<?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="6.3300"
                        yFract="0.7500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a6"
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                        xFract="0.7500"
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                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.37981999"/>
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                        y3="4.2200"
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                        zFract="0.18991"/>
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                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
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                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a16"
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                        xFract="0.7500"
                        y3="0.0000"
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                        id="a19"
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                        xFract="0.5000"
                        y3="6.3300"
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                        zFract="0.0000"/>
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                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        xFract="0.0000"
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                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.37981999"/>
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                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
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                        y3="6.3300"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.09495"/>
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                        y3="4.2200"
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                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a66" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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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="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="9.4395"
                           zFract="0.42481998"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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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="8.4396"
                           zFract="0.37981998"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
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                           yFract="0.5000"
                           z3="6.32959"
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                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                     <bond atomRefs2="a25 a48" order="S"/>
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                     <bond atomRefs2="a31 a71" order="S"/>
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                     <bond atomRefs2="a34 a80" order="S"/>
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                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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="2.11219"
                           xFract="0.25025948"
                           y3="6.3294"
                           yFract="0.74992891"
                           z3="9.42043"
                           zFract="0.42396175"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11036"
                           xFract="0.25004265"
                           y3="-0.00318"
                           yFract="-0.00037678"
                           z3="4.22738"
                           zFract="0.19025113"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.05229"
                           xFract="-0.0061955"
                           y3="6.33509"
                           yFract="0.75060308"
                           z3="8.42649"
                           zFract="0.37922997"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00103"
                           xFract="-0.00012204"
                           y3="2.10907"
                           yFract="0.24988981"
                           z3="4.22598"
                           zFract="0.19018812"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22092"
                           xFract="0.500109"
                           y3="2.11443"
                           yFract="0.25052488"
                           z3="4.21389"
                           zFract="0.18964401"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00404"
                           xFract="0.00047867"
                           y3="2.10367"
                           yFract="0.24925"
                           z3="8.4371"
                           zFract="0.37970747"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21576"
                           xFract="0.49949763"
                           y3="2.1055"
                           yFract="0.24946682"
                           z3="8.43951"
                           zFract="0.37981593"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33107"
                           xFract="0.75012678"
                           y3="4.2175"
                           yFract="0.49970379"
                           z3="4.21732"
                           zFract="0.18979838"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33167"
                           xFract="0.75019787"
                           y3="2.1026"
                           yFract="0.24912322"
                           z3="6.34037"
                           zFract="0.28534518"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22039"
                           xFract="0.50004621"
                           y3="-0.00382"
                           yFract="-0.00045261"
                           z3="6.34079"
                           zFract="0.28536409"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33884"
                           xFract="0.75104739"
                           y3="0.00251"
                           yFract="0.00029739"
                           z3="4.21934"
                           zFract="0.18988929"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21347"
                           xFract="0.4992263"
                           y3="6.32772"
                           yFract="0.74972986"
                           z3="4.21715"
                           zFract="0.18979073"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10812"
                           xFract="0.24977725"
                           y3="2.10741"
                           yFract="0.24969313"
                           z3="6.33718"
                           zFract="0.28520162"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10888"
                           xFract="0.2498673"
                           y3="4.22447"
                           yFract="0.50052962"
                           z3="4.21713"
                           zFract="0.18978983"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0033"
                           xFract="0.000391"
                           y3="6.33234"
                           yFract="0.75027725"
                           z3="4.21701"
                           zFract="0.18978443"/>
                     <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="2.11238"
                           xFract="0.25028199"
                           y3="0.04809"
                           yFract="0.00569787"
                           z3="8.46037"
                           zFract="0.38075473"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32793"
                           xFract="0.74975474"
                           y3="-0.00075"
                           yFract="-0.00008886"
                           z3="8.4704"
                           zFract="0.38120612"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.26402"
                           xFract="0.50521564"
                           y3="6.33349"
                           yFract="0.75041351"
                           z3="8.45847"
                           zFract="0.38066922"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00199"
                           xFract="-0.00023578"
                           y3="-0.00077"
                           yFract="-0.00009123"
                           z3="6.34503"
                           zFract="0.28555491"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1124"
                           xFract="0.25028436"
                           y3="4.17322"
                           yFract="0.49445735"
                           z3="8.46309"
                           zFract="0.38087714"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32623"
                           xFract="0.74955332"
                           y3="6.33836"
                           yFract="0.75099052"
                           z3="6.34285"
                           zFract="0.2854568"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11359"
                           xFract="0.25042536"
                           y3="6.33091"
                           yFract="0.75010782"
                           z3="6.29252"
                           zFract="0.28319172"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32618"
                           xFract="0.74954739"
                           y3="4.22134"
                           yFract="0.50015877"
                           z3="8.45086"
                           zFract="0.38032673"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21553"
                           xFract="0.49947038"
                           y3="4.22257"
                           yFract="0.5003045"
                           z3="6.34133"
                           zFract="0.28538839"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00448"
                           xFract="0.00053081"
                           y3="4.22106"
                           yFract="0.50012559"
                           z3="6.34034"
                           zFract="0.28534383"/>
                     <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="0.00002"
                           xFract="0.00000237"
                           y3="2.11182"
                           yFract="0.25021564"
                           z3="6.30688"
                           zFract="0.28383798"/>
                     <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="2.11088"
                           xFract="0.25010427"
                           y3="0.00179"
                           yFract="0.00021209"
                           z3="6.29277"
                           zFract="0.28320297"/>
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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="0.00039929"
                           y3="0.03061"
                           yFract="0.00362678"
                           z3="4.21833"
                           zFract="0.18984383"/>
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                           id="a48"
                           x3="0.00793"
                           xFract="0.00093957"
                           y3="-0.00618"
                           yFract="-0.00073223"
                           z3="8.44403"
                           zFract="0.38001935"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24926777"
                           y3="2.11412"
                           yFract="0.25048815"
                           z3="4.2174"
                           zFract="0.18980198"/>
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                           xFract="0.25017417"
                           y3="2.10449"
                           yFract="0.24934716"
                           z3="8.43992"
                           zFract="0.37983438"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.21993"
                           xFract="0.49999171"
                           y3="2.09341"
                           yFract="0.24803436"
                           z3="6.32318"
                           zFract="0.28457156"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74934123"
                           y3="0.01627"
                           yFract="0.00192773"
                           z3="6.27895"
                           zFract="0.28258101"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50053791"
                           y3="0.00059"
                           yFract="0.00006991"
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                           zFract="0.18984113"/>
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                           xFract="0.49893602"
                           y3="0.00742"
                           yFract="0.00087915"
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                           zFract="0.37977363"/>
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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="6.33827"
                           xFract="0.75097986"
                           y3="2.11268"
                           yFract="0.25031754"
                           z3="4.22456"
                           zFract="0.19012421"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11619"
                           xFract="0.25073341"
                           y3="6.32789"
                           yFract="0.74975"
                           z3="9.50166"
                           zFract="0.42761746"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11078"
                           xFract="0.25009242"
                           y3="-0.00489"
                           yFract="-0.00057938"
                           z3="4.23644"
                           zFract="0.19065887"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.12388"
                           xFract="-0.01467773"
                           y3="6.34293"
                           yFract="0.75153199"
                           z3="8.40787"
                           zFract="0.37839199"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00221"
                           xFract="-0.00026185"
                           y3="2.1080"
                           yFract="0.24976303"
                           z3="4.23393"
                           zFract="0.1905459"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22292"
                           xFract="0.50034597"
                           y3="2.12055"
                           yFract="0.25125"
                           z3="4.20601"
                           zFract="0.18928938"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00792"
                           xFract="0.00093839"
                           y3="2.09464"
                           yFract="0.24818009"
                           z3="8.43293"
                           zFract="0.3795198"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21086"
                           xFract="0.49891706"
                           y3="2.0986"
                           yFract="0.24864929"
                           z3="8.43964"
                           zFract="0.37982178"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33401"
                           xFract="0.75047512"
                           y3="4.21195"
                           yFract="0.49904621"
                           z3="4.21369"
                           zFract="0.18963501"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33338"
                           xFract="0.75040047"
                           y3="2.0916"
                           yFract="0.24781991"
                           z3="6.35349"
                           zFract="0.28593564"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22138"
                           xFract="0.50016351"
                           y3="-0.00853"
                           yFract="-0.00101066"
                           z3="6.3545"
                           zFract="0.2859811"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35184"
                           xFract="0.75258768"
                           y3="0.0080"
                           yFract="0.00094787"
                           z3="4.21653"
                           zFract="0.18976283"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20505"
                           xFract="0.49822867"
                           y3="6.32536"
                           yFract="0.74945024"
                           z3="4.21145"
                           zFract="0.1895342"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10607"
                           xFract="0.24953436"
                           y3="2.10415"
                           yFract="0.24930687"
                           z3="6.34346"
                           zFract="0.28548425"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10571"
                           xFract="0.24949171"
                           y3="4.22811"
                           yFract="0.5009609"
                           z3="4.21116"
                           zFract="0.18952115"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0069"
                           xFract="0.00081754"
                           y3="6.33501"
                           yFract="0.7505936"
                           z3="4.2122"
                           zFract="0.18956796"/>
                     <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="2.11557"
                           xFract="0.25065995"
                           y3="0.11539"
                           yFract="0.0136718"
                           z3="8.49117"
                           zFract="0.38214086"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3248"
                           xFract="0.74938389"
                           y3="0.00011"
                           yFract="0.00001303"
                           z3="8.51553"
                           zFract="0.38323717"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.32546"
                           xFract="0.51249526"
                           y3="6.33923"
                           yFract="0.7510936"
                           z3="8.4856"
                           zFract="0.38189019"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00477"
                           xFract="-0.00056517"
                           y3="-0.00049"
                           yFract="-0.00005806"
                           z3="6.36601"
                           zFract="0.2864991"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.11555"
                           xFract="0.25065758"
                           y3="4.10695"
                           yFract="0.48660545"
                           z3="8.49722"
                           zFract="0.38241314"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31957"
                           xFract="0.74876422"
                           y3="6.35119"
                           yFract="0.75251066"
                           z3="6.35898"
                           zFract="0.28618272"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11968"
                           xFract="0.25114692"
                           y3="6.33202"
                           yFract="0.75023934"
                           z3="6.24259"
                           zFract="0.28094464"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32097"
                           xFract="0.74893009"
                           y3="4.22046"
                           yFract="0.5000545"
                           z3="8.46633"
                           zFract="0.38102295"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20868"
                           xFract="0.49865877"
                           y3="4.22554"
                           yFract="0.5006564"
                           z3="6.35797"
                           zFract="0.28613726"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0113"
                           xFract="0.00133886"
                           y3="4.2214"
                           yFract="0.50016588"
                           z3="6.3547"
                           zFract="0.2859901"/>
                     <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="0.00063"
                           xFract="0.00007464"
                           y3="2.11373"
                           yFract="0.25044194"
                           z3="6.2763"
                           zFract="0.28246175"/>
                     <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="2.10945"
                           xFract="0.24993483"
                           y3="0.00351"
                           yFract="0.00041588"
                           z3="6.24056"
                           zFract="0.28085329"/>
                     <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="0.00978"
                           xFract="0.00115877"
                           y3="0.07602"
                           yFract="0.00900711"
                           z3="4.21682"
                           zFract="0.18977588"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01995"
                           xFract="0.00236374"
                           y3="-0.01527"
                           yFract="-0.00180924"
                           z3="8.45223"
                           zFract="0.38038839"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24837322"
                           y3="2.11914"
                           yFract="0.25108294"
                           z3="4.2131"
                           zFract="0.18960846"/>
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                           xFract="0.2503436"
                           y3="2.0965"
                           yFract="0.24840047"
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                           zFract="0.37988389"/>
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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="0.49987322"
                           y3="2.07013"
                           yFract="0.24527607"
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                           zFract="0.28427453"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.00441351"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.24888389"
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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">
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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="0.25075948"
                           y3="6.3278"
                           yFract="0.74973934"
                           z3="9.50619"
                           zFract="0.42782133"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25009597"
                           y3="-0.00498"
                           yFract="-0.00059005"
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                           zFract="0.19068137"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.12787"
                           xFract="-0.01515047"
                           y3="6.34337"
                           yFract="0.75158412"
                           z3="8.40683"
                           zFract="0.37834518"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00228"
                           xFract="-0.00027014"
                           y3="2.10794"
                           yFract="0.24975592"
                           z3="4.23437"
                           zFract="0.19056571"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22304"
                           xFract="0.50036019"
                           y3="2.12089"
                           yFract="0.25129028"
                           z3="4.20557"
                           zFract="0.18926958"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00814"
                           xFract="0.00096445"
                           y3="2.09413"
                           yFract="0.24811967"
                           z3="8.4327"
                           zFract="0.37950945"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21058"
                           xFract="0.49888389"
                           y3="2.09822"
                           yFract="0.24860427"
                           z3="8.43965"
                           zFract="0.37982223"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33417"
                           xFract="0.75049408"
                           y3="4.21164"
                           yFract="0.49900948"
                           z3="4.21349"
                           zFract="0.18962601"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33347"
                           xFract="0.75041114"
                           y3="2.09099"
                           yFract="0.24774763"
                           z3="6.35422"
                           zFract="0.2859685"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22144"
                           xFract="0.50017062"
                           y3="-0.00879"
                           yFract="-0.00104147"
                           z3="6.35526"
                           zFract="0.2860153"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35256"
                           xFract="0.75267299"
                           y3="0.00831"
                           yFract="0.0009846"
                           z3="4.21638"
                           zFract="0.18975608"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20458"
                           xFract="0.49817299"
                           y3="6.32523"
                           yFract="0.74943483"
                           z3="4.21113"
                           zFract="0.1895198"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10596"
                           xFract="0.24952133"
                           y3="2.10397"
                           yFract="0.24928555"
                           z3="6.34381"
                           zFract="0.2855"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10553"
                           xFract="0.24947038"
                           y3="4.22832"
                           yFract="0.50098578"
                           z3="4.21083"
                           zFract="0.1895063"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00711"
                           xFract="0.00084242"
                           y3="6.33516"
                           yFract="0.75061137"
                           z3="4.21193"
                           zFract="0.18955581"/>
                     <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="2.11575"
                           xFract="0.25068128"
                           y3="0.11914"
                           yFract="0.01411611"
                           z3="8.49289"
                           zFract="0.38221827"/>
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                           id="a26"
                           x3="6.32462"
                           xFract="0.74936256"
                           y3="0.00016"
                           yFract="0.00001896"
                           z3="8.51804"
                           zFract="0.38335014"/>
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                           id="a27"
                           x3="4.32888"
                           xFract="0.51290047"
                           y3="6.33955"
                           yFract="0.75113152"
                           z3="8.48712"
                           zFract="0.3819586"/>
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                           id="a28"
                           x3="-0.00492"
                           xFract="-0.00058294"
                           y3="-0.00048"
                           yFract="-0.00005687"
                           z3="6.36718"
                           zFract="0.28655176"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="2.11573"
                           xFract="0.25067891"
                           y3="4.10326"
                           yFract="0.48616825"
                           z3="8.49912"
                           zFract="0.38249865"/>
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                           id="a32"
                           x3="6.3192"
                           xFract="0.74872038"
                           y3="6.35191"
                           yFract="0.75259597"
                           z3="6.35988"
                           zFract="0.28622322"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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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                           x3="2.12002"
                           xFract="0.2511872"
                           y3="6.33209"
                           yFract="0.75024763"
                           z3="6.23981"
                           zFract="0.28081953"/>
                     <atom elementType="Zn"
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                           x3="6.32068"
                           xFract="0.74889573"
                           y3="4.22041"
                           yFract="0.50004858"
                           z3="8.46719"
                           zFract="0.38106166"/>
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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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                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a49" 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.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>
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                           id="a1"
                           x3="2.11591"
                           xFract="0.25070024"
                           y3="6.32723"
                           yFract="0.7496718"
                           z3="9.53207"
                           zFract="0.42898605"/>
                     <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="a3"
                           x3="2.11275"
                           xFract="0.25032583"
                           y3="0.00186"
                           yFract="0.00022038"
                           z3="4.22804"
                           zFract="0.19028083"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.10301"
                           xFract="-0.01220498"
                           y3="6.34416"
                           yFract="0.75167773"
                           z3="8.40966"
                           zFract="0.37847255"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00133"
                           xFract="-0.00015758"
                           y3="2.10957"
                           yFract="0.24994905"
                           z3="4.23098"
                           zFract="0.19041314"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2238"
                           xFract="0.50045024"
                           y3="2.11955"
                           yFract="0.25113152"
                           z3="4.20743"
                           zFract="0.18935329"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00122"
                           xFract="0.00014455"
                           y3="2.09408"
                           yFract="0.24811374"
                           z3="8.43253"
                           zFract="0.3795018"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21563"
                           xFract="0.49948223"
                           y3="2.0982"
                           yFract="0.2486019"
                           z3="8.44056"
                           zFract="0.37986319"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3351"
                           xFract="0.75060427"
                           y3="4.20961"
                           yFract="0.49876896"
                           z3="4.2129"
                           zFract="0.18959946"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3317"
                           xFract="0.75020142"
                           y3="2.09075"
                           yFract="0.24771919"
                           z3="6.34863"
                           zFract="0.28571692"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22205"
                           xFract="0.50024289"
                           y3="-0.00748"
                           yFract="-0.00088626"
                           z3="6.34778"
                           zFract="0.28567867"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35098"
                           xFract="0.75248578"
                           y3="0.01018"
                           yFract="0.00120616"
                           z3="4.20747"
                           zFract="0.18935509"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20908"
                           xFract="0.49870616"
                           y3="6.32734"
                           yFract="0.74968483"
                           z3="4.20385"
                           zFract="0.18919217"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10753"
                           xFract="0.24970735"
                           y3="2.10478"
                           yFract="0.24938152"
                           z3="6.33127"
                           zFract="0.28493564"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10393"
                           xFract="0.24928081"
                           y3="4.22205"
                           yFract="0.50024289"
                           z3="4.20262"
                           zFract="0.18913681"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00374"
                           xFract="0.00044313"
                           y3="6.33434"
                           yFract="0.75051422"
                           z3="4.21116"
                           zFract="0.18952115"/>
                     <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="2.11488"
                           xFract="0.2505782"
                           y3="0.10341"
                           yFract="0.01225237"
                           z3="8.49553"
                           zFract="0.38233708"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32427"
                           xFract="0.74932109"
                           y3="0.00612"
                           yFract="0.00072512"
                           z3="8.51909"
                           zFract="0.38339739"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.31822"
                           xFract="0.51163744"
                           y3="6.34128"
                           yFract="0.75133649"
                           z3="8.48757"
                           zFract="0.38197885"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0041"
                           xFract="-0.00048578"
                           y3="0.00131"
                           yFract="0.00015521"
                           z3="6.36384"
                           zFract="0.28640144"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.11455"
                           xFract="0.2505391"
                           y3="4.11414"
                           yFract="0.48745735"
                           z3="8.50075"
                           zFract="0.38257201"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31607"
                           xFract="0.74834953"
                           y3="6.35398"
                           yFract="0.75284123"
                           z3="6.3494"
                           zFract="0.28575158"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12061"
                           xFract="0.25125711"
                           y3="6.33182"
                           yFract="0.75021564"
                           z3="6.24913"
                           zFract="0.28123897"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32198"
                           xFract="0.74904976"
                           y3="4.21155"
                           yFract="0.49899882"
                           z3="8.46519"
                           zFract="0.38097165"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20733"
                           xFract="0.49849882"
                           y3="4.22503"
                           yFract="0.50059597"
                           z3="6.35772"
                           zFract="0.28612601"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01242"
                           xFract="0.00147156"
                           y3="4.22007"
                           yFract="0.50000829"
                           z3="6.35497"
                           zFract="0.28600225"/>
                     <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="0.00246"
                           xFract="0.00029147"
                           y3="2.1127"
                           yFract="0.25031991"
                           z3="6.27783"
                           zFract="0.2825306"/>
                     <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="2.10448"
                           xFract="0.24934597"
                           y3="0.00367"
                           yFract="0.00043483"
                           z3="6.24459"
                           zFract="0.28103465"/>
                     <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="0.01266"
                           xFract="0.0015"
                           y3="0.08215"
                           yFract="0.00973341"
                           z3="4.21589"
                           zFract="0.18973402"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02074"
                           xFract="0.00245735"
                           y3="-0.01277"
                           yFract="-0.00151303"
                           z3="8.45743"
                           zFract="0.38062241"/>
                     <atom elementType="O"
                           id="a49"
                           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="2.09833"
                           xFract="0.2486173"
                           y3="2.11696"
                           yFract="0.25082464"
                           z3="4.21063"
                           zFract="0.1894973"/>
                     <atom elementType="O"
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                           x3="2.11084"
                           xFract="0.25009953"
                           y3="2.09736"
                           yFract="0.24850237"
                           z3="8.44167"
                           zFract="0.37991314"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
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                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a43" 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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11381"
                           xFract="0.25045142"
                           y3="6.32661"
                           yFract="0.74959834"
                           z3="9.53399"
                           zFract="0.42907246"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11527"
                           xFract="0.25062441"
                           y3="0.01343"
                           yFract="0.00159123"
                           z3="4.21362"
                           zFract="0.18963186"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.07357"
                           xFract="-0.00871682"
                           y3="6.34703"
                           yFract="0.75201777"
                           z3="8.41131"
                           zFract="0.3785468"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0001"
                           xFract="-0.00001185"
                           y3="2.1119"
                           yFract="0.25022512"
                           z3="4.22545"
                           zFract="0.19016427"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22606"
                           xFract="0.50071801"
                           y3="2.11894"
                           yFract="0.25105924"
                           z3="4.20884"
                           zFract="0.18941674"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01012"
                           xFract="-0.00119905"
                           y3="2.09214"
                           yFract="0.24788389"
                           z3="8.43141"
                           zFract="0.3794514"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22278"
                           xFract="0.50032938"
                           y3="2.09673"
                           yFract="0.24842773"
                           z3="8.44252"
                           zFract="0.3799514"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33748"
                           xFract="0.75088626"
                           y3="4.20415"
                           yFract="0.49812204"
                           z3="4.21201"
                           zFract="0.18955941"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32879"
                           xFract="0.74985664"
                           y3="2.08846"
                           yFract="0.24744787"
                           z3="6.33979"
                           zFract="0.28531908"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22259"
                           xFract="0.50030687"
                           y3="-0.00591"
                           yFract="-0.00070024"
                           z3="6.33657"
                           zFract="0.28517417"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35119"
                           xFract="0.75251066"
                           y3="0.01573"
                           yFract="0.00186374"
                           z3="4.19255"
                           zFract="0.18868362"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21487"
                           xFract="0.49939218"
                           y3="6.33024"
                           yFract="0.75002844"
                           z3="4.19053"
                           zFract="0.18859271"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.10549"
                           yFract="0.24946564"
                           z3="6.31008"
                           zFract="0.283982"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10038"
                           xFract="0.24886019"
                           y3="4.21144"
                           yFract="0.49898578"
                           z3="4.18784"
                           zFract="0.18847165"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00116"
                           xFract="-0.00013744"
                           y3="6.3333"
                           yFract="0.750391"
                           z3="4.20894"
                           zFract="0.18942124"/>
                     <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="2.11381"
                           xFract="0.25045142"
                           y3="0.0869"
                           yFract="0.01029621"
                           z3="8.5059"
                           zFract="0.38280378"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32327"
                           xFract="0.74920261"
                           y3="0.01624"
                           yFract="0.00192417"
                           z3="8.5296"
                           zFract="0.38387039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.30857"
                           xFract="0.51049408"
                           y3="6.34559"
                           yFract="0.75184716"
                           z3="8.4935"
                           zFract="0.38224572"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00261"
                           xFract="-0.00030924"
                           y3="0.0046"
                           yFract="0.00054502"
                           z3="6.36116"
                           zFract="0.28628083"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.11286"
                           xFract="0.25033886"
                           y3="4.12269"
                           yFract="0.48847038"
                           z3="8.51003"
                           zFract="0.38298965"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.30944"
                           xFract="0.74756398"
                           y3="6.3596"
                           yFract="0.75350711"
                           z3="6.33517"
                           zFract="0.28511116"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12334"
                           xFract="0.25158057"
                           y3="6.33152"
                           yFract="0.75018009"
                           z3="6.25591"
                           zFract="0.2815441"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32394"
                           xFract="0.74928199"
                           y3="4.19673"
                           yFract="0.49724289"
                           z3="8.46425"
                           zFract="0.38092934"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2041"
                           xFract="0.49811611"
                           y3="4.22451"
                           yFract="0.50053436"
                           z3="6.35869"
                           zFract="0.28616967"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01504"
                           xFract="0.00178199"
                           y3="4.21767"
                           yFract="0.49972393"
                           z3="6.35679"
                           zFract="0.28608416"/>
                     <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="0.00503"
                           xFract="0.00059597"
                           y3="2.11128"
                           yFract="0.25015166"
                           z3="6.27885"
                           zFract="0.28257651"/>
                     <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="2.0947"
                           xFract="0.2481872"
                           y3="0.00363"
                           yFract="0.00043009"
                           z3="6.24766"
                           zFract="0.28117282"/>
                     <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="0.01823"
                           xFract="0.00215995"
                           y3="0.09767"
                           yFract="0.01157227"
                           z3="4.21309"
                           zFract="0.18960801"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0234"
                           xFract="0.00277251"
                           y3="-0.00896"
                           yFract="-0.00106161"
                           z3="8.46916"
                           zFract="0.38115032"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24917773"
                           y3="2.11374"
                           yFract="0.25044313"
                           z3="4.20484"
                           zFract="0.18923672"/>
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                           xFract="0.24961019"
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                           zFract="0.37994644"/>
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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="0.49905095"
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                           yFract="0.24585664"
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                           zFract="0.28457651"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.00231635"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49715403"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75134123"
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                           yFract="0.25108531"
                           z3="4.21598"
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                           xFract="0.75041706"
                           y3="2.10053"
                           yFract="0.24887796"
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                           zFract="0.38043024"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00357346"
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                           yFract="0.74950948"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.10729"
                           xFract="0.24967891"
                           y3="4.21505"
                           yFract="0.49941351"
                           z3="6.24228"
                           zFract="0.28093069"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           x3="-0.00485"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.12">
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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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                           z3="9.55467"
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                           xFract="0.5000"
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                           z3="0.0000"
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                           zFract="0.38000405"/>
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                           yFract="0.49774882"
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                           y3="2.1100"
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                           y3="0.01926"
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                           zFract="0.18843789"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.7500936"
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                           y3="2.10538"
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                           yFract="0.49850237"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           y3="0.0834"
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                           z3="8.51288"
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                           yFract="0.0023436"
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                           yFract="0.75212085"
                           z3="8.49833"
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                           y3="0.00592"
                           yFract="0.00070142"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11273"
                           xFract="0.25032346"
                           y3="6.32393"
                           yFract="0.74928081"
                           z3="9.58756"
                           zFract="0.43148335"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11555"
                           xFract="0.25065758"
                           y3="0.02414"
                           yFract="0.00286019"
                           z3="4.19816"
                           zFract="0.18893609"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.05569"
                           xFract="-0.00659834"
                           y3="6.35165"
                           yFract="0.75256517"
                           z3="8.41124"
                           zFract="0.37854365"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00074"
                           xFract="0.00008768"
                           y3="2.11375"
                           yFract="0.25044431"
                           z3="4.2191"
                           zFract="0.18987849"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22993"
                           xFract="0.50117654"
                           y3="2.12099"
                           yFract="0.25130213"
                           z3="4.20771"
                           zFract="0.18936589"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.02013"
                           xFract="-0.00238507"
                           y3="2.08819"
                           yFract="0.24741588"
                           z3="8.42972"
                           zFract="0.37937534"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2274"
                           xFract="0.50087678"
                           y3="2.09385"
                           yFract="0.24808649"
                           z3="8.44556"
                           zFract="0.38008821"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34076"
                           xFract="0.75127488"
                           y3="4.19598"
                           yFract="0.49715403"
                           z3="4.21224"
                           zFract="0.18956976"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32588"
                           xFract="0.74951185"
                           y3="2.08428"
                           yFract="0.24695261"
                           z3="6.33045"
                           zFract="0.28489874"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22151"
                           xFract="0.50017891"
                           y3="-0.00472"
                           yFract="-0.00055924"
                           z3="6.32654"
                           zFract="0.28472277"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35555"
                           xFract="0.75302725"
                           y3="0.02488"
                           yFract="0.00294787"
                           z3="4.17841"
                           zFract="0.18804725"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21813"
                           xFract="0.49977844"
                           y3="6.33167"
                           yFract="0.75019787"
                           z3="4.17634"
                           zFract="0.1879541"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11238"
                           xFract="0.25028199"
                           y3="2.10522"
                           yFract="0.24943365"
                           z3="6.28917"
                           zFract="0.28304095"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09603"
                           xFract="0.24834479"
                           y3="4.20089"
                           yFract="0.49773578"
                           z3="4.17223"
                           zFract="0.18776913"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00432"
                           xFract="-0.00051185"
                           y3="6.33265"
                           yFract="0.75031398"
                           z3="4.20586"
                           zFract="0.18928263"/>
                     <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="2.11297"
                           xFract="0.2503519"
                           y3="0.07782"
                           yFract="0.00922038"
                           z3="8.52398"
                           zFract="0.38361746"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32207"
                           xFract="0.74906043"
                           y3="0.02542"
                           yFract="0.00301185"
                           z3="8.5505"
                           zFract="0.38481098"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.30446"
                           xFract="0.51000711"
                           y3="6.35158"
                           yFract="0.75255687"
                           z3="8.50602"
                           zFract="0.38280918"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00032"
                           xFract="-0.00003791"
                           y3="0.00801"
                           yFract="0.00094905"
                           z3="6.36099"
                           zFract="0.28627318"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.11121"
                           xFract="0.25014336"
                           y3="4.12384"
                           yFract="0.48860664"
                           z3="8.52768"
                           zFract="0.38378398"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.30148"
                           xFract="0.74662085"
                           y3="6.36687"
                           yFract="0.75436848"
                           z3="6.32634"
                           zFract="0.28471377"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12772"
                           xFract="0.25209953"
                           y3="6.33142"
                           yFract="0.75016825"
                           z3="6.25517"
                           zFract="0.2815108"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3264"
                           xFract="0.74957346"
                           y3="4.1835"
                           yFract="0.49567536"
                           z3="8.46615"
                           zFract="0.38101485"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19901"
                           xFract="0.49751303"
                           y3="4.22481"
                           yFract="0.50056991"
                           z3="6.36345"
                           zFract="0.28638389"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01917"
                           xFract="0.00227133"
                           y3="4.21533"
                           yFract="0.49944668"
                           z3="6.36247"
                           zFract="0.28633978"/>
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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="0.00605"
                           xFract="0.00071682"
                           y3="2.11089"
                           yFract="0.25010545"
                           z3="6.27604"
                           zFract="0.28245005"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24673697"
                           y3="0.00183"
                           yFract="0.00021682"
                           z3="6.24341"
                           zFract="0.28098155"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00292417"
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                           yFract="0.01474052"
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                           zFract="0.18932988"/>
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                           xFract="0.00344431"
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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 id="calculation.position.14">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.25021209"
                           y3="6.32265"
                           yFract="0.74912915"
                           z3="9.60434"
                           zFract="0.43223852"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11403"
                           xFract="0.25047749"
                           y3="0.02564"
                           yFract="0.00303791"
                           z3="4.19386"
                           zFract="0.18874257"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a5"
                           x3="-0.05705"
                           xFract="-0.00675948"
                           y3="6.35403"
                           yFract="0.75284716"
                           z3="8.41034"
                           zFract="0.37850315"/>
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00074"
                           xFract="0.00008768"
                           y3="2.11404"
                           yFract="0.25047867"
                           z3="4.2167"
                           zFract="0.18977048"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23176"
                           xFract="0.50139336"
                           y3="2.12324"
                           yFract="0.25156872"
                           z3="4.20555"
                           zFract="0.18926868"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.02136"
                           xFract="-0.00253081"
                           y3="2.0858"
                           yFract="0.2471327"
                           z3="8.42908"
                           zFract="0.37934653"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22658"
                           xFract="0.50077962"
                           y3="2.0925"
                           yFract="0.24792654"
                           z3="8.4470"
                           zFract="0.38015302"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34197"
                           xFract="0.75141825"
                           y3="4.19285"
                           yFract="0.49678318"
                           z3="4.21322"
                           zFract="0.18961386"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32516"
                           xFract="0.74942654"
                           y3="2.08205"
                           yFract="0.24668839"
                           z3="6.32829"
                           zFract="0.28480153"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21999"
                           xFract="0.49999882"
                           y3="-0.00478"
                           yFract="-0.00056635"
                           z3="6.32479"
                           zFract="0.28464401"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3592"
                           xFract="0.75345972"
                           y3="0.02897"
                           yFract="0.00343246"
                           z3="4.17551"
                           zFract="0.18791674"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21747"
                           xFract="0.49970024"
                           y3="6.3309"
                           yFract="0.75010664"
                           z3="4.17238"
                           zFract="0.18777588"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11271"
                           xFract="0.25032109"
                           y3="2.1045"
                           yFract="0.24934834"
                           z3="6.28474"
                           zFract="0.28284158"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09466"
                           xFract="0.24818246"
                           y3="4.19871"
                           yFract="0.49747749"
                           z3="4.1681"
                           zFract="0.18758326"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.00385"
                           xFract="-0.00045616"
                           y3="6.33277"
                           yFract="0.7503282"
                           z3="4.2047"
                           zFract="0.18923042"/>
                     <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="2.11276"
                           xFract="0.25032701"
                           y3="0.07944"
                           yFract="0.00941232"
                           z3="8.53356"
                           zFract="0.3840486"/>
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                           id="a26"
                           x3="6.32177"
                           xFract="0.74902488"
                           y3="0.02658"
                           yFract="0.00314929"
                           z3="8.56245"
                           zFract="0.38534878"/>
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                           id="a27"
                           x3="4.30627"
                           xFract="0.51022156"
                           y3="6.35414"
                           yFract="0.75286019"
                           z3="8.51355"
                           zFract="0.38314806"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00078"
                           xFract="0.00009242"
                           y3="0.00856"
                           yFract="0.00101422"
                           z3="6.36266"
                           zFract="0.28634833"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="2.11076"
                           xFract="0.25009005"
                           y3="4.12022"
                           yFract="0.48817773"
                           z3="8.53762"
                           zFract="0.38423132"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29872"
                           xFract="0.74629384"
                           y3="6.36944"
                           yFract="0.75467299"
                           z3="6.32788"
                           zFract="0.28478308"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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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                           x3="2.12943"
                           xFract="0.25230213"
                           y3="6.33156"
                           yFract="0.75018483"
                           z3="6.25047"
                           zFract="0.28129928"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32739"
                           xFract="0.74969076"
                           y3="4.18153"
                           yFract="0.49544194"
                           z3="8.4687"
                           zFract="0.38112961"/>
                     <atom elementType="Zn"
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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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                           id="a38"
                           x3="4.19658"
                           xFract="0.49722512"
                           y3="4.22558"
                           yFract="0.50066114"
                           z3="6.36742"
                           zFract="0.28656256"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02119"
                           xFract="0.00251066"
                           y3="4.21501"
                           yFract="0.49940877"
                           z3="6.3669"
                           zFract="0.28653915"/>
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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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                           id="a43"
                           x3="0.00515"
                           xFract="0.00061019"
                           y3="2.1115"
                           yFract="0.25017773"
                           z3="6.27273"
                           zFract="0.28230108"/>
                     <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="2.07792"
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                     <bond atomRefs2="a34 a72" order="S"/>
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                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
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                     <bond atomRefs2="a38 a75" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
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                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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>
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                           id="a1"
                           x3="2.10834"
                           xFract="0.24980332"
                           y3="6.31738"
                           yFract="0.74850474"
                           z3="9.67497"
                           zFract="0.43541719"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1083"
                           xFract="0.24979858"
                           y3="0.03023"
                           yFract="0.00358175"
                           z3="4.17906"
                           zFract="0.18807651"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.0633"
                           xFract="-0.0075"
                           y3="6.3629"
                           yFract="0.7538981"
                           z3="8.40729"
                           zFract="0.37836589"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00071"
                           xFract="0.00008412"
                           y3="2.11531"
                           yFract="0.25062915"
                           z3="4.2082"
                           zFract="0.18938794"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23811"
                           xFract="0.50214573"
                           y3="2.13153"
                           yFract="0.25255095"
                           z3="4.19739"
                           zFract="0.18890144"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.02493"
                           xFract="-0.00295379"
                           y3="2.07683"
                           yFract="0.24606991"
                           z3="8.42698"
                           zFract="0.37925203"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22295"
                           xFract="0.50034953"
                           y3="2.08773"
                           yFract="0.24736137"
                           z3="8.45226"
                           zFract="0.38038974"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34615"
                           xFract="0.75191351"
                           y3="4.18218"
                           yFract="0.49551896"
                           z3="4.21703"
                           zFract="0.18978533"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3227"
                           xFract="0.74913507"
                           y3="2.07393"
                           yFract="0.2457263"
                           z3="6.32154"
                           zFract="0.28449775"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2142"
                           xFract="0.4993128"
                           y3="-0.00513"
                           yFract="-0.00060782"
                           z3="6.3191"
                           zFract="0.28438794"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37261"
                           xFract="0.75504858"
                           y3="0.04322"
                           yFract="0.00512085"
                           z3="4.16607"
                           zFract="0.1874919"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21477"
                           xFract="0.49938033"
                           y3="6.32787"
                           yFract="0.74974763"
                           z3="4.15874"
                           zFract="0.18716202"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11363"
                           xFract="0.25043009"
                           y3="2.10168"
                           yFract="0.24901422"
                           z3="6.27013"
                           zFract="0.28218407"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.08998"
                           xFract="0.24762796"
                           y3="4.19166"
                           yFract="0.49664218"
                           z3="4.15411"
                           zFract="0.18695365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00187"
                           xFract="-0.00022156"
                           y3="6.3333"
                           yFract="0.750391"
                           z3="4.20058"
                           zFract="0.189045"/>
                     <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="2.11194"
                           xFract="0.25022986"
                           y3="0.08605"
                           yFract="0.0101955"
                           z3="8.56909"
                           zFract="0.38564761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32084"
                           xFract="0.74891469"
                           y3="0.02998"
                           yFract="0.00355213"
                           z3="8.60645"
                           zFract="0.38732898"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.3134"
                           xFract="0.51106635"
                           y3="6.36337"
                           yFract="0.75395379"
                           z3="8.54157"
                           zFract="0.38440909"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00466"
                           xFract="0.00055213"
                           y3="0.01015"
                           yFract="0.00120261"
                           z3="6.36927"
                           zFract="0.28664581"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10918"
                           xFract="0.24990284"
                           y3="4.10645"
                           yFract="0.48654621"
                           z3="8.57451"
                           zFract="0.38589154"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28901"
                           xFract="0.74514336"
                           y3="6.37858"
                           yFract="0.75575592"
                           z3="6.33478"
                           zFract="0.28509361"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13515"
                           xFract="0.25297986"
                           y3="6.33218"
                           yFract="0.75025829"
                           z3="6.23258"
                           zFract="0.28049415"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33097"
                           xFract="0.75011493"
                           y3="4.17531"
                           yFract="0.49470498"
                           z3="8.47852"
                           zFract="0.38157156"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18777"
                           xFract="0.49618128"
                           y3="4.22853"
                           yFract="0.50101066"
                           z3="6.38254"
                           zFract="0.28724302"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0286"
                           xFract="0.00338863"
                           y3="4.21411"
                           yFract="0.49930213"
                           z3="6.38377"
                           zFract="0.28729838"/>
                     <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="0.00167"
                           xFract="0.00019787"
                           y3="2.11389"
                           yFract="0.2504609"
                           z3="6.25986"
                           zFract="0.28172187"/>
                     <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="2.06187"
                           xFract="0.24429739"
                           y3="-0.00474"
                           yFract="-0.00056161"
                           z3="6.21698"
                           zFract="0.27979208"/>
                     <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="0.0332"
                           xFract="0.00393365"
                           y3="0.18705"
                           yFract="0.02216232"
                           z3="4.18573"
                           zFract="0.18837669"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04507"
                           xFract="0.00534005"
                           y3="-0.00279"
                           yFract="-0.00033057"
                           z3="8.53223"
                           zFract="0.38398875"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25276185"
                           y3="2.11763"
                           yFract="0.25090403"
                           z3="4.17508"
                           zFract="0.18789739"/>
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                           xFract="0.24739573"
                           y3="2.07796"
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                           z3="8.43005"
                           zFract="0.37939019"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49866469"
                           y3="2.06665"
                           yFract="0.24486374"
                           z3="6.33593"
                           zFract="0.28514536"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7525545"
                           y3="0.00916"
                           yFract="0.00108531"
                           z3="6.23059"
                           zFract="0.28040459"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50169076"
                           y3="0.00135"
                           yFract="0.00015995"
                           z3="4.17763"
                           zFract="0.18801215"/>
                     <atom elementType="O"
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                           xFract="0.49491706"
                           y3="0.03571"
                           yFract="0.00423104"
                           z3="8.46263"
                           zFract="0.38085644"/>
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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="6.31585"
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                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a43" 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.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10569"
                           xFract="0.24948934"
                           y3="6.3113"
                           yFract="0.74778436"
                           z3="9.76105"
                           zFract="0.43929118"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10332"
                           xFract="0.24920853"
                           y3="0.03075"
                           yFract="0.00364336"
                           z3="4.17084"
                           zFract="0.18770657"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.07245"
                           xFract="-0.00858412"
                           y3="6.37034"
                           yFract="0.75477962"
                           z3="8.40588"
                           zFract="0.37830243"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00055"
                           xFract="0.00006517"
                           y3="2.11694"
                           yFract="0.25082227"
                           z3="4.20264"
                           zFract="0.18913771"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.24172"
                           xFract="0.50257346"
                           y3="2.13821"
                           yFract="0.25334242"
                           z3="4.1902"
                           zFract="0.18857786"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.02457"
                           xFract="-0.00291114"
                           y3="2.06919"
                           yFract="0.24516469"
                           z3="8.42616"
                           zFract="0.37921512"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2180"
                           xFract="0.49976303"
                           y3="2.08468"
                           yFract="0.2470"
                           z3="8.45616"
                           zFract="0.38056526"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34855"
                           xFract="0.75219787"
                           y3="4.17669"
                           yFract="0.49486848"
                           z3="4.22081"
                           zFract="0.18995545"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32137"
                           xFract="0.74897749"
                           y3="2.06772"
                           yFract="0.24499052"
                           z3="6.32035"
                           zFract="0.28444419"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20912"
                           xFract="0.4987109"
                           y3="-0.00593"
                           yFract="-0.00070261"
                           z3="6.31729"
                           zFract="0.28430648"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.38312"
                           xFract="0.75629384"
                           y3="0.05172"
                           yFract="0.00612796"
                           z3="4.16284"
                           zFract="0.18734653"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21185"
                           xFract="0.49903436"
                           y3="6.3248"
                           yFract="0.74938389"
                           z3="4.15128"
                           zFract="0.18682628"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11347"
                           xFract="0.25041114"
                           y3="2.09883"
                           yFract="0.24867654"
                           z3="6.26435"
                           zFract="0.28192394"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.08756"
                           xFract="0.24734123"
                           y3="4.18945"
                           yFract="0.49638033"
                           z3="4.14727"
                           zFract="0.18664581"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00053"
                           xFract="0.0000628"
                           y3="6.3340"
                           yFract="0.75047393"
                           z3="4.19784"
                           zFract="0.18892169"/>
                     <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="2.11108"
                           xFract="0.25012796"
                           y3="0.09343"
                           yFract="0.01106991"
                           z3="8.59803"
                           zFract="0.38695005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3206"
                           xFract="0.74888626"
                           y3="0.02959"
                           yFract="0.00350592"
                           z3="8.64125"
                           zFract="0.38889514"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.3206"
                           xFract="0.51191943"
                           y3="6.37009"
                           yFract="0.75475"
                           z3="8.56475"
                           zFract="0.3854523"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00709"
                           xFract="0.00084005"
                           y3="0.00995"
                           yFract="0.00117891"
                           z3="6.37619"
                           zFract="0.28695725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10816"
                           xFract="0.24978199"
                           y3="4.09396"
                           yFract="0.48506635"
                           z3="8.60461"
                           zFract="0.38724617"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28283"
                           xFract="0.74441114"
                           y3="6.38467"
                           yFract="0.75647749"
                           z3="6.3444"
                           zFract="0.28552655"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13773"
                           xFract="0.25328555"
                           y3="6.33298"
                           yFract="0.75035308"
                           z3="6.21647"
                           zFract="0.27976913"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33357"
                           xFract="0.75042299"
                           y3="4.17383"
                           yFract="0.49452962"
                           z3="8.48776"
                           zFract="0.3819874"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18132"
                           xFract="0.49541706"
                           y3="4.23131"
                           yFract="0.50134005"
                           z3="6.39615"
                           zFract="0.28785554"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03423"
                           xFract="0.00405569"
                           y3="4.21436"
                           yFract="0.49933175"
                           z3="6.39904"
                           zFract="0.2879856"/>
                     <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="-0.00168"
                           xFract="-0.00019905"
                           y3="2.11618"
                           yFract="0.25073223"
                           z3="6.24739"
                           zFract="0.28116067"/>
                     <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="2.05152"
                           xFract="0.24307109"
                           y3="-0.00863"
                           yFract="-0.00102251"
                           z3="6.19902"
                           zFract="0.2789838"/>
                     <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="0.03689"
                           xFract="0.00437085"
                           y3="0.2228"
                           yFract="0.0263981"
                           z3="4.17044"
                           zFract="0.18768857"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05515"
                           xFract="0.00653436"
                           y3="-0.00154"
                           yFract="-0.00018246"
                           z3="8.56095"
                           zFract="0.38528128"/>
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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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                           x3="2.14803"
                           xFract="0.25450592"
                           y3="2.12218"
                           yFract="0.25144313"
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                           zFract="0.18740729"/>
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                           xFract="0.24645616"
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                           yFract="0.24499763"
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                           zFract="0.37899955"/>
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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="0.49879976"
                           y3="2.06107"
                           yFract="0.24420261"
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                           zFract="0.28528038"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="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>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.10673"
                           xFract="0.24961256"
                           y3="6.31368"
                           yFract="0.74806635"
                           z3="9.72736"
                           zFract="0.43777498"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.10527"
                           xFract="0.24943957"
                           y3="0.03055"
                           yFract="0.00361967"
                           z3="4.17406"
                           zFract="0.18785149"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.06887"
                           xFract="-0.00815995"
                           y3="6.36743"
                           yFract="0.75443483"
                           z3="8.40643"
                           zFract="0.37832718"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00061"
                           xFract="0.00007227"
                           y3="2.1163"
                           yFract="0.25074645"
                           z3="4.20482"
                           zFract="0.18923582"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.24031"
                           xFract="0.5024064"
                           y3="2.1356"
                           yFract="0.25303318"
                           z3="4.19302"
                           zFract="0.18870477"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.02471"
                           xFract="-0.00292773"
                           y3="2.07218"
                           yFract="0.24551896"
                           z3="8.42648"
                           zFract="0.37922952"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21994"
                           xFract="0.49999289"
                           y3="2.08588"
                           yFract="0.24714218"
                           z3="8.45463"
                           zFract="0.3804964"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34761"
                           xFract="0.75208649"
                           y3="4.17884"
                           yFract="0.49512322"
                           z3="4.21933"
                           zFract="0.18988884"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32189"
                           xFract="0.7490391"
                           y3="2.07015"
                           yFract="0.24527844"
                           z3="6.32081"
                           zFract="0.2844649"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21111"
                           xFract="0.49894668"
                           y3="-0.00562"
                           yFract="-0.00066588"
                           z3="6.3180"
                           zFract="0.28433843"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3790"
                           xFract="0.75580569"
                           y3="0.04839"
                           yFract="0.00573341"
                           z3="4.1641"
                           zFract="0.18740324"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2130"
                           xFract="0.49917062"
                           y3="6.32601"
                           yFract="0.74952725"
                           z3="4.1542"
                           zFract="0.1869577"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11353"
                           xFract="0.25041825"
                           y3="2.09994"
                           yFract="0.24880806"
                           z3="6.26661"
                           zFract="0.28202565"/>
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                           id="a21"
                           x3="2.08851"
                           xFract="0.24745379"
                           y3="4.19031"
                           yFract="0.49648223"
                           z3="4.14995"
                           zFract="0.18676643"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.00041"
                           xFract="-0.00004858"
                           y3="6.33373"
                           yFract="0.75044194"
                           z3="4.19891"
                           zFract="0.18896985"/>
                     <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="2.11142"
                           xFract="0.25016825"
                           y3="0.09054"
                           yFract="0.01072749"
                           z3="8.5867"
                           zFract="0.38644014"/>
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                           id="a26"
                           x3="6.32069"
                           xFract="0.74889692"
                           y3="0.02974"
                           yFract="0.0035237"
                           z3="8.62763"
                           zFract="0.38828218"/>
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                           id="a27"
                           x3="4.31778"
                           xFract="0.51158531"
                           y3="6.36746"
                           yFract="0.75443839"
                           z3="8.55568"
                           zFract="0.3850441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00614"
                           xFract="0.00072749"
                           y3="0.01003"
                           yFract="0.00118839"
                           z3="6.37348"
                           zFract="0.28683528"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="2.10856"
                           xFract="0.24982938"
                           y3="4.09885"
                           yFract="0.48564573"
                           z3="8.59283"
                           zFract="0.38671602"/>
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                           id="a32"
                           x3="6.28525"
                           xFract="0.74469787"
                           y3="6.38228"
                           yFract="0.75619431"
                           z3="6.34063"
                           zFract="0.28535689"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13672"
                           xFract="0.25316588"
                           y3="6.33267"
                           yFract="0.75031635"
                           z3="6.22277"
                           zFract="0.28005266"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33255"
                           xFract="0.75030213"
                           y3="4.17441"
                           yFract="0.49459834"
                           z3="8.48414"
                           zFract="0.38182448"/>
                     <atom elementType="Zn"
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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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                           xFract="0.49571564"
                           y3="4.23022"
                           yFract="0.5012109"
                           z3="6.39082"
                           zFract="0.28761566"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
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                     <bond atomRefs2="a41 a63" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a43" 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.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>
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                           id="a1"
                           x3="2.1031"
                           xFract="0.24918246"
                           y3="6.31302"
                           yFract="0.74798815"
                           z3="9.74316"
                           zFract="0.43848605"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10464"
                           xFract="0.24936493"
                           y3="0.02642"
                           yFract="0.00313033"
                           z3="4.17837"
                           zFract="0.18804545"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.07162"
                           xFract="-0.00848578"
                           y3="6.37037"
                           yFract="0.75478318"
                           z3="8.40981"
                           zFract="0.3784793"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00056"
                           xFract="0.00006635"
                           y3="2.11915"
                           yFract="0.25108412"
                           z3="4.20561"
                           zFract="0.18927138"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23785"
                           xFract="0.50211493"
                           y3="2.13607"
                           yFract="0.25308886"
                           z3="4.19154"
                           zFract="0.18863816"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.02009"
                           xFract="-0.00238033"
                           y3="2.06909"
                           yFract="0.24515284"
                           z3="8.42853"
                           zFract="0.37932178"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21673"
                           xFract="0.49961256"
                           y3="2.08685"
                           yFract="0.24725711"
                           z3="8.45522"
                           zFract="0.38052295"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34622"
                           xFract="0.7519218"
                           y3="4.18429"
                           yFract="0.49576896"
                           z3="4.22143"
                           zFract="0.18998335"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32232"
                           xFract="0.74909005"
                           y3="2.06959"
                           yFract="0.24521209"
                           z3="6.32866"
                           zFract="0.28481818"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20969"
                           xFract="0.49877844"
                           y3="-0.00647"
                           yFract="-0.00076659"
                           z3="6.32133"
                           zFract="0.2844883"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37927"
                           xFract="0.75583768"
                           y3="0.04341"
                           yFract="0.00514336"
                           z3="4.17009"
                           zFract="0.18767282"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2127"
                           xFract="0.49913507"
                           y3="6.32521"
                           yFract="0.74943246"
                           z3="4.1585"
                           zFract="0.18715122"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11216"
                           xFract="0.25025592"
                           y3="2.09845"
                           yFract="0.24863152"
                           z3="6.27417"
                           zFract="0.28236589"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09049"
                           xFract="0.24768839"
                           y3="4.19532"
                           yFract="0.49707583"
                           z3="4.15592"
                           zFract="0.1870351"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00014"
                           xFract="-0.00001659"
                           y3="6.33401"
                           yFract="0.75047512"
                           z3="4.19936"
                           zFract="0.1889901"/>
                     <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="2.11061"
                           xFract="0.25007227"
                           y3="0.09185"
                           yFract="0.0108827"
                           z3="8.59469"
                           zFract="0.38679973"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32167"
                           xFract="0.74901303"
                           y3="0.02519"
                           yFract="0.0029846"
                           z3="8.63361"
                           zFract="0.38855131"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.31977"
                           xFract="0.51182109"
                           y3="6.36794"
                           yFract="0.75449526"
                           z3="8.56244"
                           zFract="0.38534833"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00499"
                           xFract="0.00059123"
                           y3="0.00756"
                           yFract="0.00089573"
                           z3="6.37751"
                           zFract="0.28701665"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10866"
                           xFract="0.24984123"
                           y3="4.09588"
                           yFract="0.48529384"
                           z3="8.60085"
                           zFract="0.38707696"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28651"
                           xFract="0.74484716"
                           y3="6.38196"
                           yFract="0.7561564"
                           z3="6.34787"
                           zFract="0.28568272"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13308"
                           xFract="0.2527346"
                           y3="6.33343"
                           yFract="0.7504064"
                           z3="6.2178"
                           zFract="0.27982898"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33277"
                           xFract="0.7503282"
                           y3="4.17839"
                           yFract="0.49506991"
                           z3="8.4883"
                           zFract="0.3820117"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18355"
                           xFract="0.49568128"
                           y3="4.23148"
                           yFract="0.50136019"
                           z3="6.39633"
                           zFract="0.28786364"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03271"
                           xFract="0.00387559"
                           y3="4.21594"
                           yFract="0.49951896"
                           z3="6.39966"
                           zFract="0.2880135"/>
                     <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="-0.00109"
                           xFract="-0.00012915"
                           y3="2.11566"
                           yFract="0.25067062"
                           z3="6.24518"
                           zFract="0.28106121"/>
                     <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="2.05802"
                           xFract="0.24384123"
                           y3="-0.00648"
                           yFract="-0.00076777"
                           z3="6.20146"
                           zFract="0.27909361"/>
                     <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="0.03341"
                           xFract="0.00395853"
                           y3="0.20707"
                           yFract="0.02453436"
                           z3="4.16966"
                           zFract="0.18765347"/>
                     <atom elementType="O"
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                           xFract="0.00629384"
                           y3="-0.00205"
                           yFract="-0.00024289"
                           z3="8.55817"
                           zFract="0.38515617"/>
                     <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"/>
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                           x3="2.14712"
                           xFract="0.2543981"
                           y3="2.12214"
                           yFract="0.25143839"
                           z3="4.17053"
                           zFract="0.18769262"/>
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                           x3="2.08124"
                           xFract="0.24659242"
                           y3="2.06959"
                           yFract="0.24521209"
                           z3="8.41975"
                           zFract="0.37892664"/>
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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="4.21061"
                           xFract="0.49888744"
                           y3="2.06234"
                           yFract="0.24435308"
                           z3="6.33522"
                           zFract="0.28511341"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.7530936"
                           y3="0.01387"
                           yFract="0.00164336"
                           z3="6.21314"
                           zFract="0.27961926"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a43" 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.23">
                  <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="2.09411"
                           xFract="0.2481173"
                           y3="6.3111"
                           yFract="0.74776066"
                           z3="9.78927"
                           zFract="0.44056121"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1036"
                           xFract="0.24924171"
                           y3="0.01914"
                           yFract="0.00226777"
                           z3="4.18724"
                           zFract="0.18844464"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.07276"
                           xFract="-0.00862085"
                           y3="6.3773"
                           yFract="0.75560427"
                           z3="8.41964"
                           zFract="0.37892169"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00001"
                           xFract="-0.00000118"
                           y3="2.12326"
                           yFract="0.25157109"
                           z3="4.20702"
                           zFract="0.18933483"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2331"
                           xFract="0.50155213"
                           y3="2.1363"
                           yFract="0.25311611"
                           z3="4.19072"
                           zFract="0.18860126"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01062"
                           xFract="-0.00125829"
                           y3="2.06219"
                           yFract="0.24433531"
                           z3="8.4341"
                           zFract="0.37957246"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2110"
                           xFract="0.49893365"
                           y3="2.08881"
                           yFract="0.24748934"
                           z3="8.45604"
                           zFract="0.38055986"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34293"
                           xFract="0.75153199"
                           y3="4.19603"
                           yFract="0.49715995"
                           z3="4.22656"
                           zFract="0.19021422"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32328"
                           xFract="0.74920379"
                           y3="2.06927"
                           yFract="0.24517417"
                           z3="6.34554"
                           zFract="0.28557786"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20745"
                           xFract="0.49851303"
                           y3="-0.00797"
                           yFract="-0.00094431"
                           z3="6.32868"
                           zFract="0.28481908"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37832"
                           xFract="0.75572512"
                           y3="0.03234"
                           yFract="0.00383175"
                           z3="4.18188"
                           zFract="0.18820342"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21314"
                           xFract="0.4991872"
                           y3="6.32437"
                           yFract="0.74933294"
                           z3="4.16793"
                           zFract="0.18757561"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10918"
                           xFract="0.24990284"
                           y3="2.09563"
                           yFract="0.24829739"
                           z3="6.2898"
                           zFract="0.28306931"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09527"
                           xFract="0.24825474"
                           y3="4.20536"
                           yFract="0.4982654"
                           z3="4.16864"
                           zFract="0.18760756"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00074"
                           xFract="-0.00008768"
                           y3="6.33452"
                           yFract="0.75053555"
                           z3="4.20059"
                           zFract="0.18904545"/>
                     <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="2.10906"
                           xFract="0.24988863"
                           y3="0.09177"
                           yFract="0.01087322"
                           z3="8.61195"
                           zFract="0.38757651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32385"
                           xFract="0.74927133"
                           y3="0.01649"
                           yFract="0.00195379"
                           z3="8.64394"
                           zFract="0.3890162"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.32136"
                           xFract="0.51200948"
                           y3="6.36873"
                           yFract="0.75458886"
                           z3="8.57697"
                           zFract="0.38600225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00216"
                           xFract="0.00025592"
                           y3="0.00315"
                           yFract="0.00037322"
                           z3="6.38584"
                           zFract="0.28739154"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10881"
                           xFract="0.249859"
                           y3="4.09164"
                           yFract="0.48479147"
                           z3="8.61725"
                           zFract="0.38781503"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28954"
                           xFract="0.74520616"
                           y3="6.38117"
                           yFract="0.7560628"
                           z3="6.3626"
                           zFract="0.28634563"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12572"
                           xFract="0.25186256"
                           y3="6.33504"
                           yFract="0.75059716"
                           z3="6.21029"
                           zFract="0.279491"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33332"
                           xFract="0.75039336"
                           y3="4.18629"
                           yFract="0.49600592"
                           z3="8.4966"
                           zFract="0.38238524"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18319"
                           xFract="0.49563863"
                           y3="4.23401"
                           yFract="0.50165995"
                           z3="6.40737"
                           zFract="0.28836049"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03349"
                           xFract="0.00396801"
                           y3="4.21884"
                           yFract="0.49986256"
                           z3="6.41345"
                           zFract="0.28863411"/>
                     <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="-0.00165"
                           xFract="-0.0001955"
                           y3="2.11459"
                           yFract="0.25054384"
                           z3="6.23025"
                           zFract="0.28038929"/>
                     <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="2.06387"
                           xFract="0.24453436"
                           y3="-0.00469"
                           yFract="-0.00055569"
                           z3="6.19528"
                           zFract="0.27881548"/>
                     <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="0.02939"
                           xFract="0.00348223"
                           y3="0.20101"
                           yFract="0.02381635"
                           z3="4.15598"
                           zFract="0.1870378"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05635"
                           xFract="0.00667654"
                           y3="-0.00189"
                           yFract="-0.00022393"
                           z3="8.57747"
                           zFract="0.38602475"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25547512"
                           y3="2.12462"
                           yFract="0.25173223"
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                           zFract="0.18797075"/>
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                           xFract="0.2461327"
                           y3="2.06535"
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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="0.49909597"
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                           yFract="0.24426777"
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                           xFract="0.7500"
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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>
                  </property>
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               <molecule id="calculation.position.24">
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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="0.24809123"
                           y3="6.31105"
                           yFract="0.74775474"
                           z3="9.79068"
                           zFract="0.44062466"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10359"
                           xFract="0.24924052"
                           y3="0.01907"
                           yFract="0.00225948"
                           z3="4.18739"
                           zFract="0.1884514"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.07257"
                           xFract="-0.00859834"
                           y3="6.37746"
                           yFract="0.75562322"
                           z3="8.41994"
                           zFract="0.37893519"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="-0.00000474"
                           y3="2.12325"
                           yFract="0.25156991"
                           z3="4.20703"
                           zFract="0.18933528"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23303"
                           xFract="0.50154384"
                           y3="2.13627"
                           yFract="0.25311256"
                           z3="4.19081"
                           zFract="0.18860531"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01046"
                           xFract="-0.00123934"
                           y3="2.06205"
                           yFract="0.24431872"
                           z3="8.43426"
                           zFract="0.37957966"/>
                     <atom elementType="Ni"
                           id="a10"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21095"
                           xFract="0.49892773"
                           y3="2.08884"
                           yFract="0.24749289"
                           z3="8.45604"
                           zFract="0.38055986"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34285"
                           xFract="0.75152251"
                           y3="4.19625"
                           yFract="0.49718602"
                           z3="4.22668"
                           zFract="0.19021962"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3233"
                           xFract="0.74920616"
                           y3="2.06931"
                           yFract="0.24517891"
                           z3="6.34586"
                           zFract="0.28559226"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20744"
                           xFract="0.49851185"
                           y3="-0.00799"
                           yFract="-0.00094668"
                           z3="6.32882"
                           zFract="0.28482538"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37824"
                           xFract="0.75571564"
                           y3="0.03211"
                           yFract="0.0038045"
                           z3="4.18205"
                           zFract="0.18821107"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2132"
                           xFract="0.49919431"
                           y3="6.32439"
                           yFract="0.74933531"
                           z3="4.16811"
                           zFract="0.18758371"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10912"
                           xFract="0.24989573"
                           y3="2.0956"
                           yFract="0.24829384"
                           z3="6.29007"
                           zFract="0.28308146"/>
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                           x3="2.09539"
                           xFract="0.24826896"
                           y3="4.20551"
                           yFract="0.49828318"
                           z3="4.16888"
                           zFract="0.18761836"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.00081"
                           xFract="-0.00009597"
                           y3="6.33453"
                           yFract="0.75053673"
                           z3="4.20063"
                           zFract="0.18904725"/>
                     <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="2.10904"
                           xFract="0.24988626"
                           y3="0.09165"
                           yFract="0.010859"
                           z3="8.61228"
                           zFract="0.38759136"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3239"
                           xFract="0.74927725"
                           y3="0.01638"
                           yFract="0.00194076"
                           z3="8.64402"
                           zFract="0.3890198"/>
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                           id="a27"
                           x3="4.32127"
                           xFract="0.51199882"
                           y3="6.36873"
                           yFract="0.75458886"
                           z3="8.57724"
                           zFract="0.3860144"/>
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                           id="a28"
                           x3="0.00209"
                           xFract="0.00024763"
                           y3="0.00311"
                           yFract="0.00036848"
                           z3="6.38599"
                           zFract="0.28739829"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="2.10881"
                           xFract="0.249859"
                           y3="4.09166"
                           yFract="0.48479384"
                           z3="8.61752"
                           zFract="0.38782718"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28961"
                           xFract="0.74521445"
                           y3="6.38115"
                           yFract="0.75606043"
                           z3="6.36284"
                           zFract="0.28635644"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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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                           x3="2.1256"
                           xFract="0.25184834"
                           y3="6.33507"
                           yFract="0.75060071"
                           z3="6.21029"
                           zFract="0.279491"/>
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                           x3="6.33334"
                           xFract="0.75039573"
                           y3="4.18642"
                           yFract="0.49602133"
                           z3="8.49672"
                           zFract="0.38239064"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" 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.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>
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                           id="a1"
                           x3="2.07823"
                           xFract="0.24623578"
                           y3="6.31297"
                           yFract="0.74798223"
                           z3="9.83134"
                           zFract="0.44245455"/>
                     <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="a3"
                           x3="2.10392"
                           xFract="0.24927962"
                           y3="0.01969"
                           yFract="0.00233294"
                           z3="4.19382"
                           zFract="0.18874077"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.05346"
                           xFract="-0.00633412"
                           y3="6.38775"
                           yFract="0.75684242"
                           z3="8.44097"
                           zFract="0.37988164"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00277"
                           xFract="-0.0003282"
                           y3="2.1199"
                           yFract="0.25117299"
                           z3="4.20658"
                           zFract="0.18931503"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2318"
                           xFract="0.5013981"
                           y3="2.1333"
                           yFract="0.25276066"
                           z3="4.20097"
                           zFract="0.18906256"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00387"
                           xFract="-0.00045853"
                           y3="2.05402"
                           yFract="0.2433673"
                           z3="8.4452"
                           zFract="0.38007201"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21099"
                           xFract="0.49893246"
                           y3="2.08955"
                           yFract="0.24757701"
                           z3="8.45525"
                           zFract="0.3805243"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33877"
                           xFract="0.7510391"
                           y3="4.20645"
                           yFract="0.49839455"
                           z3="4.23499"
                           zFract="0.19059361"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32442"
                           xFract="0.74933886"
                           y3="2.07265"
                           yFract="0.24557464"
                           z3="6.36088"
                           zFract="0.28626823"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20888"
                           xFract="0.49868246"
                           y3="-0.00815"
                           yFract="-0.00096564"
                           z3="6.33697"
                           zFract="0.28519217"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37073"
                           xFract="0.75482583"
                           y3="0.02119"
                           yFract="0.00251066"
                           z3="4.18811"
                           zFract="0.1884838"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21826"
                           xFract="0.49979384"
                           y3="6.32758"
                           yFract="0.74971327"
                           z3="4.17788"
                           zFract="0.1880234"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10636"
                           xFract="0.24956872"
                           y3="2.09468"
                           yFract="0.24818483"
                           z3="6.30142"
                           zFract="0.28359226"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1021"
                           xFract="0.24906398"
                           y3="4.2111"
                           yFract="0.4989455"
                           z3="4.18009"
                           zFract="0.18812286"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00623"
                           xFract="-0.00073815"
                           y3="6.33453"
                           yFract="0.75053673"
                           z3="4.20369"
                           zFract="0.18918497"/>
                     <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="2.10871"
                           xFract="0.24984716"
                           y3="0.07999"
                           yFract="0.00947749"
                           z3="8.63007"
                           zFract="0.38839199"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32622"
                           xFract="0.74955213"
                           y3="0.01347"
                           yFract="0.00159597"
                           z3="8.64318"
                           zFract="0.388982"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.31023"
                           xFract="0.51069076"
                           y3="6.36844"
                           yFract="0.7545545"
                           z3="8.59247"
                           zFract="0.38669982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00176"
                           xFract="-0.00020853"
                           y3="0.00336"
                           yFract="0.0003981"
                           z3="6.39279"
                           zFract="0.28770432"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10877"
                           xFract="0.24985427"
                           y3="4.09696"
                           yFract="0.4854218"
                           z3="8.63016"
                           zFract="0.38839604"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29375"
                           xFract="0.74570498"
                           y3="6.37985"
                           yFract="0.7559064"
                           z3="6.37373"
                           zFract="0.28684653"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12142"
                           xFract="0.25135308"
                           y3="6.33641"
                           yFract="0.75075948"
                           z3="6.21797"
                           zFract="0.27983663"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33447"
                           xFract="0.75052962"
                           y3="4.1912"
                           yFract="0.49658768"
                           z3="8.50191"
                           zFract="0.38262421"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18359"
                           xFract="0.49568602"
                           y3="4.23594"
                           yFract="0.50188863"
                           z3="6.4148"
                           zFract="0.28869487"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03136"
                           xFract="0.00371564"
                           y3="4.21798"
                           yFract="0.49976066"
                           z3="6.42514"
                           zFract="0.28916022"/>
                     <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="0.00186"
                           xFract="0.00022038"
                           y3="2.10373"
                           yFract="0.24925711"
                           z3="6.21757"
                           zFract="0.27981863"/>
                     <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="2.07127"
                           xFract="0.24541114"
                           y3="-0.00156"
                           yFract="-0.00018483"
                           z3="6.20653"
                           zFract="0.27932178"/>
                     <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="0.0274"
                           xFract="0.00324645"
                           y3="0.18541"
                           yFract="0.02196801"
                           z3="4.14638"
                           zFract="0.18660576"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05594"
                           xFract="0.00662796"
                           y3="-0.00109"
                           yFract="-0.00012915"
                           z3="8.60446"
                           zFract="0.38723942"/>
                     <atom elementType="O"
                           id="a49"
                           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="2.15853"
                           xFract="0.25575"
                           y3="2.12122"
                           yFract="0.25132938"
                           z3="4.18984"
                           zFract="0.18856166"/>
                     <atom elementType="O"
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                           x3="2.07482"
                           xFract="0.24583175"
                           y3="2.06195"
                           yFract="0.24430687"
                           z3="8.40256"
                           zFract="0.37815302"/>
                     <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="4.21074"
                           xFract="0.49890284"
                           y3="2.06667"
                           yFract="0.24486611"
                           z3="6.32354"
                           zFract="0.28458776"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a43" 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.28">
                  <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="2.07125"
                           xFract="0.24540877"
                           y3="6.31509"
                           yFract="0.74823341"
                           z3="9.84815"
                           zFract="0.44321107"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10345"
                           xFract="0.24922393"
                           y3="0.02103"
                           yFract="0.00249171"
                           z3="4.19647"
                           zFract="0.18886004"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.04869"
                           xFract="-0.00576896"
                           y3="6.39265"
                           yFract="0.75742299"
                           z3="8.45033"
                           zFract="0.38030288"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00357"
                           xFract="-0.00042299"
                           y3="2.12226"
                           yFract="0.25145261"
                           z3="4.20548"
                           zFract="0.18926553"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23317"
                           xFract="0.50156043"
                           y3="2.13273"
                           yFract="0.25269313"
                           z3="4.20578"
                           zFract="0.18927903"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00255"
                           xFract="-0.00030213"
                           y3="2.0508"
                           yFract="0.24298578"
                           z3="8.45089"
                           zFract="0.38032808"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21163"
                           xFract="0.49900829"
                           y3="2.08861"
                           yFract="0.24746564"
                           z3="8.4554"
                           zFract="0.38053105"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33863"
                           xFract="0.75102251"
                           y3="4.20693"
                           yFract="0.49845142"
                           z3="4.23883"
                           zFract="0.19076643"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32533"
                           xFract="0.74944668"
                           y3="2.07344"
                           yFract="0.24566825"
                           z3="6.36259"
                           zFract="0.28634518"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20956"
                           xFract="0.49876303"
                           y3="-0.00855"
                           yFract="-0.00101303"
                           z3="6.34094"
                           zFract="0.28537084"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36833"
                           xFract="0.75454147"
                           y3="0.02097"
                           yFract="0.0024846"
                           z3="4.18998"
                           zFract="0.18856796"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21933"
                           xFract="0.49992062"
                           y3="6.32904"
                           yFract="0.74988626"
                           z3="4.18164"
                           zFract="0.18819262"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10575"
                           xFract="0.24949645"
                           y3="2.09452"
                           yFract="0.24816588"
                           z3="6.30311"
                           zFract="0.28366832"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10349"
                           xFract="0.24922867"
                           y3="4.21076"
                           yFract="0.49890521"
                           z3="4.18357"
                           zFract="0.18827948"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00645"
                           xFract="-0.00076422"
                           y3="6.33468"
                           yFract="0.7505545"
                           z3="4.20677"
                           zFract="0.18932358"/>
                     <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="2.10951"
                           xFract="0.24994194"
                           y3="0.07806"
                           yFract="0.00924882"
                           z3="8.63723"
                           zFract="0.38871422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32667"
                           xFract="0.74960545"
                           y3="0.01391"
                           yFract="0.0016481"
                           z3="8.64148"
                           zFract="0.38890549"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.30389"
                           xFract="0.50993957"
                           y3="6.36798"
                           yFract="0.7545"
                           z3="8.59965"
                           zFract="0.38702295"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00212"
                           xFract="-0.00025118"
                           y3="0.00481"
                           yFract="0.00056991"
                           z3="6.39532"
                           zFract="0.28781818"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10886"
                           xFract="0.24986493"
                           y3="4.09908"
                           yFract="0.48567299"
                           z3="8.63398"
                           zFract="0.38856796"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29515"
                           xFract="0.74587085"
                           y3="6.37881"
                           yFract="0.75578318"
                           z3="6.37838"
                           zFract="0.28705581"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12157"
                           xFract="0.25137085"
                           y3="6.33701"
                           yFract="0.75083057"
                           z3="6.2238"
                           zFract="0.28009901"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33512"
                           xFract="0.75060664"
                           y3="4.19297"
                           yFract="0.49679739"
                           z3="8.50352"
                           zFract="0.38269667"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1834"
                           xFract="0.49566351"
                           y3="4.23691"
                           yFract="0.50200355"
                           z3="6.41702"
                           zFract="0.28879478"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03049"
                           xFract="0.00361256"
                           y3="4.21656"
                           yFract="0.49959242"
                           z3="6.42745"
                           zFract="0.28926418"/>
                     <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="0.00191"
                           xFract="0.0002263"
                           y3="2.09575"
                           yFract="0.24831161"
                           z3="6.21507"
                           zFract="0.27970612"/>
                     <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="2.07171"
                           xFract="0.24546327"
                           y3="-0.00259"
                           yFract="-0.00030687"
                           z3="6.21408"
                           zFract="0.27966157"/>
                     <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="0.02691"
                           xFract="0.00318839"
                           y3="0.17976"
                           yFract="0.02129858"
                           z3="4.14544"
                           zFract="0.18656346"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05583"
                           xFract="0.00661493"
                           y3="-0.00178"
                           yFract="-0.0002109"
                           z3="8.61963"
                           zFract="0.38792214"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1567"
                           xFract="0.25553318"
                           y3="2.12014"
                           yFract="0.25120142"
                           z3="4.19279"
                           zFract="0.18869442"/>
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                           xFract="0.24581043"
                           y3="2.05914"
                           yFract="0.24397393"
                           z3="8.40391"
                           zFract="0.37821377"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49893009"
                           y3="2.06917"
                           yFract="0.24516232"
                           z3="6.32339"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.01452"
                           yFract="0.00172038"
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                           y3="0.0000"
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                           y3="2.1100"
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                           xFract="0.747609"
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                           yFract="0.25242654"
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                           xFract="0.75210545"
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                           yFract="0.2441955"
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                           xFract="0.0000"
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                           xFract="0.00543957"
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                           yFract="0.75107227"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24902014"
                           y3="4.21929"
                           yFract="0.49991588"
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                           zFract="0.28019487"/>
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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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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.29">
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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="0.24497156"
                           y3="6.31731"
                           yFract="0.74849645"
                           z3="9.8559"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           y3="0.02267"
                           yFract="0.00268602"
                           z3="4.19768"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00585782"
                           y3="6.39552"
                           yFract="0.75776303"
                           z3="8.45527"
                           zFract="0.3805252"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25199882"
                           z3="4.20413"
                           zFract="0.18920477"/>
                     <atom elementType="Ni"
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                           x3="4.23558"
                           xFract="0.50184597"
                           y3="2.13308"
                           yFract="0.2527346"
                           z3="4.20856"
                           zFract="0.18940414"/>
                     <atom elementType="Ni"
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                           xFract="-0.00038507"
                           y3="2.0494"
                           yFract="0.24281991"
                           z3="8.4546"
                           zFract="0.38049505"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.49911256"
                           y3="2.08704"
                           yFract="0.24727962"
                           z3="8.4559"
                           zFract="0.38055356"/>
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                           x3="6.34002"
                           xFract="0.7511872"
                           y3="4.20365"
                           yFract="0.4980628"
                           z3="4.24099"
                           zFract="0.19086364"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74954621"
                           y3="2.07325"
                           yFract="0.24564573"
                           z3="6.35915"
                           zFract="0.28619037"/>
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                           x3="4.20995"
                           xFract="0.49880924"
                           y3="-0.00905"
                           yFract="-0.00107227"
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                           zFract="0.2854784"/>
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                           x3="6.3679"
                           xFract="0.75449052"
                           y3="0.02492"
                           yFract="0.00295261"
                           z3="4.19025"
                           zFract="0.18858011"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.21885"
                           xFract="0.49986374"
                           y3="6.32984"
                           yFract="0.74998104"
                           z3="4.1831"
                           zFract="0.18825833"/>
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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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                           id="a20"
                           x3="2.10597"
                           xFract="0.24952251"
                           y3="2.09465"
                           yFract="0.24818128"
                           z3="6.30106"
                           zFract="0.28357606"/>
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                           xFract="0.24914929"
                           y3="4.20811"
                           yFract="0.49859123"
                           z3="4.18409"
                           zFract="0.18830288"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.00464"
                           xFract="-0.00054976"
                           y3="6.33489"
                           yFract="0.75057938"
                           z3="4.20989"
                           zFract="0.189464"/>
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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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                           xFract="0.25009005"
                           y3="0.0799"
                           yFract="0.00946682"
                           z3="8.64036"
                           zFract="0.38885509"/>
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                           xFract="0.74957109"
                           y3="0.01565"
                           yFract="0.00185427"
                           z3="8.63942"
                           zFract="0.38881278"/>
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                           x3="4.2993"
                           xFract="0.50939573"
                           y3="6.36745"
                           yFract="0.7544372"
                           z3="8.60379"
                           zFract="0.38720927"/>
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                           id="a28"
                           x3="-0.00114"
                           xFract="-0.00013507"
                           y3="0.00675"
                           yFract="0.00079976"
                           z3="6.39623"
                           zFract="0.28785914"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="0.24988152"
                           y3="4.09999"
                           yFract="0.48578081"
                           z3="8.63441"
                           zFract="0.38858731"/>
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                           x3="6.2955"
                           xFract="0.74591232"
                           y3="6.37785"
                           yFract="0.75566943"
                           z3="6.38066"
                           zFract="0.28715842"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.25158649"
                           y3="6.33732"
                           yFract="0.7508673"
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                     <bond atomRefs2="a34 a72" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" 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>
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                           id="a1"
                           x3="2.06332"
                           xFract="0.24446919"
                           y3="6.31878"
                           yFract="0.74867062"
                           z3="9.87661"
                           zFract="0.4444919"/>
                     <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="a3"
                           x3="2.10154"
                           xFract="0.24899763"
                           y3="0.02415"
                           yFract="0.00286137"
                           z3="4.19902"
                           zFract="0.1889748"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.05118"
                           xFract="-0.00606398"
                           y3="6.39844"
                           yFract="0.758109"
                           z3="8.46051"
                           zFract="0.38076103"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00349"
                           xFract="-0.00041351"
                           y3="2.12969"
                           yFract="0.25233294"
                           z3="4.20281"
                           zFract="0.18914536"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23795"
                           xFract="0.50212678"
                           y3="2.13352"
                           yFract="0.25278673"
                           z3="4.21093"
                           zFract="0.1895108"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00439"
                           xFract="-0.00052014"
                           y3="2.04801"
                           yFract="0.24265521"
                           z3="8.45866"
                           zFract="0.38067777"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21364"
                           xFract="0.49924645"
                           y3="2.08544"
                           yFract="0.24709005"
                           z3="8.45686"
                           zFract="0.38059676"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34161"
                           xFract="0.75137559"
                           y3="4.2000"
                           yFract="0.49763033"
                           z3="4.24291"
                           zFract="0.19095005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3271"
                           xFract="0.7496564"
                           y3="2.07285"
                           yFract="0.24559834"
                           z3="6.35521"
                           zFract="0.28601305"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21028"
                           xFract="0.49884834"
                           y3="-0.00961"
                           yFract="-0.00113863"
                           z3="6.34612"
                           zFract="0.28560396"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36798"
                           xFract="0.7545"
                           y3="0.02959"
                           yFract="0.00350592"
                           z3="4.19072"
                           zFract="0.18860126"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21805"
                           xFract="0.49976896"
                           y3="6.33055"
                           yFract="0.75006517"
                           z3="4.18469"
                           zFract="0.18832988"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10628"
                           xFract="0.24955924"
                           y3="2.09454"
                           yFract="0.24816825"
                           z3="6.29895"
                           zFract="0.2834811"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10185"
                           xFract="0.24903436"
                           y3="4.20525"
                           yFract="0.49825237"
                           z3="4.18456"
                           zFract="0.18832403"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00264"
                           xFract="-0.0003128"
                           y3="6.33554"
                           yFract="0.7506564"
                           z3="4.21361"
                           zFract="0.18963141"/>
                     <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="2.11212"
                           xFract="0.25025118"
                           y3="0.08202"
                           yFract="0.00971801"
                           z3="8.6440"
                           zFract="0.3890189"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32599"
                           xFract="0.74952488"
                           y3="0.01771"
                           yFract="0.00209834"
                           z3="8.6373"
                           zFract="0.38871737"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.29447"
                           xFract="0.50882346"
                           y3="6.36675"
                           yFract="0.75435427"
                           z3="8.60857"
                           zFract="0.38742439"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0000"
                           xFract="0.0000"
                           y3="0.00874"
                           yFract="0.00103555"
                           z3="6.39733"
                           zFract="0.28790864"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10916"
                           xFract="0.24990047"
                           y3="4.10071"
                           yFract="0.48586611"
                           z3="8.63465"
                           zFract="0.38859811"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29578"
                           xFract="0.7459455"
                           y3="6.37707"
                           yFract="0.75557701"
                           z3="6.38302"
                           zFract="0.28726463"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12513"
                           xFract="0.25179265"
                           y3="6.33765"
                           yFract="0.7509064"
                           z3="6.23464"
                           zFract="0.28058686"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33611"
                           xFract="0.75072393"
                           y3="4.19404"
                           yFract="0.49692417"
                           z3="8.50429"
                           zFract="0.38273132"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18261"
                           xFract="0.49556991"
                           y3="4.23813"
                           yFract="0.5021481"
                           z3="6.4178"
                           zFract="0.28882988"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02974"
                           xFract="0.0035237"
                           y3="4.21325"
                           yFract="0.49920024"
                           z3="6.42486"
                           zFract="0.28914761"/>
                     <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="-0.00085"
                           xFract="-0.00010071"
                           y3="2.08146"
                           yFract="0.24661848"
                           z3="6.21866"
                           zFract="0.27986769"/>
                     <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="2.06691"
                           xFract="0.24489455"
                           y3="-0.00814"
                           yFract="-0.00096445"
                           z3="6.22677"
                           zFract="0.28023267"/>
                     <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="0.02711"
                           xFract="0.00321209"
                           y3="0.17701"
                           yFract="0.02097275"
                           z3="4.15065"
                           zFract="0.18679793"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05596"
                           xFract="0.00663033"
                           y3="-0.00449"
                           yFract="-0.00053199"
                           z3="8.64282"
                           zFract="0.3889658"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14942"
                           xFract="0.25467062"
                           y3="2.12026"
                           yFract="0.25121564"
                           z3="4.19062"
                           zFract="0.18859676"/>
                     <atom elementType="O"
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                           x3="2.07633"
                           xFract="0.24601066"
                           y3="2.05404"
                           yFract="0.24336967"
                           z3="8.41379"
                           zFract="0.37865842"/>
                     <atom elementType="O"
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                           x3="4.2200"
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                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" 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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.0610"
                           xFract="0.24419431"
                           y3="6.31958"
                           yFract="0.7487654"
                           z3="9.88792"
                           zFract="0.4450009"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10094"
                           xFract="0.24892654"
                           y3="0.02495"
                           yFract="0.00295616"
                           z3="4.19975"
                           zFract="0.18900765"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.05214"
                           xFract="-0.00617773"
                           y3="6.40003"
                           yFract="0.75829739"
                           z3="8.46337"
                           zFract="0.38088974"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0034"
                           xFract="-0.00040284"
                           y3="2.13122"
                           yFract="0.25251422"
                           z3="4.20209"
                           zFract="0.18911296"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23924"
                           xFract="0.50227962"
                           y3="2.13376"
                           yFract="0.25281517"
                           z3="4.21222"
                           zFract="0.18956886"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0050"
                           xFract="-0.00059242"
                           y3="2.04725"
                           yFract="0.24256517"
                           z3="8.46087"
                           zFract="0.38077723"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21426"
                           xFract="0.49931991"
                           y3="2.08457"
                           yFract="0.24698697"
                           z3="8.45738"
                           zFract="0.38062016"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34247"
                           xFract="0.75147749"
                           y3="4.19801"
                           yFract="0.49739455"
                           z3="4.24396"
                           zFract="0.1909973"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32761"
                           xFract="0.74971682"
                           y3="2.07264"
                           yFract="0.24557346"
                           z3="6.35306"
                           zFract="0.28591629"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21046"
                           xFract="0.49886967"
                           y3="-0.00992"
                           yFract="-0.00117536"
                           z3="6.34765"
                           zFract="0.28567282"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36802"
                           xFract="0.75450474"
                           y3="0.03215"
                           yFract="0.00380924"
                           z3="4.19098"
                           zFract="0.18861296"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21761"
                           xFract="0.49971682"
                           y3="6.33094"
                           yFract="0.75011137"
                           z3="4.18555"
                           zFract="0.18836859"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10645"
                           xFract="0.24957938"
                           y3="2.09449"
                           yFract="0.24816232"
                           z3="6.2978"
                           zFract="0.28342934"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10133"
                           xFract="0.24897275"
                           y3="4.20368"
                           yFract="0.49806635"
                           z3="4.18482"
                           zFract="0.18833573"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00155"
                           xFract="-0.00018365"
                           y3="6.33589"
                           yFract="0.75069787"
                           z3="4.21563"
                           zFract="0.18972232"/>
                     <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="2.11287"
                           xFract="0.25034005"
                           y3="0.08317"
                           yFract="0.00985427"
                           z3="8.64599"
                           zFract="0.38910846"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32577"
                           xFract="0.74949882"
                           y3="0.01883"
                           yFract="0.00223104"
                           z3="8.63615"
                           zFract="0.38866562"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.29183"
                           xFract="0.50851066"
                           y3="6.36637"
                           yFract="0.75430924"
                           z3="8.61119"
                           zFract="0.3875423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00062"
                           xFract="0.00007346"
                           y3="0.00982"
                           yFract="0.00116351"
                           z3="6.39793"
                           zFract="0.28793564"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10925"
                           xFract="0.24991114"
                           y3="4.10111"
                           yFract="0.48591351"
                           z3="8.63478"
                           zFract="0.38860396"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29594"
                           xFract="0.74596445"
                           y3="6.37664"
                           yFract="0.75552607"
                           z3="6.38431"
                           zFract="0.28732268"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12608"
                           xFract="0.25190521"
                           y3="6.33784"
                           yFract="0.75092891"
                           z3="6.23773"
                           zFract="0.28072592"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33639"
                           xFract="0.75075711"
                           y3="4.19429"
                           yFract="0.49695379"
                           z3="8.50457"
                           zFract="0.38274392"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18241"
                           xFract="0.49554621"
                           y3="4.23844"
                           yFract="0.50218483"
                           z3="6.41807"
                           zFract="0.28884203"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02954"
                           xFract="0.0035"
                           y3="4.21234"
                           yFract="0.49909242"
                           z3="6.42411"
                           zFract="0.28911386"/>
                     <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="-0.00166"
                           xFract="-0.00019668"
                           y3="2.07747"
                           yFract="0.24614573"
                           z3="6.2199"
                           zFract="0.27992349"/>
                     <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="2.0655"
                           xFract="0.24472749"
                           y3="-0.00972"
                           yFract="-0.00115166"
                           z3="6.2303"
                           zFract="0.28039154"/>
                     <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="0.02717"
                           xFract="0.00321919"
                           y3="0.17657"
                           yFract="0.02092062"
                           z3="4.15222"
                           zFract="0.18686859"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05601"
                           xFract="0.00663626"
                           y3="-0.00527"
                           yFract="-0.00062441"
                           z3="8.64953"
                           zFract="0.38926778"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14731"
                           xFract="0.25442062"
                           y3="2.12044"
                           yFract="0.25123697"
                           z3="4.18993"
                           zFract="0.18856571"/>
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                           x3="2.07687"
                           xFract="0.24607464"
                           y3="2.0527"
                           yFract="0.2432109"
                           z3="8.41672"
                           zFract="0.37879028"/>
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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="0.49921801"
                           y3="2.07315"
                           yFract="0.24563389"
                           z3="6.3298"
                           zFract="0.28486949"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75187441"
                           y3="0.01836"
                           yFract="0.00217536"
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                           zFract="0.28065167"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50149052"
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                           xFract="0.49302488"
                           y3="0.03897"
                           yFract="0.0046173"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74766232"
                           y3="2.1264"
                           yFract="0.25194313"
                           z3="4.21729"
                           zFract="0.18979703"/>
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                           x3="6.34852"
                           xFract="0.75219431"
                           y3="2.06117"
                           yFract="0.24421445"
                           z3="8.47938"
                           zFract="0.38161026"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00545616"
                           y3="6.35627"
                           yFract="0.75311256"
                           z3="6.3858"
                           zFract="0.28738974"/>
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                           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="2.09951"
                           xFract="0.24875711"
                           y3="4.22489"
                           yFract="0.50057938"
                           z3="6.25042"
                           zFract="0.28129703"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00074052"
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                           xFract="0.00293128"
                           y3="4.24469"
                           yFract="0.50292536"
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                           x3="2.1100"
                           xFract="0.2500"
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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.34">
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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="0.24416588"
                           y3="6.31995"
                           yFract="0.74880924"
                           z3="9.88974"
                           zFract="0.44508281"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24890521"
                           y3="0.0247"
                           yFract="0.00292654"
                           z3="4.20002"
                           zFract="0.1890198"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.05259"
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                           y3="6.40024"
                           yFract="0.75832227"
                           z3="8.46395"
                           zFract="0.38091584"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
                           x3="-0.00326"
                           xFract="-0.00038626"
                           y3="2.12953"
                           yFract="0.25231398"
                           z3="4.2022"
                           zFract="0.18911791"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23903"
                           xFract="0.50225474"
                           y3="2.13375"
                           yFract="0.25281398"
                           z3="4.21196"
                           zFract="0.18955716"/>
                     <atom elementType="Ni"
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                           x3="-0.00521"
                           xFract="-0.0006173"
                           y3="2.04713"
                           yFract="0.24255095"
                           z3="8.46128"
                           zFract="0.38079568"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21446"
                           xFract="0.4993436"
                           y3="2.08469"
                           yFract="0.24700118"
                           z3="8.4577"
                           zFract="0.38063456"/>
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                           x3="6.34248"
                           xFract="0.75147867"
                           y3="4.19814"
                           yFract="0.49740995"
                           z3="4.24382"
                           zFract="0.190991"/>
                     <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"/>
                     <atom elementType="Mg"
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                           x3="6.32766"
                           xFract="0.74972275"
                           y3="2.07254"
                           yFract="0.24556161"
                           z3="6.35321"
                           zFract="0.28592304"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21041"
                           xFract="0.49886374"
                           y3="-0.00996"
                           yFract="-0.00118009"
                           z3="6.34812"
                           zFract="0.28569397"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3683"
                           xFract="0.75453791"
                           y3="0.03226"
                           yFract="0.00382227"
                           z3="4.1913"
                           zFract="0.18862736"/>
                     <atom elementType="Mg"
                           id="a17"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.21747"
                           xFract="0.49970024"
                           y3="6.33089"
                           yFract="0.75010545"
                           z3="4.1858"
                           zFract="0.18837984"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10647"
                           xFract="0.24958175"
                           y3="2.09422"
                           yFract="0.24813033"
                           z3="6.29816"
                           zFract="0.28344554"/>
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                           x3="2.10125"
                           xFract="0.24896327"
                           y3="4.2038"
                           yFract="0.49808057"
                           z3="4.18502"
                           zFract="0.18834473"/>
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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="-0.00019076"
                           y3="6.33627"
                           yFract="0.75074289"
                           z3="4.21612"
                           zFract="0.18974437"/>
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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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                           x3="2.11291"
                           xFract="0.25034479"
                           y3="0.08308"
                           yFract="0.0098436"
                           z3="8.64674"
                           zFract="0.38914221"/>
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                           x3="6.32574"
                           xFract="0.74949526"
                           y3="0.01894"
                           yFract="0.00224408"
                           z3="8.63622"
                           zFract="0.38866877"/>
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                           id="a27"
                           x3="4.29167"
                           xFract="0.50849171"
                           y3="6.36622"
                           yFract="0.75429147"
                           z3="8.61197"
                           zFract="0.38757741"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00059"
                           xFract="0.00006991"
                           y3="0.00972"
                           yFract="0.00115166"
                           z3="6.39831"
                           zFract="0.28795275"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10927"
                           xFract="0.24991351"
                           y3="4.10102"
                           yFract="0.48590284"
                           z3="8.6349"
                           zFract="0.38860936"/>
                     <atom elementType="Zn"
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                           x3="6.29592"
                           xFract="0.74596209"
                           y3="6.37682"
                           yFract="0.75554739"
                           z3="6.38454"
                           zFract="0.28733303"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
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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.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>
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                  <atomArray>
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                           x3="2.05857"
                           xFract="0.2439064"
                           y3="6.32326"
                           yFract="0.74920142"
                           z3="9.9061"
                           zFract="0.44581908"/>
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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="a3"
                           x3="2.09912"
                           xFract="0.2487109"
                           y3="0.02245"
                           yFract="0.00265995"
                           z3="4.20245"
                           zFract="0.18912916"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.05667"
                           xFract="-0.00671445"
                           y3="6.40212"
                           yFract="0.75854502"
                           z3="8.46916"
                           zFract="0.38115032"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00197"
                           xFract="-0.00023341"
                           y3="2.11431"
                           yFract="0.25051066"
                           z3="4.20322"
                           zFract="0.18916382"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23711"
                           xFract="0.50202725"
                           y3="2.13362"
                           yFract="0.25279858"
                           z3="4.20963"
                           zFract="0.1894523"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00709"
                           xFract="-0.00084005"
                           y3="2.04597"
                           yFract="0.24241351"
                           z3="8.46492"
                           zFract="0.3809595"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21633"
                           xFract="0.49956517"
                           y3="2.08573"
                           yFract="0.24712441"
                           z3="8.46058"
                           zFract="0.38076418"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34251"
                           xFract="0.75148223"
                           y3="4.19928"
                           yFract="0.49754502"
                           z3="4.24263"
                           zFract="0.19093744"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32812"
                           xFract="0.74977725"
                           y3="2.07164"
                           yFract="0.24545498"
                           z3="6.35457"
                           zFract="0.28598425"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20997"
                           xFract="0.49881161"
                           y3="-0.01034"
                           yFract="-0.00122512"
                           z3="6.35232"
                           zFract="0.28588299"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37082"
                           xFract="0.75483649"
                           y3="0.03328"
                           yFract="0.00394313"
                           z3="4.19411"
                           zFract="0.18875383"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21622"
                           xFract="0.49955213"
                           y3="6.3304"
                           yFract="0.75004739"
                           z3="4.18797"
                           zFract="0.1884775"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10658"
                           xFract="0.24959479"
                           y3="2.09185"
                           yFract="0.24784953"
                           z3="6.30142"
                           zFract="0.28359226"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1006"
                           xFract="0.24888626"
                           y3="4.20481"
                           yFract="0.49820024"
                           z3="4.18677"
                           zFract="0.18842349"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00219"
                           xFract="-0.00025948"
                           y3="6.33972"
                           yFract="0.75115166"
                           z3="4.22051"
                           zFract="0.18994194"/>
                     <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="2.11332"
                           xFract="0.25039336"
                           y3="0.0823"
                           yFract="0.00975118"
                           z3="8.65349"
                           zFract="0.38944599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32543"
                           xFract="0.74945853"
                           y3="0.01988"
                           yFract="0.00235545"
                           z3="8.63686"
                           zFract="0.38869757"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.29019"
                           xFract="0.50831635"
                           y3="6.3649"
                           yFract="0.75413507"
                           z3="8.6190"
                           zFract="0.38789379"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00029"
                           xFract="0.00003436"
                           y3="0.00875"
                           yFract="0.00103673"
                           z3="6.40171"
                           zFract="0.28810576"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10944"
                           xFract="0.24993365"
                           y3="4.10019"
                           yFract="0.4858045"
                           z3="8.63595"
                           zFract="0.38865662"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.2958"
                           xFract="0.74594787"
                           y3="6.37844"
                           yFract="0.75573934"
                           z3="6.38661"
                           zFract="0.28742619"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12342"
                           xFract="0.25159005"
                           y3="6.33812"
                           yFract="0.75096209"
                           z3="6.24246"
                           zFract="0.28093879"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33696"
                           xFract="0.75082464"
                           y3="4.19371"
                           yFract="0.49688507"
                           z3="8.50856"
                           zFract="0.38292349"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18325"
                           xFract="0.49564573"
                           y3="4.23797"
                           yFract="0.50212915"
                           z3="6.42172"
                           zFract="0.2890063"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02966"
                           xFract="0.00351422"
                           y3="4.21287"
                           yFract="0.49915521"
                           z3="6.42639"
                           zFract="0.28921647"/>
                     <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="-0.00149"
                           xFract="-0.00017654"
                           y3="2.07557"
                           yFract="0.24592062"
                           z3="6.22585"
                           zFract="0.28019127"/>
                     <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="2.0659"
                           xFract="0.24477488"
                           y3="-0.00982"
                           yFract="-0.00116351"
                           z3="6.23208"
                           zFract="0.28047165"/>
                     <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"
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                           x3="0.02732"
                           xFract="0.00323697"
                           y3="0.18335"
                           yFract="0.02172393"
                           z3="4.15241"
                           zFract="0.18687714"/>
                     <atom elementType="O"
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                           x3="0.05679"
                           xFract="0.00672867"
                           y3="-0.00598"
                           yFract="-0.00070853"
                           z3="8.66504"
                           zFract="0.3899658"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25412441"
                           y3="2.12418"
                           yFract="0.25168009"
                           z3="4.19038"
                           zFract="0.18858596"/>
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                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" 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="2.0575"
                           xFract="0.24377962"
                           y3="6.32487"
                           yFract="0.74939218"
                           z3="9.91405"
                           zFract="0.44617687"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09833"
                           xFract="0.2486173"
                           y3="0.02136"
                           yFract="0.00253081"
                           z3="4.20363"
                           zFract="0.18918227"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.05866"
                           xFract="-0.00695024"
                           y3="6.40303"
                           yFract="0.75865284"
                           z3="8.47169"
                           zFract="0.38126418"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00134"
                           xFract="-0.00015877"
                           y3="2.10691"
                           yFract="0.24963389"
                           z3="4.20371"
                           zFract="0.18918587"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23617"
                           xFract="0.50191588"
                           y3="2.13356"
                           yFract="0.25279147"
                           z3="4.20849"
                           zFract="0.18940099"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0080"
                           xFract="-0.00094787"
                           y3="2.04541"
                           yFract="0.24234716"
                           z3="8.4667"
                           zFract="0.3810396"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21723"
                           xFract="0.4996718"
                           y3="2.08624"
                           yFract="0.24718483"
                           z3="8.46197"
                           zFract="0.38082673"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34253"
                           xFract="0.7514846"
                           y3="4.19983"
                           yFract="0.49761019"
                           z3="4.24205"
                           zFract="0.19091134"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32834"
                           xFract="0.74980332"
                           y3="2.07121"
                           yFract="0.24540403"
                           z3="6.35523"
                           zFract="0.28601395"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20975"
                           xFract="0.49878555"
                           y3="-0.01052"
                           yFract="-0.00124645"
                           z3="6.35436"
                           zFract="0.2859748"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37204"
                           xFract="0.75498104"
                           y3="0.03378"
                           yFract="0.00400237"
                           z3="4.19548"
                           zFract="0.18881548"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21561"
                           xFract="0.49947986"
                           y3="6.33016"
                           yFract="0.75001896"
                           z3="4.18902"
                           zFract="0.18852475"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10663"
                           xFract="0.24960071"
                           y3="2.0907"
                           yFract="0.24771327"
                           z3="6.30301"
                           zFract="0.28366382"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.10028"
                           xFract="0.24884834"
                           y3="4.2053"
                           yFract="0.49825829"
                           z3="4.18763"
                           zFract="0.1884622"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00247"
                           xFract="-0.00029265"
                           y3="6.3414"
                           yFract="0.75135071"
                           z3="4.22264"
                           zFract="0.1900378"/>
                     <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="2.11351"
                           xFract="0.25041588"
                           y3="0.08192"
                           yFract="0.00970616"
                           z3="8.65677"
                           zFract="0.38959361"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32529"
                           xFract="0.74944194"
                           y3="0.02034"
                           yFract="0.00240995"
                           z3="8.63716"
                           zFract="0.38871107"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.28947"
                           xFract="0.50823104"
                           y3="6.36425"
                           yFract="0.75405806"
                           z3="8.62242"
                           zFract="0.3880477"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00015"
                           xFract="0.00001777"
                           y3="0.00828"
                           yFract="0.00098104"
                           z3="6.40337"
                           zFract="0.28818047"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10953"
                           xFract="0.24994431"
                           y3="4.09979"
                           yFract="0.48575711"
                           z3="8.63647"
                           zFract="0.38868002"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29575"
                           xFract="0.74594194"
                           y3="6.37923"
                           yFract="0.75583294"
                           z3="6.38762"
                           zFract="0.28747165"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12225"
                           xFract="0.25145142"
                           y3="6.33825"
                           yFract="0.75097749"
                           z3="6.24452"
                           zFract="0.2810315"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33721"
                           xFract="0.75085427"
                           y3="4.19345"
                           yFract="0.49685427"
                           z3="8.5103"
                           zFract="0.3830018"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18362"
                           xFract="0.49568957"
                           y3="4.23777"
                           yFract="0.50210545"
                           z3="6.42332"
                           zFract="0.28907831"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02971"
                           xFract="0.00352014"
                           y3="4.21311"
                           yFract="0.49918365"
                           z3="6.42739"
                           zFract="0.28926148"/>
                     <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="-0.00141"
                           xFract="-0.00016706"
                           y3="2.07473"
                           yFract="0.24582109"
                           z3="6.22846"
                           zFract="0.28030873"/>
                     <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="2.06608"
                           xFract="0.24479621"
                           y3="-0.00987"
                           yFract="-0.00116943"
                           z3="6.23286"
                           zFract="0.28050675"/>
                     <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="0.02738"
                           xFract="0.00324408"
                           y3="0.18632"
                           yFract="0.02207583"
                           z3="4.15249"
                           zFract="0.18688074"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05714"
                           xFract="0.00677014"
                           y3="-0.0063"
                           yFract="-0.00074645"
                           z3="8.67182"
                           zFract="0.39027093"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.14372"
                           xFract="0.25399526"
                           y3="2.12582"
                           yFract="0.25187441"
                           z3="4.19058"
                           zFract="0.18859496"/>
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                           xFract="0.24629858"
                           y3="2.05601"
                           yFract="0.24360308"
                           z3="8.42422"
                           zFract="0.37912781"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21208"
                           xFract="0.49906161"
                           y3="2.07384"
                           yFract="0.24571564"
                           z3="6.33633"
                           zFract="0.28516337"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75147393"
                           y3="0.01893"
                           yFract="0.00224289"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50161493"
                           y3="-0.00732"
                           yFract="-0.0008673"
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                           zFract="0.18904815"/>
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                           xFract="0.49342773"
                           y3="0.04387"
                           yFract="0.00519787"
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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"
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                           xFract="0.74789336"
                           y3="2.12661"
                           yFract="0.25196801"
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                           zFract="0.18993474"/>
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                           xFract="0.75231517"
                           y3="2.06529"
                           yFract="0.24470261"
                           z3="8.48242"
                           zFract="0.38174707"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00593483"
                           y3="6.36542"
                           yFract="0.75419668"
                           z3="6.40014"
                           zFract="0.2880351"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.09455"
                           xFract="0.24816943"
                           y3="4.22651"
                           yFract="0.50077133"
                           z3="6.24827"
                           zFract="0.28120027"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00085071"
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                           yFract="0.48247749"
                           z3="4.21593"
                           zFract="0.18973582"/>
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                           x3="0.02712"
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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.39">
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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="0.24375592"
                           y3="6.3260"
                           yFract="0.74952607"
                           z3="9.9156"
                           zFract="0.44624662"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="0.02073"
                           yFract="0.00245616"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00704502"
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                           yFract="0.75870261"
                           z3="8.47315"
                           zFract="0.38132988"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24962678"
                           z3="4.20453"
                           zFract="0.18922277"/>
                     <atom elementType="Ni"
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                           x3="4.23546"
                           xFract="0.50183175"
                           y3="2.1334"
                           yFract="0.25277251"
                           z3="4.20802"
                           zFract="0.18937984"/>
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                           xFract="-0.00097749"
                           y3="2.04508"
                           yFract="0.24230806"
                           z3="8.4674"
                           zFract="0.38107111"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49971682"
                           y3="2.08658"
                           yFract="0.24722512"
                           z3="8.46282"
                           zFract="0.38086499"/>
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                           x3="6.34269"
                           xFract="0.75150355"
                           y3="4.20025"
                           yFract="0.49765995"
                           z3="4.24173"
                           zFract="0.19089694"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74979739"
                           y3="2.07125"
                           yFract="0.24540877"
                           z3="6.35594"
                           zFract="0.2860459"/>
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                           xFract="0.49876185"
                           y3="-0.01051"
                           yFract="-0.00124526"
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                           zFract="0.2860189"/>
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                           xFract="0.75500237"
                           y3="0.03352"
                           yFract="0.00397156"
                           z3="4.19601"
                           zFract="0.18883933"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21532"
                           xFract="0.4994455"
                           y3="6.33005"
                           yFract="0.75000592"
                           z3="4.18963"
                           zFract="0.18855221"/>
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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="2.10662"
                           xFract="0.24959953"
                           y3="2.09024"
                           yFract="0.24765877"
                           z3="6.30422"
                           zFract="0.28371827"/>
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                           y3="4.20581"
                           yFract="0.49831872"
                           z3="4.18807"
                           zFract="0.188482"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00031991"
                           y3="6.34208"
                           yFract="0.75143128"
                           z3="4.22356"
                           zFract="0.19007921"/>
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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="0.25042299"
                           y3="0.08165"
                           yFract="0.00967417"
                           z3="8.65875"
                           zFract="0.38968272"/>
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                           xFract="0.74943839"
                           y3="0.02045"
                           yFract="0.00242299"
                           z3="8.63779"
                           zFract="0.38873942"/>
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                           x3="4.28942"
                           xFract="0.50822512"
                           y3="6.36396"
                           yFract="0.7540237"
                           z3="8.62433"
                           zFract="0.38813366"/>
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                           x3="0.00002"
                           xFract="0.00000237"
                           y3="0.00798"
                           yFract="0.0009455"
                           z3="6.40469"
                           zFract="0.28823987"/>
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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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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24994787"
                           y3="4.09972"
                           yFract="0.48574882"
                           z3="8.63697"
                           zFract="0.38870252"/>
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                           x3="6.29557"
                           xFract="0.74592062"
                           y3="6.37952"
                           yFract="0.7558673"
                           z3="6.3882"
                           zFract="0.28749775"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a49" 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.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>
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                  <atomArray>
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                           x3="2.05647"
                           xFract="0.24365758"
                           y3="6.33018"
                           yFract="0.75002133"
                           z3="9.92337"
                           zFract="0.44659631"/>
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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="a3"
                           x3="2.09842"
                           xFract="0.24862796"
                           y3="0.01842"
                           yFract="0.00218246"
                           z3="4.20616"
                           zFract="0.18929613"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.06238"
                           xFract="-0.007391"
                           y3="6.40506"
                           yFract="0.75889336"
                           z3="8.47887"
                           zFract="0.38158731"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0004"
                           xFract="-0.00004739"
                           y3="2.10775"
                           yFract="0.24973341"
                           z3="4.20783"
                           zFract="0.18937129"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23278"
                           xFract="0.50151422"
                           y3="2.13275"
                           yFract="0.2526955"
                           z3="4.20638"
                           zFract="0.18930603"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00907"
                           xFract="-0.00107464"
                           y3="2.04382"
                           yFract="0.24215877"
                           z3="8.47008"
                           zFract="0.38119172"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21899"
                           xFract="0.49988033"
                           y3="2.08787"
                           yFract="0.24737796"
                           z3="8.46613"
                           zFract="0.38101395"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34334"
                           xFract="0.75158057"
                           y3="4.2018"
                           yFract="0.4978436"
                           z3="4.24055"
                           zFract="0.19084383"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32806"
                           xFract="0.74977014"
                           y3="2.07149"
                           yFract="0.2454372"
                           z3="6.3587"
                           zFract="0.28617012"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20874"
                           xFract="0.49866588"
                           y3="-0.01041"
                           yFract="-0.00123341"
                           z3="6.35903"
                           zFract="0.28618497"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37276"
                           xFract="0.75506635"
                           y3="0.03241"
                           yFract="0.00384005"
                           z3="4.1979"
                           zFract="0.18892439"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21426"
                           xFract="0.49931991"
                           y3="6.32962"
                           yFract="0.74995498"
                           z3="4.19196"
                           zFract="0.18865707"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10656"
                           xFract="0.24959242"
                           y3="2.08862"
                           yFract="0.24746682"
                           z3="6.30888"
                           zFract="0.28392799"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09827"
                           xFract="0.24861019"
                           y3="4.20778"
                           yFract="0.49855213"
                           z3="4.18973"
                           zFract="0.18855671"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00352"
                           xFract="-0.00041706"
                           y3="6.3446"
                           yFract="0.75172986"
                           z3="4.22697"
                           zFract="0.19023267"/>
                     <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="2.1138"
                           xFract="0.25045024"
                           y3="0.08061"
                           yFract="0.00955095"
                           z3="8.66644"
                           zFract="0.3900288"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32521"
                           xFract="0.74943246"
                           y3="0.02086"
                           yFract="0.00247156"
                           z3="8.64037"
                           zFract="0.38885554"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.28927"
                           xFract="0.50820735"
                           y3="6.36285"
                           yFract="0.75389218"
                           z3="8.63171"
                           zFract="0.3884658"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00048"
                           xFract="-0.00005687"
                           y3="0.00686"
                           yFract="0.0008128"
                           z3="6.40987"
                           zFract="0.288473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10969"
                           xFract="0.24996327"
                           y3="4.09956"
                           yFract="0.48572986"
                           z3="8.63905"
                           zFract="0.38879613"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29482"
                           xFract="0.74583175"
                           y3="6.38057"
                           yFract="0.75599171"
                           z3="6.39044"
                           zFract="0.28759856"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11973"
                           xFract="0.25115284"
                           y3="6.3379"
                           yFract="0.75093602"
                           z3="6.24883"
                           zFract="0.28122547"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33828"
                           xFract="0.75098104"
                           y3="4.19303"
                           yFract="0.4968045"
                           z3="8.51458"
                           zFract="0.38319442"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1846"
                           xFract="0.49580569"
                           y3="4.23715"
                           yFract="0.50203199"
                           z3="6.42747"
                           zFract="0.28926508"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02929"
                           xFract="0.00347038"
                           y3="4.21426"
                           yFract="0.49931991"
                           z3="6.42978"
                           zFract="0.28936904"/>
                     <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="-0.00032"
                           xFract="-0.00003791"
                           y3="2.07149"
                           yFract="0.2454372"
                           z3="6.23669"
                           zFract="0.28067912"/>
                     <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="2.06736"
                           xFract="0.24494787"
                           y3="-0.0082"
                           yFract="-0.00097156"
                           z3="6.23324"
                           zFract="0.28052385"/>
                     <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"
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                           x3="0.02775"
                           xFract="0.00328791"
                           y3="0.18531"
                           yFract="0.02195616"
                           z3="4.15031"
                           zFract="0.18678263"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05782"
                           xFract="0.00685071"
                           y3="-0.00642"
                           yFract="-0.00076066"
                           z3="8.68964"
                           zFract="0.39107291"/>
                     <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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                           xFract="0.25378199"
                           y3="2.12717"
                           yFract="0.25203436"
                           z3="4.1924"
                           zFract="0.18867687"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" 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="2.0544"
                           xFract="0.24341232"
                           y3="6.33732"
                           yFract="0.7508673"
                           z3="9.9516"
                           zFract="0.44786679"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09935"
                           xFract="0.24873815"
                           y3="0.01452"
                           yFract="0.00172038"
                           z3="4.20958"
                           zFract="0.18945005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.06712"
                           xFract="-0.00795261"
                           y3="6.40813"
                           yFract="0.75925711"
                           z3="8.49074"
                           zFract="0.38212151"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00063"
                           xFract="0.00007464"
                           y3="2.11752"
                           yFract="0.250891"
                           z3="4.21527"
                           zFract="0.18970612"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22772"
                           xFract="0.50091469"
                           y3="2.13128"
                           yFract="0.25252133"
                           z3="4.2043"
                           zFract="0.18921242"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0098"
                           xFract="-0.00116114"
                           y3="2.0413"
                           yFract="0.24186019"
                           z3="8.47501"
                           zFract="0.38141359"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22116"
                           xFract="0.50013744"
                           y3="2.09017"
                           yFract="0.24765047"
                           z3="8.47303"
                           zFract="0.38132448"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34487"
                           xFract="0.75176185"
                           y3="4.20445"
                           yFract="0.49815758"
                           z3="4.23856"
                           zFract="0.19075428"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32719"
                           xFract="0.74966706"
                           y3="2.0726"
                           yFract="0.24556872"
                           z3="6.36432"
                           zFract="0.28642304"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20699"
                           xFract="0.49845853"
                           y3="-0.00982"
                           yFract="-0.00116351"
                           z3="6.36588"
                           zFract="0.28649325"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37269"
                           xFract="0.75505806"
                           y3="0.02949"
                           yFract="0.00349408"
                           z3="4.20068"
                           zFract="0.1890495"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21237"
                           xFract="0.49909597"
                           y3="6.32888"
                           yFract="0.7498673"
                           z3="4.19651"
                           zFract="0.18886184"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10637"
                           xFract="0.24956991"
                           y3="2.08618"
                           yFract="0.24717773"
                           z3="6.31837"
                           zFract="0.28435509"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09475"
                           xFract="0.24819313"
                           y3="4.21165"
                           yFract="0.49901066"
                           z3="4.19264"
                           zFract="0.18868767"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00494"
                           xFract="-0.00058531"
                           y3="6.34888"
                           yFract="0.75223697"
                           z3="4.23287"
                           zFract="0.1904982"/>
                     <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="2.11423"
                           xFract="0.25050118"
                           y3="0.0787"
                           yFract="0.00932464"
                           z3="8.68219"
                           zFract="0.39073762"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32529"
                           xFract="0.74944194"
                           y3="0.02148"
                           yFract="0.00254502"
                           z3="8.64672"
                           zFract="0.38914131"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.28931"
                           xFract="0.50821209"
                           y3="6.36092"
                           yFract="0.75366351"
                           z3="8.64655"
                           zFract="0.38913366"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00138"
                           xFract="-0.00016351"
                           y3="0.00505"
                           yFract="0.00059834"
                           z3="6.4208"
                           zFract="0.2889649"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10983"
                           xFract="0.24997986"
                           y3="4.09999"
                           yFract="0.48578081"
                           z3="8.64396"
                           zFract="0.3890171"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.2929"
                           xFract="0.74560427"
                           y3="6.38198"
                           yFract="0.75615877"
                           z3="6.39506"
                           zFract="0.28780648"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11667"
                           xFract="0.25079028"
                           y3="6.33715"
                           yFract="0.75084716"
                           z3="6.25513"
                           zFract="0.281509"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34028"
                           xFract="0.75121801"
                           y3="4.19262"
                           yFract="0.49675592"
                           z3="8.52077"
                           zFract="0.383473"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18595"
                           xFract="0.49596564"
                           y3="4.23619"
                           yFract="0.50191825"
                           z3="6.43355"
                           zFract="0.2895387"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02827"
                           xFract="0.00334953"
                           y3="4.2162"
                           yFract="0.49954976"
                           z3="6.43337"
                           zFract="0.2895306"/>
                     <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="0.0016"
                           xFract="0.00018957"
                           y3="2.06552"
                           yFract="0.24472986"
                           z3="6.2502"
                           zFract="0.28128713"/>
                     <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="2.06949"
                           xFract="0.24520024"
                           y3="-0.00516"
                           yFract="-0.00061137"
                           z3="6.23372"
                           zFract="0.28054545"/>
                     <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="0.02853"
                           xFract="0.00338033"
                           y3="0.17988"
                           yFract="0.0213128"
                           z3="4.14618"
                           zFract="0.18659676"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05872"
                           xFract="0.00695735"
                           y3="-0.0063"
                           yFract="-0.00074645"
                           z3="8.71765"
                           zFract="0.39233348"/>
                     <atom elementType="O"
                           id="a49"
                           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="2.13941"
                           xFract="0.2534846"
                           y3="2.1275"
                           yFract="0.25207346"
                           z3="4.19572"
                           zFract="0.18882628"/>
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                           xFract="0.24665166"
                           y3="2.06311"
                           yFract="0.24444431"
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                           zFract="0.37970522"/>
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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="0.49861137"
                           y3="2.07417"
                           yFract="0.24575474"
                           z3="6.34719"
                           zFract="0.28565212"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75109953"
                           y3="0.01707"
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                           z3="6.23211"
                           zFract="0.280473"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50149526"
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                           yFract="0.0000628"
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                           zFract="0.18942304"/>
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                           xFract="0.49408412"
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                           yFract="0.0062891"
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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="6.31859"
                           xFract="0.7486481"
                           y3="2.12495"
                           yFract="0.25177133"
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                           zFract="0.19015572"/>
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                           xFract="0.75248815"
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                           yFract="0.24566588"
                           z3="8.48705"
                           zFract="0.38195545"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.05431"
                           xFract="0.00643483"
                           y3="6.38223"
                           yFract="0.75618839"
                           z3="6.42668"
                           zFract="0.28922952"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.0882"
                           xFract="0.24741706"
                           y3="4.22626"
                           yFract="0.50074171"
                           z3="6.23928"
                           zFract="0.28079568"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00103436"
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                           xFract="0.0035782"
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                           yFract="0.50317299"
                           z3="8.55143"
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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 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="0.24337559"
                           y3="6.33836"
                           yFract="0.75099052"
                           z3="9.95574"
                           zFract="0.44805311"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="0.01394"
                           yFract="0.00165166"
                           z3="4.21008"
                           zFract="0.18947255"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00803436"
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                           yFract="0.75931043"
                           z3="8.49248"
                           zFract="0.38219982"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.00009242"
                           y3="2.11896"
                           yFract="0.25106161"
                           z3="4.21636"
                           zFract="0.18975518"/>
                     <atom elementType="Ni"
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                           x3="4.22698"
                           xFract="0.50082701"
                           y3="2.13106"
                           yFract="0.25249526"
                           z3="4.2040"
                           zFract="0.18919892"/>
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                           xFract="-0.00117299"
                           y3="2.04093"
                           yFract="0.24181635"
                           z3="8.47573"
                           zFract="0.38144599"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50017536"
                           y3="2.09051"
                           yFract="0.24769076"
                           z3="8.47404"
                           zFract="0.38136994"/>
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                           x3="6.34509"
                           xFract="0.75178791"
                           y3="4.20484"
                           yFract="0.49820379"
                           z3="4.23827"
                           zFract="0.19074122"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32706"
                           xFract="0.74965166"
                           y3="2.07277"
                           yFract="0.24558886"
                           z3="6.36515"
                           zFract="0.2864604"/>
                     <atom elementType="Mg"
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                           x3="4.20674"
                           xFract="0.49842891"
                           y3="-0.00973"
                           yFract="-0.00115284"
                           z3="6.36688"
                           zFract="0.28653825"/>
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                           id="a16"
                           x3="6.37268"
                           xFract="0.75505687"
                           y3="0.02907"
                           yFract="0.00344431"
                           z3="4.20108"
                           zFract="0.18906751"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.21209"
                           xFract="0.4990628"
                           y3="6.32877"
                           yFract="0.74985427"
                           z3="4.19718"
                           zFract="0.18889199"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10634"
                           xFract="0.24956635"
                           y3="2.08582"
                           yFract="0.24713507"
                           z3="6.31976"
                           zFract="0.28441764"/>
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                           xFract="0.2481327"
                           y3="4.21222"
                           yFract="0.4990782"
                           z3="4.19306"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
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                           y3="6.34951"
                           yFract="0.75231161"
                           z3="4.23373"
                           zFract="0.1905369"/>
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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="0.25050948"
                           y3="0.07842"
                           yFract="0.00929147"
                           z3="8.6845"
                           zFract="0.39084158"/>
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                           x3="6.3253"
                           xFract="0.74944313"
                           y3="0.02157"
                           yFract="0.00255569"
                           z3="8.64765"
                           zFract="0.38918317"/>
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                           id="a27"
                           x3="4.28932"
                           xFract="0.50821327"
                           y3="6.36064"
                           yFract="0.75363033"
                           z3="8.64873"
                           zFract="0.38923177"/>
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                           xFract="-0.00018009"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="6.4224"
                           zFract="0.2890369"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="0.24998341"
                           y3="4.10005"
                           yFract="0.48578791"
                           z3="8.64468"
                           zFract="0.3890495"/>
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                           x3="6.29262"
                           xFract="0.74557109"
                           y3="6.38219"
                           yFract="0.75618365"
                           z3="6.39574"
                           zFract="0.28783708"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a49" 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.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>
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                  <atomArray>
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                           x3="2.05404"
                           xFract="0.24336967"
                           y3="6.33853"
                           yFract="0.75101066"
                           z3="9.96454"
                           zFract="0.44844914"/>
                     <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="a3"
                           x3="2.09929"
                           xFract="0.24873104"
                           y3="0.01572"
                           yFract="0.00186256"
                           z3="4.20951"
                           zFract="0.18944689"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.06673"
                           xFract="-0.0079064"
                           y3="6.40898"
                           yFract="0.75935782"
                           z3="8.49494"
                           zFract="0.38231053"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00033"
                           xFract="0.0000391"
                           y3="2.11659"
                           yFract="0.25078081"
                           z3="4.21694"
                           zFract="0.18978128"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22819"
                           xFract="0.50097038"
                           y3="2.13107"
                           yFract="0.25249645"
                           z3="4.20668"
                           zFract="0.18931953"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00864"
                           xFract="-0.0010237"
                           y3="2.04032"
                           yFract="0.24174408"
                           z3="8.47593"
                           zFract="0.381455"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22079"
                           xFract="0.5000936"
                           y3="2.08973"
                           yFract="0.24759834"
                           z3="8.47522"
                           zFract="0.38142304"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34461"
                           xFract="0.75173104"
                           y3="4.20354"
                           yFract="0.49804976"
                           z3="4.23912"
                           zFract="0.19077948"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32642"
                           xFract="0.74957583"
                           y3="2.07294"
                           yFract="0.245609"
                           z3="6.36465"
                           zFract="0.28643789"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20655"
                           xFract="0.4984064"
                           y3="-0.00923"
                           yFract="-0.0010936"
                           z3="6.36695"
                           zFract="0.2865414"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37218"
                           xFract="0.75499763"
                           y3="0.02922"
                           yFract="0.00346209"
                           z3="4.19988"
                           zFract="0.1890135"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21224"
                           xFract="0.49908057"
                           y3="6.3287"
                           yFract="0.74984597"
                           z3="4.19714"
                           zFract="0.18889019"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10644"
                           xFract="0.2495782"
                           y3="2.0870"
                           yFract="0.24727488"
                           z3="6.31994"
                           zFract="0.28442574"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09454"
                           xFract="0.24816825"
                           y3="4.21137"
                           yFract="0.49897749"
                           z3="4.19216"
                           zFract="0.18866607"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00434"
                           xFract="-0.00051422"
                           y3="6.3495"
                           yFract="0.75231043"
                           z3="4.23309"
                           zFract="0.1905081"/>
                     <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="2.11473"
                           xFract="0.25056043"
                           y3="0.07949"
                           yFract="0.00941825"
                           z3="8.68663"
                           zFract="0.39093744"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32548"
                           xFract="0.74946445"
                           y3="0.0217"
                           yFract="0.00257109"
                           z3="8.64997"
                           zFract="0.38928758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.28896"
                           xFract="0.50817062"
                           y3="6.36095"
                           yFract="0.75366706"
                           z3="8.65096"
                           zFract="0.38933213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00111"
                           xFract="-0.00013152"
                           y3="0.00612"
                           yFract="0.00072512"
                           z3="6.4231"
                           zFract="0.28906841"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1097"
                           xFract="0.24996445"
                           y3="4.1017"
                           yFract="0.48598341"
                           z3="8.64668"
                           zFract="0.38913951"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29172"
                           xFract="0.74546445"
                           y3="6.38129"
                           yFract="0.75607701"
                           z3="6.39667"
                           zFract="0.28787894"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11801"
                           xFract="0.25094905"
                           y3="6.33729"
                           yFract="0.75086374"
                           z3="6.2565"
                           zFract="0.28157066"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34137"
                           xFract="0.75134716"
                           y3="4.19314"
                           yFract="0.49681754"
                           z3="8.52128"
                           zFract="0.38349595"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18563"
                           xFract="0.49592773"
                           y3="4.23616"
                           yFract="0.50191469"
                           z3="6.43383"
                           zFract="0.28955131"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02771"
                           xFract="0.00328318"
                           y3="4.2169"
                           yFract="0.4996327"
                           z3="6.4345"
                           zFract="0.28958146"/>
                     <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="0.00157"
                           xFract="0.00018602"
                           y3="2.06303"
                           yFract="0.24443483"
                           z3="6.25481"
                           zFract="0.2814946"/>
                     <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="2.06974"
                           xFract="0.24522986"
                           y3="-0.0051"
                           yFract="-0.00060427"
                           z3="6.23521"
                           zFract="0.28061251"/>
                     <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="0.02912"
                           xFract="0.00345024"
                           y3="0.17927"
                           yFract="0.02124052"
                           z3="4.14583"
                           zFract="0.18658101"/>
                     <atom elementType="O"
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                           x3="0.05849"
                           xFract="0.00693009"
                           y3="-0.00618"
                           yFract="-0.00073223"
                           z3="8.72568"
                           zFract="0.39269487"/>
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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="2.13818"
                           xFract="0.25333886"
                           y3="2.12573"
                           yFract="0.25186374"
                           z3="4.19671"
                           zFract="0.18887084"/>
                     <atom elementType="O"
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                           x3="2.0818"
                           xFract="0.24665877"
                           y3="2.06263"
                           yFract="0.24438744"
                           z3="8.43953"
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                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" 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="2.05505"
                           xFract="0.24348934"
                           y3="6.33934"
                           yFract="0.75110664"
                           z3="9.96618"
                           zFract="0.44852295"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09894"
                           xFract="0.24868957"
                           y3="0.01858"
                           yFract="0.00220142"
                           z3="4.20859"
                           zFract="0.18940549"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.06492"
                           xFract="-0.00769194"
                           y3="6.4096"
                           yFract="0.75943128"
                           z3="8.49832"
                           zFract="0.38246265"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00038"
                           xFract="-0.00004502"
                           y3="2.11328"
                           yFract="0.25038863"
                           z3="4.21763"
                           zFract="0.18981233"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23027"
                           xFract="0.50121682"
                           y3="2.1310"
                           yFract="0.25248815"
                           z3="4.21097"
                           zFract="0.1895126"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00666"
                           xFract="-0.0007891"
                           y3="2.03939"
                           yFract="0.24163389"
                           z3="8.47604"
                           zFract="0.38145995"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21962"
                           xFract="0.49995498"
                           y3="2.08851"
                           yFract="0.24745379"
                           z3="8.47695"
                           zFract="0.3815009"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34391"
                           xFract="0.7516481"
                           y3="4.20157"
                           yFract="0.49781635"
                           z3="4.24061"
                           zFract="0.19084653"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32544"
                           xFract="0.74945972"
                           y3="2.07309"
                           yFract="0.24562678"
                           z3="6.36394"
                           zFract="0.28640594"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20634"
                           xFract="0.49838152"
                           y3="-0.00856"
                           yFract="-0.00101422"
                           z3="6.36687"
                           zFract="0.2865378"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37138"
                           xFract="0.75490284"
                           y3="0.02946"
                           yFract="0.00349052"
                           z3="4.19818"
                           zFract="0.18893699"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21256"
                           xFract="0.49911848"
                           y3="6.32866"
                           yFract="0.74984123"
                           z3="4.19685"
                           zFract="0.18887714"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10661"
                           xFract="0.24959834"
                           y3="2.0890"
                           yFract="0.24751185"
                           z3="6.3200"
                           zFract="0.28442844"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09507"
                           xFract="0.24823104"
                           y3="4.20978"
                           yFract="0.4987891"
                           z3="4.19078"
                           zFract="0.18860396"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00312"
                           xFract="-0.00036967"
                           y3="6.34922"
                           yFract="0.75227725"
                           z3="4.23191"
                           zFract="0.190455"/>
                     <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="2.11532"
                           xFract="0.25063033"
                           y3="0.08126"
                           yFract="0.00962796"
                           z3="8.68956"
                           zFract="0.39106931"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32581"
                           xFract="0.74950355"
                           y3="0.02184"
                           yFract="0.00258768"
                           z3="8.65362"
                           zFract="0.38945185"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.28846"
                           xFract="0.50811137"
                           y3="6.36152"
                           yFract="0.7537346"
                           z3="8.65411"
                           zFract="0.3894739"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00045"
                           xFract="-0.00005332"
                           y3="0.00803"
                           yFract="0.00095142"
                           z3="6.42391"
                           zFract="0.28910486"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10948"
                           xFract="0.24993839"
                           y3="4.10431"
                           yFract="0.48629265"
                           z3="8.64984"
                           zFract="0.38928173"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.29045"
                           xFract="0.74531398"
                           y3="6.37988"
                           yFract="0.75590995"
                           z3="6.3981"
                           zFract="0.28794329"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12069"
                           xFract="0.25126659"
                           y3="6.33777"
                           yFract="0.75092062"
                           z3="6.25689"
                           zFract="0.28158821"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34248"
                           xFract="0.75147867"
                           y3="4.19404"
                           yFract="0.49692417"
                           z3="8.52051"
                           zFract="0.3834613"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18471"
                           xFract="0.49581872"
                           y3="4.23639"
                           yFract="0.50194194"
                           z3="6.43278"
                           zFract="0.28950405"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02722"
                           xFract="0.00322512"
                           y3="4.21765"
                           yFract="0.49972156"
                           z3="6.43531"
                           zFract="0.28961791"/>
                     <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="0.00093"
                           xFract="0.00011019"
                           y3="2.06077"
                           yFract="0.24416706"
                           z3="6.25864"
                           zFract="0.28166697"/>
                     <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="2.06957"
                           xFract="0.24520972"
                           y3="-0.00582"
                           yFract="-0.00068957"
                           z3="6.23745"
                           zFract="0.28071332"/>
                     <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="0.02972"
                           xFract="0.00352133"
                           y3="0.17948"
                           yFract="0.0212654"
                           z3="4.14643"
                           zFract="0.18660801"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05795"
                           xFract="0.00686611"
                           y3="-0.00613"
                           yFract="-0.0007263"
                           z3="8.73128"
                           zFract="0.39294689"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13682"
                           xFract="0.25317773"
                           y3="2.12293"
                           yFract="0.25153199"
                           z3="4.19744"
                           zFract="0.18890369"/>
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                           x3="2.08146"
                           xFract="0.24661848"
                           y3="2.06077"
                           yFract="0.24416706"
                           z3="8.44151"
                           zFract="0.37990594"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20978"
                           xFract="0.4987891"
                           y3="2.07576"
                           yFract="0.24594313"
                           z3="6.34692"
                           zFract="0.28563996"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75126066"
                           y3="0.0166"
                           yFract="0.00196682"
                           z3="6.23949"
                           zFract="0.28080513"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50127962"
                           y3="-0.00144"
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                           xFract="0.49390995"
                           y3="0.05404"
                           yFract="0.00640284"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32051"
                           xFract="0.74887559"
                           y3="2.12491"
                           yFract="0.25176659"
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                           zFract="0.19012916"/>
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                           x3="6.35041"
                           xFract="0.75241825"
                           y3="2.0734"
                           yFract="0.24566351"
                           z3="8.48928"
                           zFract="0.38205581"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.05127"
                           xFract="0.00607464"
                           y3="6.38483"
                           yFract="0.75649645"
                           z3="6.43442"
                           zFract="0.28957786"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.08901"
                           xFract="0.24751303"
                           y3="4.22506"
                           yFract="0.50059953"
                           z3="6.24553"
                           zFract="0.28107696"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00099408"
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                           yFract="0.48139218"
                           z3="4.22657"
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                           xFract="0.00350829"
                           y3="4.24802"
                           yFract="0.50331991"
                           z3="8.55326"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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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>
                  </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>
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                           xFract="0.24366943"
                           y3="6.34056"
                           yFract="0.75125118"
                           z3="9.96864"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="2.09841"
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                           y3="0.02286"
                           yFract="0.00270853"
                           z3="4.2072"
                           zFract="0.18934293"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00736848"
                           y3="6.41053"
                           yFract="0.75954147"
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                           zFract="0.38269127"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00017299"
                           y3="2.10831"
                           yFract="0.24979976"
                           z3="4.21865"
                           zFract="0.18985824"/>
                     <atom elementType="Ni"
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                           x3="4.23338"
                           xFract="0.50158531"
                           y3="2.13091"
                           yFract="0.25247749"
                           z3="4.21741"
                           zFract="0.18980243"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00368"
                           xFract="-0.00043602"
                           y3="2.03799"
                           yFract="0.24146801"
                           z3="8.47621"
                           zFract="0.3814676"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21788"
                           xFract="0.49974882"
                           y3="2.08668"
                           yFract="0.24723697"
                           z3="8.47954"
                           zFract="0.38161746"/>
                     <atom elementType="Mg"
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                           x3="6.34285"
                           xFract="0.75152251"
                           y3="4.19861"
                           yFract="0.49746564"
                           z3="4.24284"
                           zFract="0.19094689"/>
                     <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"/>
                     <atom elementType="Mg"
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                           x3="6.32396"
                           xFract="0.74928436"
                           y3="2.07332"
                           yFract="0.24565403"
                           z3="6.36287"
                           zFract="0.28635779"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20603"
                           xFract="0.49834479"
                           y3="-0.00755"
                           yFract="-0.00089455"
                           z3="6.36675"
                           zFract="0.2865324"/>
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                           id="a16"
                           x3="6.37018"
                           xFract="0.75476066"
                           y3="0.0298"
                           yFract="0.00353081"
                           z3="4.19561"
                           zFract="0.18882133"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.21305"
                           xFract="0.49917654"
                           y3="6.3286"
                           yFract="0.74983412"
                           z3="4.19642"
                           zFract="0.18885779"/>
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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="2.10686"
                           xFract="0.24962796"
                           y3="2.0920"
                           yFract="0.2478673"
                           z3="6.32008"
                           zFract="0.28443204"/>
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                           xFract="0.24832583"
                           y3="4.20741"
                           yFract="0.49850829"
                           z3="4.18872"
                           zFract="0.18851125"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.0013"
                           xFract="-0.00015403"
                           y3="6.34879"
                           yFract="0.7522263"
                           z3="4.23013"
                           zFract="0.19037489"/>
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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="0.25073697"
                           y3="0.08391"
                           yFract="0.00994194"
                           z3="8.69394"
                           zFract="0.39126643"/>
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                           x3="6.32629"
                           xFract="0.74956043"
                           y3="0.02207"
                           yFract="0.00261493"
                           z3="8.65911"
                           zFract="0.38969892"/>
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                           id="a27"
                           x3="4.28772"
                           xFract="0.5080237"
                           y3="6.36237"
                           yFract="0.75383531"
                           z3="8.65883"
                           zFract="0.38968632"/>
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                           id="a28"
                           x3="0.00054"
                           xFract="0.00006398"
                           y3="0.0109"
                           yFract="0.00129147"
                           z3="6.42511"
                           zFract="0.28915887"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2498981"
                           y3="4.10823"
                           yFract="0.48675711"
                           z3="8.65457"
                           zFract="0.3894946"/>
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                           x3="6.28854"
                           xFract="0.74508768"
                           y3="6.37778"
                           yFract="0.75566114"
                           z3="6.40023"
                           zFract="0.28803915"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a49" order="S"/>
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                     <bond atomRefs2="a41 a67" 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.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>
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                           id="a1"
                           x3="2.05649"
                           xFract="0.24365995"
                           y3="6.34035"
                           yFract="0.7512263"
                           z3="9.9672"
                           zFract="0.44856886"/>
                     <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="a3"
                           x3="2.09859"
                           xFract="0.2486481"
                           y3="0.02117"
                           yFract="0.00250829"
                           z3="4.20784"
                           zFract="0.18937174"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.06301"
                           xFract="-0.00746564"
                           y3="6.41053"
                           yFract="0.75954147"
                           z3="8.50212"
                           zFract="0.38263366"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00108"
                           xFract="-0.00012796"
                           y3="2.11158"
                           yFract="0.2501872"
                           z3="4.21848"
                           zFract="0.18985059"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23233"
                           xFract="0.5014609"
                           y3="2.13079"
                           yFract="0.25246327"
                           z3="4.21535"
                           zFract="0.18970972"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00469"
                           xFract="-0.00055569"
                           y3="2.03822"
                           yFract="0.24149526"
                           z3="8.47614"
                           zFract="0.38146445"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21844"
                           xFract="0.49981517"
                           y3="2.08744"
                           yFract="0.24732701"
                           z3="8.47908"
                           zFract="0.38159676"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34341"
                           xFract="0.75158886"
                           y3="4.19985"
                           yFract="0.49761256"
                           z3="4.24227"
                           zFract="0.19092124"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32449"
                           xFract="0.74934716"
                           y3="2.07313"
                           yFract="0.24563152"
                           z3="6.36386"
                           zFract="0.28640234"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20618"
                           xFract="0.49836256"
                           y3="-0.00806"
                           yFract="-0.00095498"
                           z3="6.36697"
                           zFract="0.2865423"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37055"
                           xFract="0.7548045"
                           y3="0.02938"
                           yFract="0.00348104"
                           z3="4.19706"
                           zFract="0.18888659"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21295"
                           xFract="0.49916469"
                           y3="6.3287"
                           yFract="0.74984597"
                           z3="4.19642"
                           zFract="0.18885779"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10679"
                           xFract="0.24961967"
                           y3="2.09108"
                           yFract="0.24775829"
                           z3="6.32042"
                           zFract="0.28444734"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09549"
                           xFract="0.24828081"
                           y3="4.20803"
                           yFract="0.49858175"
                           z3="4.18975"
                           zFract="0.18855761"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00213"
                           xFract="-0.00025237"
                           y3="6.34878"
                           yFract="0.75222512"
                           z3="4.23077"
                           zFract="0.19040369"/>
                     <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="2.11575"
                           xFract="0.25068128"
                           y3="0.08281"
                           yFract="0.00981161"
                           z3="8.69314"
                           zFract="0.39123042"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32622"
                           xFract="0.74955213"
                           y3="0.02193"
                           yFract="0.00259834"
                           z3="8.65797"
                           zFract="0.38964761"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.28793"
                           xFract="0.50804858"
                           y3="6.36212"
                           yFract="0.75380569"
                           z3="8.6579"
                           zFract="0.38964446"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00019"
                           xFract="0.00002251"
                           y3="0.00941"
                           yFract="0.00111493"
                           z3="6.42499"
                           zFract="0.28915347"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10928"
                           xFract="0.24991469"
                           y3="4.1071"
                           yFract="0.48662322"
                           z3="8.65363"
                           zFract="0.3894523"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28927"
                           xFract="0.74517417"
                           y3="6.37866"
                           yFract="0.7557654"
                           z3="6.39974"
                           zFract="0.2880171"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12287"
                           xFract="0.25152488"
                           y3="6.33837"
                           yFract="0.75099171"
                           z3="6.25707"
                           zFract="0.28159631"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34352"
                           xFract="0.7516019"
                           y3="4.19491"
                           yFract="0.49702725"
                           z3="8.51995"
                           zFract="0.38343609"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18365"
                           xFract="0.49569313"
                           y3="4.23663"
                           yFract="0.50197038"
                           z3="6.43205"
                           zFract="0.2894712"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02693"
                           xFract="0.00319076"
                           y3="4.21878"
                           yFract="0.49985545"
                           z3="6.43621"
                           zFract="0.28965842"/>
                     <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="0.00019"
                           xFract="0.00002251"
                           y3="2.05865"
                           yFract="0.24391588"
                           z3="6.26309"
                           zFract="0.28186724"/>
                     <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="2.0695"
                           xFract="0.24520142"
                           y3="-0.00649"
                           yFract="-0.00076896"
                           z3="6.23981"
                           zFract="0.28081953"/>
                     <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"
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                           x3="0.03003"
                           xFract="0.00355806"
                           y3="0.17886"
                           yFract="0.02119194"
                           z3="4.14702"
                           zFract="0.18663456"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05743"
                           xFract="0.0068045"
                           y3="-0.00625"
                           yFract="-0.00074052"
                           z3="8.7380"
                           zFract="0.39324932"/>
                     <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="2.13539"
                           xFract="0.25300829"
                           y3="2.12043"
                           yFract="0.25123578"
                           z3="4.19844"
                           zFract="0.18894869"/>
                     <atom elementType="O"
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                           xFract="0.24658886"
                           y3="2.05918"
                           yFract="0.24397867"
                           z3="8.44373"
                           zFract="0.38000585"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a67" 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="2.05769"
                           xFract="0.24380213"
                           y3="6.34089"
                           yFract="0.75129028"
                           z3="9.96658"
                           zFract="0.44854095"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09857"
                           xFract="0.24864573"
                           y3="0.02059"
                           yFract="0.00243957"
                           z3="4.20832"
                           zFract="0.18939334"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.06266"
                           xFract="-0.00742417"
                           y3="6.41143"
                           yFract="0.7596481"
                           z3="8.50347"
                           zFract="0.38269442"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00107"
                           xFract="-0.00012678"
                           y3="2.11569"
                           yFract="0.25067417"
                           z3="4.21903"
                           zFract="0.18987534"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2324"
                           xFract="0.50146919"
                           y3="2.13035"
                           yFract="0.25241114"
                           z3="4.2158"
                           zFract="0.18972997"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00465"
                           xFract="-0.00055095"
                           y3="2.0375"
                           yFract="0.24140995"
                           z3="8.47609"
                           zFract="0.3814622"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21831"
                           xFract="0.49979976"
                           y3="2.08776"
                           yFract="0.24736493"
                           z3="8.48032"
                           zFract="0.38165257"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34395"
                           xFract="0.75165284"
                           y3="4.20046"
                           yFract="0.49768483"
                           z3="4.24284"
                           zFract="0.19094689"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32453"
                           xFract="0.7493519"
                           y3="2.07279"
                           yFract="0.24559123"
                           z3="6.3656"
                           zFract="0.28648065"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2063"
                           xFract="0.49837678"
                           y3="-0.00853"
                           yFract="-0.00101066"
                           z3="6.36751"
                           zFract="0.28656661"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37047"
                           xFract="0.75479502"
                           y3="0.02854"
                           yFract="0.00338152"
                           z3="4.19864"
                           zFract="0.1889577"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21312"
                           xFract="0.49918483"
                           y3="6.32891"
                           yFract="0.74987085"
                           z3="4.19603"
                           zFract="0.18884023"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10682"
                           xFract="0.24962322"
                           y3="2.0914"
                           yFract="0.24779621"
                           z3="6.32146"
                           zFract="0.28449415"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09522"
                           xFract="0.24824882"
                           y3="4.20748"
                           yFract="0.49851659"
                           z3="4.19062"
                           zFract="0.18859676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0027"
                           xFract="-0.00031991"
                           y3="6.34834"
                           yFract="0.75217299"
                           z3="4.23085"
                           zFract="0.19040729"/>
                     <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="2.11531"
                           xFract="0.25062915"
                           y3="0.08229"
                           yFract="0.00975"
                           z3="8.69519"
                           zFract="0.39132268"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32648"
                           xFract="0.74958294"
                           y3="0.02175"
                           yFract="0.00257701"
                           z3="8.66014"
                           zFract="0.38974527"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2878"
                           xFract="0.50803318"
                           y3="6.36223"
                           yFract="0.75381872"
                           z3="8.65992"
                           zFract="0.38973537"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00017"
                           xFract="0.00002014"
                           y3="0.00804"
                           yFract="0.00095261"
                           z3="6.4258"
                           zFract="0.28918992"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10932"
                           xFract="0.24991943"
                           y3="4.10774"
                           yFract="0.48669905"
                           z3="8.6556"
                           zFract="0.38954095"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28946"
                           xFract="0.74519668"
                           y3="6.37911"
                           yFract="0.75581872"
                           z3="6.40046"
                           zFract="0.2880495"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12165"
                           xFract="0.25138033"
                           y3="6.33876"
                           yFract="0.75103791"
                           z3="6.2565"
                           zFract="0.28157066"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34334"
                           xFract="0.75158057"
                           y3="4.19483"
                           yFract="0.49701777"
                           z3="8.5205"
                           zFract="0.38346085"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18323"
                           xFract="0.49564336"
                           y3="4.23669"
                           yFract="0.50197749"
                           z3="6.4329"
                           zFract="0.28950945"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02744"
                           xFract="0.00325118"
                           y3="4.21986"
                           yFract="0.49998341"
                           z3="6.43652"
                           zFract="0.28967237"/>
                     <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="-0.00012"
                           xFract="-0.00001422"
                           y3="2.05893"
                           yFract="0.24394905"
                           z3="6.26506"
                           zFract="0.2819559"/>
                     <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="2.06979"
                           xFract="0.24523578"
                           y3="-0.00635"
                           yFract="-0.00075237"
                           z3="6.24028"
                           zFract="0.28084068"/>
                     <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="0.02924"
                           xFract="0.00346445"
                           y3="0.17665"
                           yFract="0.02093009"
                           z3="4.14702"
                           zFract="0.18663456"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05748"
                           xFract="0.00681043"
                           y3="-0.00675"
                           yFract="-0.00079976"
                           z3="8.74152"
                           zFract="0.39340774"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.13509"
                           xFract="0.25297275"
                           y3="2.12112"
                           yFract="0.25131754"
                           z3="4.19921"
                           zFract="0.18898335"/>
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                           x3="2.08145"
                           xFract="0.2466173"
                           y3="2.05987"
                           yFract="0.24406043"
                           z3="8.44453"
                           zFract="0.38004185"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49896327"
                           y3="2.07682"
                           yFract="0.24606872"
                           z3="6.34539"
                           zFract="0.28557111"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75133768"
                           y3="0.01645"
                           yFract="0.00194905"
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                           zFract="0.28099235"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5012654"
                           y3="-0.00441"
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                           xFract="0.49366588"
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                           yFract="0.00637678"
                           z3="8.49607"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74905569"
                           y3="2.12436"
                           yFract="0.25170142"
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                           zFract="0.19016517"/>
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                           xFract="0.75230569"
                           y3="2.07267"
                           yFract="0.24557701"
                           z3="8.49125"
                           zFract="0.38214446"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.05051"
                           xFract="0.0059846"
                           y3="6.38657"
                           yFract="0.75670261"
                           z3="6.43895"
                           zFract="0.28978173"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.08931"
                           xFract="0.24754858"
                           y3="4.22444"
                           yFract="0.50052607"
                           z3="6.24994"
                           zFract="0.28127543"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00094787"
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                           xFract="0.0035237"
                           y3="4.24962"
                           yFract="0.50350948"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           id="a70"
                           x3="2.04856"
                           xFract="0.24272038"
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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="0.24388152"
                           y3="6.3411"
                           yFract="0.75131517"
                           z3="9.9685"
                           zFract="0.44862736"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="2.09851"
                           xFract="0.24863863"
                           y3="0.02013"
                           yFract="0.00238507"
                           z3="4.20871"
                           zFract="0.18941089"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.06246"
                           xFract="-0.00740047"
                           y3="6.41199"
                           yFract="0.75971445"
                           z3="8.50439"
                           zFract="0.38273582"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="-0.00012678"
                           y3="2.11799"
                           yFract="0.25094668"
                           z3="4.21945"
                           zFract="0.18989424"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23242"
                           xFract="0.50147156"
                           y3="2.13008"
                           yFract="0.25237915"
                           z3="4.2160"
                           zFract="0.18973897"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00467"
                           xFract="-0.00055332"
                           y3="2.03701"
                           yFract="0.2413519"
                           z3="8.47607"
                           zFract="0.3814613"/>
                     <atom elementType="Ni"
                           id="a10"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21824"
                           xFract="0.49979147"
                           y3="2.08798"
                           yFract="0.247391"
                           z3="8.48117"
                           zFract="0.38169082"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34427"
                           xFract="0.75169076"
                           y3="4.20092"
                           yFract="0.49773934"
                           z3="4.24322"
                           zFract="0.190964"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.32459"
                           xFract="0.749359"
                           y3="2.07254"
                           yFract="0.24556161"
                           z3="6.36685"
                           zFract="0.2865369"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20637"
                           xFract="0.49838507"
                           y3="-0.00887"
                           yFract="-0.00105095"
                           z3="6.36793"
                           zFract="0.28658551"/>
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                           id="a16"
                           x3="6.37048"
                           xFract="0.75479621"
                           y3="0.02797"
                           yFract="0.00331398"
                           z3="4.19976"
                           zFract="0.1890081"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21322"
                           xFract="0.49919668"
                           y3="6.32904"
                           yFract="0.74988626"
                           z3="4.19578"
                           zFract="0.18882898"/>
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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="2.10683"
                           xFract="0.24962441"
                           y3="2.09153"
                           yFract="0.24781161"
                           z3="6.32223"
                           zFract="0.2845288"/>
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                           x3="2.09506"
                           xFract="0.24822986"
                           y3="4.20717"
                           yFract="0.49847986"
                           z3="4.19125"
                           zFract="0.18862511"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.00313"
                           xFract="-0.00037085"
                           y3="6.34809"
                           yFract="0.75214336"
                           z3="4.23091"
                           zFract="0.19040999"/>
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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="2.11499"
                           xFract="0.25059123"
                           y3="0.08191"
                           yFract="0.00970498"
                           z3="8.69663"
                           zFract="0.39138749"/>
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                           x3="6.32665"
                           xFract="0.74960308"
                           y3="0.02163"
                           yFract="0.0025628"
                           z3="8.66164"
                           zFract="0.38981278"/>
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                           x3="4.28771"
                           xFract="0.50802251"
                           y3="6.3623"
                           yFract="0.75382701"
                           z3="8.66131"
                           zFract="0.38979793"/>
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                           id="a28"
                           x3="0.00015"
                           xFract="0.00001777"
                           y3="0.00711"
                           yFract="0.00084242"
                           z3="6.42632"
                           zFract="0.28921332"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10934"
                           xFract="0.2499218"
                           y3="4.10813"
                           yFract="0.48674526"
                           z3="8.65697"
                           zFract="0.38960261"/>
                     <atom elementType="Zn"
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                           x3="6.2896"
                           xFract="0.74521327"
                           y3="6.37946"
                           yFract="0.75586019"
                           z3="6.40096"
                           zFract="0.28807201"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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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                           x3="2.1208"
                           xFract="0.25127962"
                           y3="6.33904"
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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a44" 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.56">
                  <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="2.05992"
                           xFract="0.24406635"
                           y3="6.34158"
                           yFract="0.75137204"
                           z3="9.97358"
                           zFract="0.44885599"/>
                     <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="a3"
                           x3="2.09823"
                           xFract="0.24860545"
                           y3="0.01917"
                           yFract="0.00227133"
                           z3="4.20963"
                           zFract="0.1894523"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.06202"
                           xFract="-0.00734834"
                           y3="6.41318"
                           yFract="0.75985545"
                           z3="8.50657"
                           zFract="0.38283393"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00114"
                           xFract="-0.00013507"
                           y3="2.12126"
                           yFract="0.25133412"
                           z3="4.22053"
                           zFract="0.18994284"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23248"
                           xFract="0.50147867"
                           y3="2.12952"
                           yFract="0.2523128"
                           z3="4.21643"
                           zFract="0.18975833"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00473"
                           xFract="-0.00056043"
                           y3="2.03585"
                           yFract="0.24121445"
                           z3="8.47599"
                           zFract="0.3814577"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21802"
                           xFract="0.4997654"
                           y3="2.08832"
                           yFract="0.24743128"
                           z3="8.48309"
                           zFract="0.38177723"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34478"
                           xFract="0.75175118"
                           y3="4.2019"
                           yFract="0.49785545"
                           z3="4.24412"
                           zFract="0.1910045"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32472"
                           xFract="0.74937441"
                           y3="2.07195"
                           yFract="0.24549171"
                           z3="6.36963"
                           zFract="0.28666202"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20648"
                           xFract="0.4983981"
                           y3="-0.00967"
                           yFract="-0.00114573"
                           z3="6.36898"
                           zFract="0.28663276"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37066"
                           xFract="0.75481754"
                           y3="0.02679"
                           yFract="0.00317417"
                           z3="4.20211"
                           zFract="0.18911386"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21342"
                           xFract="0.49922038"
                           y3="6.32924"
                           yFract="0.74990995"
                           z3="4.19536"
                           zFract="0.18881008"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10686"
                           xFract="0.24962796"
                           y3="2.09172"
                           yFract="0.24783412"
                           z3="6.32403"
                           zFract="0.28460981"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09489"
                           xFract="0.24820972"
                           y3="4.20666"
                           yFract="0.49841943"
                           z3="4.19261"
                           zFract="0.18868632"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00404"
                           xFract="-0.00047867"
                           y3="6.34764"
                           yFract="0.75209005"
                           z3="4.23101"
                           zFract="0.19041449"/>
                     <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="2.11432"
                           xFract="0.25051185"
                           y3="0.08122"
                           yFract="0.00962322"
                           z3="8.69998"
                           zFract="0.39153825"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32697"
                           xFract="0.749641"
                           y3="0.02133"
                           yFract="0.00252725"
                           z3="8.66513"
                           zFract="0.38996985"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.28755"
                           xFract="0.50800355"
                           y3="6.36249"
                           yFract="0.75384953"
                           z3="8.66452"
                           zFract="0.38994239"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00011"
                           xFract="0.00001303"
                           y3="0.00533"
                           yFract="0.00063152"
                           z3="6.42739"
                           zFract="0.28926148"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10931"
                           xFract="0.24991825"
                           y3="4.10899"
                           yFract="0.48684716"
                           z3="8.66014"
                           zFract="0.38974527"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28978"
                           xFract="0.7452346"
                           y3="6.38023"
                           yFract="0.75595142"
                           z3="6.40215"
                           zFract="0.28812556"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1192"
                           xFract="0.25109005"
                           y3="6.3397"
                           yFract="0.75114929"
                           z3="6.25515"
                           zFract="0.2815099"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34297"
                           xFract="0.75153673"
                           y3="4.1946"
                           yFract="0.49699052"
                           z3="8.5219"
                           zFract="0.38352385"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18232"
                           xFract="0.49553555"
                           y3="4.2370"
                           yFract="0.50201422"
                           z3="6.43495"
                           zFract="0.28960171"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02851"
                           xFract="0.00337796"
                           y3="4.2223"
                           yFract="0.50027251"
                           z3="6.43767"
                           zFract="0.28972412"/>
                     <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="-0.0007"
                           xFract="-0.00008294"
                           y3="2.0597"
                           yFract="0.24404028"
                           z3="6.2697"
                           zFract="0.28216472"/>
                     <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="2.07051"
                           xFract="0.24532109"
                           y3="-0.00583"
                           yFract="-0.00069076"
                           z3="6.24127"
                           zFract="0.28088524"/>
                     <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="0.0276"
                           xFract="0.00327014"
                           y3="0.17332"
                           yFract="0.02053555"
                           z3="4.14718"
                           zFract="0.18664176"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05759"
                           xFract="0.00682346"
                           y3="-0.00797"
                           yFract="-0.00094431"
                           z3="8.74981"
                           zFract="0.39378083"/>
                     <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="2.13438"
                           xFract="0.25288863"
                           y3="2.12289"
                           yFract="0.25152725"
                           z3="4.20092"
                           zFract="0.18906031"/>
                     <atom elementType="O"
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                           x3="2.0821"
                           xFract="0.24669431"
                           y3="2.06155"
                           yFract="0.24425948"
                           z3="8.44651"
                           zFract="0.38013096"/>
                     <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"/>
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                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.58">
                  <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="2.06096"
                           xFract="0.24418957"
                           y3="6.3419"
                           yFract="0.75140995"
                           z3="9.97717"
                           zFract="0.44901755"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09767"
                           xFract="0.2485391"
                           y3="0.01908"
                           yFract="0.00226066"
                           z3="4.21027"
                           zFract="0.1894811"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.06191"
                           xFract="-0.00733531"
                           y3="6.41346"
                           yFract="0.75988863"
                           z3="8.50801"
                           zFract="0.38289874"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00144"
                           xFract="-0.00017062"
                           y3="2.11589"
                           yFract="0.25069787"
                           z3="4.22157"
                           zFract="0.18998965"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23264"
                           xFract="0.50149763"
                           y3="2.12953"
                           yFract="0.25231398"
                           z3="4.21654"
                           zFract="0.18976328"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00479"
                           xFract="-0.00056754"
                           y3="2.03516"
                           yFract="0.2411327"
                           z3="8.4759"
                           zFract="0.38145365"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21768"
                           xFract="0.49972512"
                           y3="2.08793"
                           yFract="0.24738507"
                           z3="8.48396"
                           zFract="0.38181638"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34421"
                           xFract="0.75168365"
                           y3="4.20202"
                           yFract="0.49786967"
                           z3="4.24469"
                           zFract="0.19103015"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32473"
                           xFract="0.74937559"
                           y3="2.07165"
                           yFract="0.24545616"
                           z3="6.37077"
                           zFract="0.28671332"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20631"
                           xFract="0.49837796"
                           y3="-0.01002"
                           yFract="-0.0011872"
                           z3="6.3699"
                           zFract="0.28667417"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37123"
                           xFract="0.75488507"
                           y3="0.02669"
                           yFract="0.00316232"
                           z3="4.20249"
                           zFract="0.18913096"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21336"
                           xFract="0.49921327"
                           y3="6.32904"
                           yFract="0.74988626"
                           z3="4.19563"
                           zFract="0.18882223"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1069"
                           xFract="0.2496327"
                           y3="2.09141"
                           yFract="0.24779739"
                           z3="6.32512"
                           zFract="0.28465887"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09542"
                           xFract="0.24827251"
                           y3="4.20706"
                           yFract="0.49846682"
                           z3="4.19298"
                           zFract="0.18870297"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0043"
                           xFract="-0.00050948"
                           y3="6.34783"
                           yFract="0.75211256"
                           z3="4.23088"
                           zFract="0.19040864"/>
                     <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="2.11416"
                           xFract="0.25049289"
                           y3="0.08155"
                           yFract="0.00966232"
                           z3="8.70188"
                           zFract="0.39162376"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32692"
                           xFract="0.74963507"
                           y3="0.02115"
                           yFract="0.00250592"
                           z3="8.66722"
                           zFract="0.39006391"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.28765"
                           xFract="0.5080154"
                           y3="6.36268"
                           yFract="0.75387204"
                           z3="8.66623"
                           zFract="0.39001935"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00015"
                           xFract="0.00001777"
                           y3="0.0057"
                           yFract="0.00067536"
                           z3="6.42754"
                           zFract="0.28926823"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10905"
                           xFract="0.24988744"
                           y3="4.10928"
                           yFract="0.48688152"
                           z3="8.6619"
                           zFract="0.38982448"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28942"
                           xFract="0.74519194"
                           y3="6.38051"
                           yFract="0.7559846"
                           z3="6.40298"
                           zFract="0.28816292"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11966"
                           xFract="0.25114455"
                           y3="6.34007"
                           yFract="0.75119313"
                           z3="6.25478"
                           zFract="0.28149325"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34301"
                           xFract="0.75154147"
                           y3="4.19455"
                           yFract="0.4969846"
                           z3="8.52245"
                           zFract="0.3835486"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18199"
                           xFract="0.49549645"
                           y3="4.23753"
                           yFract="0.50207701"
                           z3="6.43561"
                           zFract="0.28963141"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02856"
                           xFract="0.00338389"
                           y3="4.22304"
                           yFract="0.50036019"
                           z3="6.4389"
                           zFract="0.28977948"/>
                     <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="-0.00069"
                           xFract="-0.00008175"
                           y3="2.05974"
                           yFract="0.24404502"
                           z3="6.27208"
                           zFract="0.28227183"/>
                     <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="2.0706"
                           xFract="0.24533175"
                           y3="-0.00535"
                           yFract="-0.00063389"
                           z3="6.24169"
                           zFract="0.28090414"/>
                     <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="0.02757"
                           xFract="0.00326659"
                           y3="0.17552"
                           yFract="0.02079621"
                           z3="4.14746"
                           zFract="0.18665437"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05762"
                           xFract="0.00682701"
                           y3="-0.00842"
                           yFract="-0.00099763"
                           z3="8.75366"
                           zFract="0.3939541"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.13372"
                           xFract="0.25281043"
                           y3="2.12315"
                           yFract="0.25155806"
                           z3="4.2014"
                           zFract="0.18908191"/>
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                           xFract="0.24673104"
                           y3="2.06187"
                           yFract="0.24429739"
                           z3="8.44777"
                           zFract="0.38018767"/>
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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="0.49898697"
                           y3="2.07674"
                           yFract="0.24605924"
                           z3="6.3444"
                           zFract="0.28552655"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.01571"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           yFract="0.00638744"
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                           zFract="0.38249775"/>
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                           xFract="0.74930806"
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                           yFract="0.25167536"
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                           xFract="0.75212322"
                           y3="2.0722"
                           yFract="0.24552133"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00625"
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                           yFract="0.7569609"
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                           zFract="0.2899757"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.08789"
                           xFract="0.24738033"
                           y3="4.22503"
                           yFract="0.50059597"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           xFract="0.2500"
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                           yFract="0.7500"
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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.59">
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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="0.24432701"
                           y3="6.34241"
                           yFract="0.75147038"
                           z3="9.97689"
                           zFract="0.44900495"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           y3="0.01916"
                           yFract="0.00227014"
                           z3="4.21076"
                           zFract="0.18950315"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="-0.00732701"
                           y3="6.41363"
                           yFract="0.75990877"
                           z3="8.5092"
                           zFract="0.3829523"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.11174"
                           yFract="0.25020616"
                           z3="4.22246"
                           zFract="0.1900297"/>
                     <atom elementType="Ni"
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                           x3="4.23276"
                           xFract="0.50151185"
                           y3="2.12957"
                           yFract="0.25231872"
                           z3="4.21665"
                           zFract="0.18976823"/>
                     <atom elementType="Ni"
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                           xFract="-0.00057583"
                           y3="2.03455"
                           yFract="0.24106043"
                           z3="8.47578"
                           zFract="0.38144824"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21736"
                           xFract="0.4996872"
                           y3="2.08753"
                           yFract="0.24733768"
                           z3="8.48461"
                           zFract="0.38184563"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34371"
                           xFract="0.75162441"
                           y3="4.20198"
                           yFract="0.49786493"
                           z3="4.24517"
                           zFract="0.19105176"/>
                     <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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                           xFract="0.7493673"
                           y3="2.07144"
                           yFract="0.24543128"
                           z3="6.37159"
                           zFract="0.28675023"/>
                     <atom elementType="Mg"
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                           x3="4.20612"
                           xFract="0.49835545"
                           y3="-0.01022"
                           yFract="-0.0012109"
                           z3="6.37072"
                           zFract="0.28671107"/>
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                           x3="6.37162"
                           xFract="0.75493128"
                           y3="0.0267"
                           yFract="0.00316351"
                           z3="4.2026"
                           zFract="0.18913591"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.21329"
                           xFract="0.49920498"
                           y3="6.32884"
                           yFract="0.74986256"
                           z3="4.19591"
                           zFract="0.18883483"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.10699"
                           xFract="0.24964336"
                           y3="2.09116"
                           yFract="0.24776777"
                           z3="6.32598"
                           zFract="0.28469757"/>
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                           xFract="0.24832227"
                           y3="4.20744"
                           yFract="0.49851185"
                           z3="4.1932"
                           zFract="0.18871287"/>
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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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                           y3="6.34793"
                           yFract="0.75212441"
                           z3="4.23078"
                           zFract="0.19040414"/>
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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="0.25048341"
                           y3="0.0820"
                           yFract="0.00971564"
                           z3="8.70342"
                           zFract="0.39169307"/>
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                           x3="6.32685"
                           xFract="0.74962678"
                           y3="0.0210"
                           yFract="0.00248815"
                           z3="8.66896"
                           zFract="0.39014221"/>
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                           x3="4.2878"
                           xFract="0.50803318"
                           y3="6.36284"
                           yFract="0.753891"
                           z3="8.6676"
                           zFract="0.39008101"/>
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                           id="a28"
                           x3="0.00021"
                           xFract="0.00002488"
                           y3="0.0062"
                           yFract="0.0007346"
                           z3="6.42769"
                           zFract="0.28927498"/>
                     <atom elementType="Cu"
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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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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24985664"
                           y3="4.10946"
                           yFract="0.48690284"
                           z3="8.66329"
                           zFract="0.38988704"/>
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                           x3="6.28907"
                           xFract="0.74515047"
                           y3="6.38065"
                           yFract="0.75600118"
                           z3="6.40371"
                           zFract="0.28819577"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="2.12022"
                           xFract="0.2512109"
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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a44" 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.61">
                  <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="2.06293"
                           xFract="0.24442299"
                           y3="6.34272"
                           yFract="0.75150711"
                           z3="9.97829"
                           zFract="0.44906796"/>
                     <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="a3"
                           x3="2.09714"
                           xFract="0.2484763"
                           y3="0.01928"
                           yFract="0.00228436"
                           z3="4.21108"
                           zFract="0.18951755"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.06176"
                           xFract="-0.00731754"
                           y3="6.41377"
                           yFract="0.75992536"
                           z3="8.51016"
                           zFract="0.3829955"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00182"
                           xFract="-0.00021564"
                           y3="2.11049"
                           yFract="0.25005806"
                           z3="4.22317"
                           zFract="0.19006166"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23281"
                           xFract="0.50151777"
                           y3="2.12956"
                           yFract="0.25231754"
                           z3="4.21679"
                           zFract="0.18977453"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00493"
                           xFract="-0.00058412"
                           y3="2.03404"
                           yFract="0.2410"
                           z3="8.47575"
                           zFract="0.38144689"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21711"
                           xFract="0.49965758"
                           y3="2.08725"
                           yFract="0.2473045"
                           z3="8.48509"
                           zFract="0.38186724"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34352"
                           xFract="0.7516019"
                           y3="4.20189"
                           yFract="0.49785427"
                           z3="4.24555"
                           zFract="0.19106886"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32453"
                           xFract="0.7493519"
                           y3="2.07134"
                           yFract="0.24541943"
                           z3="6.37219"
                           zFract="0.28677723"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20597"
                           xFract="0.49833768"
                           y3="-0.01031"
                           yFract="-0.00122156"
                           z3="6.37136"
                           zFract="0.28673987"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37174"
                           xFract="0.7549455"
                           y3="0.02672"
                           yFract="0.00316588"
                           z3="4.20265"
                           zFract="0.18913816"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21326"
                           xFract="0.49920142"
                           y3="6.32874"
                           yFract="0.74985071"
                           z3="4.19611"
                           zFract="0.18884383"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10708"
                           xFract="0.24965403"
                           y3="2.09106"
                           yFract="0.24775592"
                           z3="6.32661"
                           zFract="0.28472592"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09597"
                           xFract="0.24833768"
                           y3="4.20766"
                           yFract="0.49853791"
                           z3="4.19333"
                           zFract="0.18871872"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0045"
                           xFract="-0.00053318"
                           y3="6.3479"
                           yFract="0.75212085"
                           z3="4.23077"
                           zFract="0.19040369"/>
                     <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="2.1140"
                           xFract="0.25047393"
                           y3="0.08233"
                           yFract="0.00975474"
                           z3="8.70465"
                           zFract="0.39174842"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3268"
                           xFract="0.74962085"
                           y3="0.02091"
                           yFract="0.00247749"
                           z3="8.67032"
                           zFract="0.39020342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.28791"
                           xFract="0.50804621"
                           y3="6.36295"
                           yFract="0.75390403"
                           z3="8.6687"
                           zFract="0.39013051"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00025"
                           xFract="0.00002962"
                           y3="0.00651"
                           yFract="0.00077133"
                           z3="6.42794"
                           zFract="0.28928623"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10859"
                           xFract="0.24983294"
                           y3="4.1096"
                           yFract="0.48691943"
                           z3="8.66435"
                           zFract="0.38993474"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28887"
                           xFract="0.74512678"
                           y3="6.38069"
                           yFract="0.75600592"
                           z3="6.40431"
                           zFract="0.28822277"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12058"
                           xFract="0.25125355"
                           y3="6.3405"
                           yFract="0.75124408"
                           z3="6.25454"
                           zFract="0.28148245"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34312"
                           xFract="0.7515545"
                           y3="4.19448"
                           yFract="0.4969763"
                           z3="8.52325"
                           zFract="0.38358461"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18148"
                           xFract="0.49543602"
                           y3="4.23829"
                           yFract="0.50216706"
                           z3="6.43664"
                           zFract="0.28967777"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02851"
                           xFract="0.00337796"
                           y3="4.2240"
                           yFract="0.50047393"
                           z3="6.44057"
                           zFract="0.28985464"/>
                     <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="-0.00058"
                           xFract="-0.00006872"
                           y3="2.05925"
                           yFract="0.24398697"
                           z3="6.27591"
                           zFract="0.28244419"/>
                     <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="2.07049"
                           xFract="0.24531872"
                           y3="-0.00466"
                           yFract="-0.00055213"
                           z3="6.24236"
                           zFract="0.28093429"/>
                     <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="0.02784"
                           xFract="0.00329858"
                           y3="0.17827"
                           yFract="0.02112204"
                           z3="4.14787"
                           zFract="0.18667282"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05778"
                           xFract="0.00684597"
                           y3="-0.00905"
                           yFract="-0.00107227"
                           z3="8.7596"
                           zFract="0.39422142"/>
                     <atom elementType="O"
                           id="a49"
                           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="2.13262"
                           xFract="0.25268009"
                           y3="2.12292"
                           yFract="0.25153081"
                           z3="4.2019"
                           zFract="0.18910441"/>
                     <atom elementType="O"
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                           x3="2.08279"
                           xFract="0.24677607"
                           y3="2.0621"
                           yFract="0.24432464"
                           z3="8.44984"
                           zFract="0.38028083"/>
                     <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"/>
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                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.63">
                  <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="2.0690"
                           xFract="0.24514218"
                           y3="6.34496"
                           yFract="0.75177251"
                           z3="9.99126"
                           zFract="0.44965167"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09637"
                           xFract="0.24838507"
                           y3="0.0203"
                           yFract="0.00240521"
                           z3="4.21344"
                           zFract="0.18962376"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.06111"
                           xFract="-0.00724052"
                           y3="6.41491"
                           yFract="0.76006043"
                           z3="8.51756"
                           zFract="0.38332853"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0027"
                           xFract="-0.00031991"
                           y3="2.10371"
                           yFract="0.24925474"
                           z3="4.22858"
                           zFract="0.19030513"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23313"
                           xFract="0.50155569"
                           y3="2.12945"
                           yFract="0.2523045"
                           z3="4.21796"
                           zFract="0.18982718"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00554"
                           xFract="-0.0006564"
                           y3="2.03014"
                           yFract="0.24053791"
                           z3="8.4756"
                           zFract="0.38144014"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21522"
                           xFract="0.49943365"
                           y3="2.0852"
                           yFract="0.24706161"
                           z3="8.48872"
                           zFract="0.3820306"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34233"
                           xFract="0.7514609"
                           y3="4.20106"
                           yFract="0.49775592"
                           z3="4.24844"
                           zFract="0.19119892"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3234"
                           xFract="0.74921801"
                           y3="2.07064"
                           yFract="0.24533649"
                           z3="6.37669"
                           zFract="0.28697975"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20484"
                           xFract="0.49820379"
                           y3="-0.01083"
                           yFract="-0.00128318"
                           z3="6.37619"
                           zFract="0.28695725"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37248"
                           xFract="0.75503318"
                           y3="0.02684"
                           yFract="0.00318009"
                           z3="4.20297"
                           zFract="0.18915257"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21304"
                           xFract="0.49917536"
                           y3="6.32802"
                           yFract="0.7497654"
                           z3="4.19758"
                           zFract="0.18890999"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10787"
                           xFract="0.24974763"
                           y3="2.09047"
                           yFract="0.24768602"
                           z3="6.3313"
                           zFract="0.28493699"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09673"
                           xFract="0.24842773"
                           y3="4.20919"
                           yFract="0.49871919"
                           z3="4.19423"
                           zFract="0.18875923"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00496"
                           xFract="-0.00058768"
                           y3="6.3475"
                           yFract="0.75207346"
                           z3="4.23078"
                           zFract="0.19040414"/>
                     <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="2.11343"
                           xFract="0.2504064"
                           y3="0.08485"
                           yFract="0.01005332"
                           z3="8.7141"
                           zFract="0.39217372"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32644"
                           xFract="0.7495782"
                           y3="0.02018"
                           yFract="0.002391"
                           z3="8.68069"
                           zFract="0.39067012"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.28872"
                           xFract="0.50814218"
                           y3="6.36376"
                           yFract="0.7540"
                           z3="8.67717"
                           zFract="0.3905117"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00055"
                           xFract="0.00006517"
                           y3="0.00874"
                           yFract="0.00103555"
                           z3="6.43004"
                           zFract="0.28938074"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1071"
                           xFract="0.2496564"
                           y3="4.11067"
                           yFract="0.48704621"
                           z3="8.67238"
                           zFract="0.39029613"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28737"
                           xFract="0.74494905"
                           y3="6.3809"
                           yFract="0.75603081"
                           z3="6.40892"
                           zFract="0.28843024"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12321"
                           xFract="0.25156517"
                           y3="6.34171"
                           yFract="0.75138744"
                           z3="6.25434"
                           zFract="0.28147345"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34347"
                           xFract="0.75159597"
                           y3="4.19421"
                           yFract="0.49694431"
                           z3="8.52598"
                           zFract="0.38370747"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.17969"
                           xFract="0.49522393"
                           y3="4.24047"
                           yFract="0.50242536"
                           z3="6.44045"
                           zFract="0.28984923"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02837"
                           xFract="0.00336137"
                           y3="4.22704"
                           yFract="0.50083412"
                           z3="6.4454"
                           zFract="0.29007201"/>
                     <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="-0.00027"
                           xFract="-0.00003199"
                           y3="2.05655"
                           yFract="0.24366706"
                           z3="6.28902"
                           zFract="0.2830342"/>
                     <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="2.06986"
                           xFract="0.24524408"
                           y3="-0.00258"
                           yFract="-0.00030569"
                           z3="6.24477"
                           zFract="0.28104275"/>
                     <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="0.02888"
                           xFract="0.0034218"
                           y3="0.18322"
                           yFract="0.02170853"
                           z3="4.14887"
                           zFract="0.18671782"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05852"
                           xFract="0.00693365"
                           y3="-0.01105"
                           yFract="-0.00130924"
                           z3="8.77973"
                           zFract="0.39512736"/>
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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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                           id="a50"
                           x3="2.12893"
                           xFract="0.25224289"
                           y3="2.12108"
                           yFract="0.2513128"
                           z3="4.2033"
                           zFract="0.18916742"/>
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                           xFract="0.24690877"
                           y3="2.06256"
                           yFract="0.24437915"
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                           zFract="0.38059316"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49884953"
                           y3="2.07582"
                           yFract="0.24595024"
                           z3="6.34582"
                           zFract="0.28559046"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.00667536"
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                           yFract="0.2500"
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                           xFract="0.74995972"
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                           yFract="0.25182464"
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                           xFract="0.75169194"
                           y3="2.0724"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00619668"
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                           yFract="0.75738863"
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                           zFract="0.290491"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08743"
                           xFract="0.24732583"
                           y3="4.22693"
                           yFract="0.50082109"
                           z3="6.25102"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           xFract="0.2500"
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                     <atom elementType="O"
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                           x3="2.04482"
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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.64">
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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="0.24524763"
                           y3="6.3453"
                           yFract="0.7518128"
                           z3="9.99304"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           y3="0.0204"
                           yFract="0.00241706"
                           z3="4.21365"
                           zFract="0.18963321"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00722749"
                           y3="6.41515"
                           yFract="0.76008886"
                           z3="8.51859"
                           zFract="0.38337489"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00031754"
                           y3="2.10485"
                           yFract="0.24938981"
                           z3="4.22926"
                           zFract="0.19033573"/>
                     <atom elementType="Ni"
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                           x3="4.23309"
                           xFract="0.50155095"
                           y3="2.12936"
                           yFract="0.25229384"
                           z3="4.21819"
                           zFract="0.18983753"/>
                     <atom elementType="Ni"
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                           x3="-0.00565"
                           xFract="-0.00066943"
                           y3="2.02952"
                           yFract="0.24046445"
                           z3="8.47569"
                           zFract="0.38144419"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21503"
                           xFract="0.49941114"
                           y3="2.08509"
                           yFract="0.24704858"
                           z3="8.48925"
                           zFract="0.38205446"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34242"
                           xFract="0.75147156"
                           y3="4.20098"
                           yFract="0.49774645"
                           z3="4.2488"
                           zFract="0.19121512"/>
                     <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"/>
                     <atom elementType="Mg"
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                           xFract="0.74918957"
                           y3="2.07055"
                           yFract="0.24532583"
                           z3="6.37737"
                           zFract="0.28701035"/>
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                           x3="4.20473"
                           xFract="0.49819076"
                           y3="-0.01085"
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                           z3="6.3768"
                           zFract="0.2869847"/>
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                           x3="6.3724"
                           xFract="0.7550237"
                           y3="0.02678"
                           yFract="0.00317299"
                           z3="4.20319"
                           zFract="0.18916247"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21307"
                           xFract="0.49917891"
                           y3="6.32802"
                           yFract="0.7497654"
                           z3="4.19768"
                           zFract="0.18891449"/>
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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="2.1080"
                           xFract="0.24976303"
                           y3="2.09056"
                           yFract="0.24769668"
                           z3="6.3319"
                           zFract="0.284964"/>
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                           xFract="0.24841114"
                           y3="4.20918"
                           yFract="0.49871801"
                           z3="4.19435"
                           zFract="0.18876463"/>
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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="-0.00059716"
                           y3="6.34736"
                           yFract="0.75205687"
                           z3="4.2309"
                           zFract="0.19040954"/>
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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="0.25039455"
                           y3="0.08502"
                           yFract="0.01007346"
                           z3="8.7155"
                           zFract="0.39223672"/>
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                           xFract="0.7495782"
                           y3="0.02011"
                           yFract="0.0023827"
                           z3="8.68213"
                           zFract="0.39073492"/>
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                           x3="4.2888"
                           xFract="0.50815166"
                           y3="6.36384"
                           yFract="0.75400948"
                           z3="8.67845"
                           zFract="0.39056931"/>
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                           id="a28"
                           x3="0.00056"
                           xFract="0.00006635"
                           y3="0.00868"
                           yFract="0.00102844"
                           z3="6.4305"
                           zFract="0.28940144"/>
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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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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24963981"
                           y3="4.11085"
                           yFract="0.48706754"
                           z3="8.67348"
                           zFract="0.39034563"/>
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                           x3="6.28731"
                           xFract="0.74494194"
                           y3="6.38092"
                           yFract="0.75603318"
                           z3="6.40958"
                           zFract="0.28845995"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="2.12318"
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                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
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                     <bond atomRefs2="a40 a44" 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.66">
                  <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="2.07793"
                           xFract="0.24620024"
                           y3="6.34835"
                           yFract="0.75217417"
                           z3="10.00905"
                           zFract="0.4504523"/>
                     <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="a3"
                           x3="2.0967"
                           xFract="0.24842417"
                           y3="0.0213"
                           yFract="0.0025237"
                           z3="4.21553"
                           zFract="0.18971782"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.0600"
                           xFract="-0.007109"
                           y3="6.41729"
                           yFract="0.76034242"
                           z3="8.52784"
                           zFract="0.38379118"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00251"
                           xFract="-0.00029739"
                           y3="2.11511"
                           yFract="0.25060545"
                           z3="4.23536"
                           zFract="0.19061026"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23276"
                           xFract="0.50151185"
                           y3="2.12846"
                           yFract="0.2521872"
                           z3="4.22022"
                           zFract="0.18992889"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00657"
                           xFract="-0.00077844"
                           y3="2.02395"
                           yFract="0.2398045"
                           z3="8.47651"
                           zFract="0.3814811"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21333"
                           xFract="0.49920972"
                           y3="2.08411"
                           yFract="0.24693246"
                           z3="8.49398"
                           zFract="0.38226733"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34317"
                           xFract="0.75156043"
                           y3="4.20025"
                           yFract="0.49765995"
                           z3="4.25203"
                           zFract="0.19136049"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.32099"
                           xFract="0.74893246"
                           y3="2.06975"
                           yFract="0.24523104"
                           z3="6.38348"
                           zFract="0.28728533"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20374"
                           xFract="0.49807346"
                           y3="-0.01104"
                           yFract="-0.00130806"
                           z3="6.38229"
                           zFract="0.28723177"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37171"
                           xFract="0.75494194"
                           y3="0.02626"
                           yFract="0.00311137"
                           z3="4.20522"
                           zFract="0.18925383"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21334"
                           xFract="0.4992109"
                           y3="6.3280"
                           yFract="0.74976303"
                           z3="4.19852"
                           zFract="0.1889523"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10921"
                           xFract="0.2499064"
                           y3="2.0914"
                           yFract="0.24779621"
                           z3="6.3373"
                           zFract="0.28520702"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09533"
                           xFract="0.24826185"
                           y3="4.20909"
                           yFract="0.49870735"
                           z3="4.19548"
                           zFract="0.18881548"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00572"
                           xFract="-0.00067773"
                           y3="6.34608"
                           yFract="0.75190521"
                           z3="4.23196"
                           zFract="0.19045725"/>
                     <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="2.1124"
                           xFract="0.25028436"
                           y3="0.08651"
                           yFract="0.01025"
                           z3="8.72808"
                           zFract="0.39280288"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32648"
                           xFract="0.74958294"
                           y3="0.01948"
                           yFract="0.00230806"
                           z3="8.69506"
                           zFract="0.39131683"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.28953"
                           xFract="0.50823815"
                           y3="6.36461"
                           yFract="0.75410071"
                           z3="8.68997"
                           zFract="0.39108776"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00067"
                           xFract="0.00007938"
                           y3="0.00821"
                           yFract="0.00097275"
                           z3="6.4346"
                           zFract="0.28958596"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10563"
                           xFract="0.24948223"
                           y3="4.11248"
                           yFract="0.48726066"
                           z3="8.68343"
                           zFract="0.39079343"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28676"
                           xFract="0.74487678"
                           y3="6.38115"
                           yFract="0.75606043"
                           z3="6.41549"
                           zFract="0.28872592"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12292"
                           xFract="0.25153081"
                           y3="6.34353"
                           yFract="0.75160308"
                           z3="6.25539"
                           zFract="0.2815207"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34368"
                           xFract="0.75162085"
                           y3="4.19371"
                           yFract="0.49688507"
                           z3="8.53075"
                           zFract="0.38392214"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.17722"
                           xFract="0.49493128"
                           y3="4.2419"
                           yFract="0.50259479"
                           z3="6.4471"
                           zFract="0.29014851"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02924"
                           xFract="0.00346445"
                           y3="4.23147"
                           yFract="0.501359"
                           z3="6.45074"
                           zFract="0.29031233"/>
                     <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="-0.00047"
                           xFract="-0.00005569"
                           y3="2.05256"
                           yFract="0.24319431"
                           z3="6.30794"
                           zFract="0.28388569"/>
                     <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="2.06888"
                           xFract="0.24512796"
                           y3="-0.0010"
                           yFract="-0.00011848"
                           z3="6.24886"
                           zFract="0.28122682"/>
                     <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="0.02903"
                           xFract="0.00343957"
                           y3="0.18026"
                           yFract="0.02135782"
                           z3="4.14933"
                           zFract="0.18673852"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05969"
                           xFract="0.00707227"
                           y3="-0.01336"
                           yFract="-0.00158294"
                           z3="8.80698"
                           zFract="0.39635374"/>
                     <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="2.12384"
                           xFract="0.25163981"
                           y3="2.11908"
                           yFract="0.25107583"
                           z3="4.20584"
                           zFract="0.18928173"/>
                     <atom elementType="O"
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                           x3="2.08484"
                           xFract="0.24701896"
                           y3="2.06356"
                           yFract="0.24449763"
                           z3="8.46598"
                           zFract="0.3810072"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
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                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.68">
                  <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="2.08249"
                           xFract="0.24674052"
                           y3="6.35008"
                           yFract="0.75237915"
                           z3="10.01815"
                           zFract="0.45086184"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09686"
                           xFract="0.24844313"
                           y3="0.02181"
                           yFract="0.00258412"
                           z3="4.21661"
                           zFract="0.18976643"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.05944"
                           xFract="-0.00704265"
                           y3="6.41851"
                           yFract="0.76048697"
                           z3="8.5331"
                           zFract="0.3840279"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00241"
                           xFract="-0.00028555"
                           y3="2.12095"
                           yFract="0.25129739"
                           z3="4.23883"
                           zFract="0.19076643"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23258"
                           xFract="0.50149052"
                           y3="2.12796"
                           yFract="0.25212796"
                           z3="4.22138"
                           zFract="0.1899811"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00709"
                           xFract="-0.00084005"
                           y3="2.02079"
                           yFract="0.23943009"
                           z3="8.47697"
                           zFract="0.3815018"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21237"
                           xFract="0.49909597"
                           y3="2.08355"
                           yFract="0.24686611"
                           z3="8.49666"
                           zFract="0.38238794"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3436"
                           xFract="0.75161137"
                           y3="4.19984"
                           yFract="0.49761137"
                           z3="4.25388"
                           zFract="0.19144374"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31976"
                           xFract="0.74878673"
                           y3="2.06929"
                           yFract="0.24517654"
                           z3="6.38696"
                           zFract="0.28744194"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20318"
                           xFract="0.49800711"
                           y3="-0.01114"
                           yFract="-0.00131991"
                           z3="6.38541"
                           zFract="0.28737219"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37132"
                           xFract="0.75489573"
                           y3="0.02596"
                           yFract="0.00307583"
                           z3="4.20637"
                           zFract="0.18930558"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21349"
                           xFract="0.49922867"
                           y3="6.32798"
                           yFract="0.74976066"
                           z3="4.19901"
                           zFract="0.18897435"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10989"
                           xFract="0.24998697"
                           y3="2.09188"
                           yFract="0.24785308"
                           z3="6.34038"
                           zFract="0.28534563"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09462"
                           xFract="0.24817773"
                           y3="4.20904"
                           yFract="0.49870142"
                           z3="4.19611"
                           zFract="0.18884383"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00611"
                           xFract="-0.00072393"
                           y3="6.34535"
                           yFract="0.75181872"
                           z3="4.23257"
                           zFract="0.1904847"/>
                     <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="2.11187"
                           xFract="0.25022156"
                           y3="0.08736"
                           yFract="0.01035071"
                           z3="8.73523"
                           zFract="0.39312466"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32651"
                           xFract="0.74958649"
                           y3="0.01913"
                           yFract="0.00226659"
                           z3="8.7024"
                           zFract="0.39164716"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.28995"
                           xFract="0.50828791"
                           y3="6.36504"
                           yFract="0.75415166"
                           z3="8.69652"
                           zFract="0.39138254"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00074"
                           xFract="0.00008768"
                           y3="0.00794"
                           yFract="0.00094076"
                           z3="6.43693"
                           zFract="0.28969082"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10488"
                           xFract="0.24939336"
                           y3="4.11341"
                           yFract="0.48737085"
                           z3="8.68908"
                           zFract="0.3910477"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28645"
                           xFract="0.74484005"
                           y3="6.38129"
                           yFract="0.75607701"
                           z3="6.41885"
                           zFract="0.28887714"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12277"
                           xFract="0.25151303"
                           y3="6.34447"
                           yFract="0.75171445"
                           z3="6.25592"
                           zFract="0.28154455"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34379"
                           xFract="0.75163389"
                           y3="4.19346"
                           yFract="0.49685545"
                           z3="8.53319"
                           zFract="0.38403195"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.17596"
                           xFract="0.49478199"
                           y3="4.24263"
                           yFract="0.50268128"
                           z3="6.4505"
                           zFract="0.29030153"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02969"
                           xFract="0.00351777"
                           y3="4.23373"
                           yFract="0.50162678"
                           z3="6.45348"
                           zFract="0.29043564"/>
                     <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="-0.00057"
                           xFract="-0.00006754"
                           y3="2.05052"
                           yFract="0.24295261"
                           z3="6.31761"
                           zFract="0.28432088"/>
                     <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="2.06838"
                           xFract="0.24506872"
                           y3="-0.00019"
                           yFract="-0.00002251"
                           z3="6.25095"
                           zFract="0.28132088"/>
                     <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="0.0291"
                           xFract="0.00344787"
                           y3="0.17875"
                           yFract="0.02117891"
                           z3="4.14957"
                           zFract="0.18674932"/>
                     <atom elementType="O"
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                           xFract="0.00714336"
                           y3="-0.01454"
                           yFract="-0.00172275"
                           z3="8.82092"
                           zFract="0.3969811"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25133175"
                           y3="2.11805"
                           yFract="0.25095379"
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                           zFract="0.18934068"/>
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                           xFract="0.24707583"
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                           yFract="0.24455924"
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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="0.4987737"
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                           yFract="0.24591232"
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                           zFract="0.28573942"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.75106043"
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                           yFract="0.24568602"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00628555"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24733531"
                           y3="4.22826"
                           yFract="0.50097867"
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                           xFract="0.0000"
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                           xFract="0.2500"
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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.69">
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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="0.24713626"
                           y3="6.3514"
                           yFract="0.75253555"
                           z3="10.02098"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.24841825"
                           y3="0.02163"
                           yFract="0.0025628"
                           z3="4.21694"
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                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.76063033"
                           z3="8.53667"
                           zFract="0.38418857"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
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                           xFract="-0.00024052"
                           y3="2.1206"
                           yFract="0.25125592"
                           z3="4.23991"
                           zFract="0.19081503"/>
                     <atom elementType="Ni"
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                           x3="4.2323"
                           xFract="0.50145735"
                           y3="2.12757"
                           yFract="0.25208175"
                           z3="4.22243"
                           zFract="0.19002835"/>
                     <atom elementType="Ni"
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                           xFract="-0.0008827"
                           y3="2.01841"
                           yFract="0.2391481"
                           z3="8.47798"
                           zFract="0.38154725"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21224"
                           xFract="0.49908057"
                           y3="2.08413"
                           yFract="0.24693483"
                           z3="8.49864"
                           zFract="0.38247705"/>
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                           x3="6.34379"
                           xFract="0.75163389"
                           y3="4.20007"
                           yFract="0.49763863"
                           z3="4.25479"
                           zFract="0.1914847"/>
                     <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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                           y3="2.06888"
                           yFract="0.24512796"
                           z3="6.3894"
                           zFract="0.28755176"/>
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                           x3="4.20303"
                           xFract="0.49798934"
                           y3="-0.01135"
                           yFract="-0.00134479"
                           z3="6.38706"
                           zFract="0.28744644"/>
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                           x3="6.37141"
                           xFract="0.7549064"
                           y3="0.02555"
                           yFract="0.00302725"
                           z3="4.20815"
                           zFract="0.18938569"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.21383"
                           xFract="0.49926896"
                           y3="6.3281"
                           yFract="0.74977488"
                           z3="4.19921"
                           zFract="0.18898335"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25001303"
                           y3="2.09258"
                           yFract="0.24793602"
                           z3="6.34223"
                           zFract="0.28542889"/>
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                           xFract="0.2481327"
                           y3="4.20836"
                           yFract="0.49862085"
                           z3="4.19658"
                           zFract="0.18886499"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00636"
                           xFract="-0.00075355"
                           y3="6.34554"
                           yFract="0.75184123"
                           z3="4.2334"
                           zFract="0.19052205"/>
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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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                           y3="0.08686"
                           yFract="0.01029147"
                           z3="8.7400"
                           zFract="0.39333933"/>
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                           x3="6.32677"
                           xFract="0.7496173"
                           y3="0.01906"
                           yFract="0.00225829"
                           z3="8.70657"
                           zFract="0.39183483"/>
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                           xFract="0.50829739"
                           y3="6.36518"
                           yFract="0.75416825"
                           z3="8.70091"
                           zFract="0.39158011"/>
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                           x3="0.00055"
                           xFract="0.00006517"
                           y3="0.00662"
                           yFract="0.00078436"
                           z3="6.43828"
                           zFract="0.28975158"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="0.24937441"
                           y3="4.11414"
                           yFract="0.48745735"
                           z3="8.69249"
                           zFract="0.39120117"/>
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                           x3="6.28667"
                           xFract="0.74486611"
                           y3="6.38167"
                           yFract="0.75612204"
                           z3="6.42101"
                           zFract="0.28897435"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" 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.71">
                  <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="2.08932"
                           xFract="0.24754976"
                           y3="6.35269"
                           yFract="0.75268839"
                           z3="10.02647"
                           zFract="0.45123627"/>
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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="a3"
                           x3="2.09634"
                           xFract="0.24838152"
                           y3="0.02127"
                           yFract="0.00252014"
                           z3="4.21727"
                           zFract="0.18979613"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.05922"
                           xFract="-0.00701659"
                           y3="6.42114"
                           yFract="0.76079858"
                           z3="8.54073"
                           zFract="0.38437129"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00161"
                           xFract="-0.00019076"
                           y3="2.11881"
                           yFract="0.25104384"
                           z3="4.24075"
                           zFract="0.19085284"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2320"
                           xFract="0.5014218"
                           y3="2.12716"
                           yFract="0.25203318"
                           z3="4.2237"
                           zFract="0.19008551"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00781"
                           xFract="-0.00092536"
                           y3="2.01569"
                           yFract="0.23882583"
                           z3="8.47931"
                           zFract="0.38160711"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21223"
                           xFract="0.49907938"
                           y3="2.08496"
                           yFract="0.24703318"
                           z3="8.50086"
                           zFract="0.38257696"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34396"
                           xFract="0.75165403"
                           y3="4.20045"
                           yFract="0.49768365"
                           z3="4.25575"
                           zFract="0.1915279"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31817"
                           xFract="0.74859834"
                           y3="2.06848"
                           yFract="0.24508057"
                           z3="6.39212"
                           zFract="0.28767417"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20289"
                           xFract="0.49797275"
                           y3="-0.01166"
                           yFract="-0.00138152"
                           z3="6.38879"
                           zFract="0.2875243"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37162"
                           xFract="0.75493128"
                           y3="0.02504"
                           yFract="0.00296682"
                           z3="4.21031"
                           zFract="0.1894829"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21426"
                           xFract="0.49931991"
                           y3="6.32821"
                           yFract="0.74978791"
                           z3="4.19951"
                           zFract="0.18899685"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11019"
                           xFract="0.25002251"
                           y3="2.09338"
                           yFract="0.24803081"
                           z3="6.34426"
                           zFract="0.28552025"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09388"
                           xFract="0.24809005"
                           y3="4.20753"
                           yFract="0.49852251"
                           z3="4.19716"
                           zFract="0.18889109"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00662"
                           xFract="-0.00078436"
                           y3="6.34597"
                           yFract="0.75189218"
                           z3="4.23441"
                           zFract="0.19056751"/>
                     <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="2.11173"
                           xFract="0.25020498"
                           y3="0.08605"
                           yFract="0.0101955"
                           z3="8.74527"
                           zFract="0.39357651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32712"
                           xFract="0.74965877"
                           y3="0.01905"
                           yFract="0.00225711"
                           z3="8.71093"
                           zFract="0.39203105"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.29005"
                           xFract="0.50829976"
                           y3="6.36529"
                           yFract="0.75418128"
                           z3="8.70576"
                           zFract="0.39179838"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0003"
                           xFract="0.00003555"
                           y3="0.00506"
                           yFract="0.00059953"
                           z3="6.43968"
                           zFract="0.28981458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="2.10463"
                           xFract="0.24936374"
                           y3="4.11496"
                           yFract="0.4875545"
                           z3="8.69616"
                           zFract="0.39136634"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28698"
                           xFract="0.74490284"
                           y3="6.38217"
                           yFract="0.75618128"
                           z3="6.42339"
                           zFract="0.28908146"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11925"
                           xFract="0.25109597"
                           y3="6.34615"
                           yFract="0.75191351"
                           z3="6.25802"
                           zFract="0.28163906"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34416"
                           xFract="0.75167773"
                           y3="4.19323"
                           yFract="0.4968282"
                           z3="8.53838"
                           zFract="0.38426553"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.17503"
                           xFract="0.4946718"
                           y3="4.24257"
                           yFract="0.50267417"
                           z3="6.45598"
                           zFract="0.29054815"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0313"
                           xFract="0.00370853"
                           y3="4.23675"
                           yFract="0.5019846"
                           z3="6.45819"
                           zFract="0.29064761"/>
                     <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="-0.00139"
                           xFract="-0.00016469"
                           y3="2.05013"
                           yFract="0.2429064"
                           z3="6.3301"
                           zFract="0.28488299"/>
                     <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="2.06879"
                           xFract="0.2451173"
                           y3="-0.00075"
                           yFract="-0.00008886"
                           z3="6.2541"
                           zFract="0.28146265"/>
                     <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="0.0279"
                           xFract="0.00330569"
                           y3="0.17833"
                           yFract="0.02112915"
                           z3="4.15003"
                           zFract="0.18677003"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06098"
                           xFract="0.00722512"
                           y3="-0.01583"
                           yFract="-0.00187559"
                           z3="8.83696"
                           zFract="0.39770297"/>
                     <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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                           xFract="0.25089218"
                           y3="2.12052"
                           yFract="0.25124645"
                           z3="4.2098"
                           zFract="0.18945995"/>
                     <atom elementType="O"
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                           x3="2.08477"
                           xFract="0.24701066"
                           y3="2.06499"
                           yFract="0.24466706"
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                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.73">
                  <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="2.09575"
                           xFract="0.24831161"
                           y3="6.35484"
                           yFract="0.75294313"
                           z3="10.03999"
                           zFract="0.45184473"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09578"
                           xFract="0.24831517"
                           y3="0.02033"
                           yFract="0.00240877"
                           z3="4.2181"
                           zFract="0.18983348"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.05982"
                           xFract="-0.00708768"
                           y3="6.42381"
                           yFract="0.76111493"
                           z3="8.54862"
                           zFract="0.38472637"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00113"
                           xFract="-0.00013389"
                           y3="2.11378"
                           yFract="0.25044787"
                           z3="4.2420"
                           zFract="0.19090909"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23163"
                           xFract="0.50137796"
                           y3="2.12651"
                           yFract="0.25195616"
                           z3="4.22639"
                           zFract="0.19020657"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00827"
                           xFract="-0.00097986"
                           y3="2.01042"
                           yFract="0.23820142"
                           z3="8.48232"
                           zFract="0.38174257"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21241"
                           xFract="0.49910071"
                           y3="2.08657"
                           yFract="0.24722393"
                           z3="8.50524"
                           zFract="0.38277408"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3442"
                           xFract="0.75168246"
                           y3="4.20125"
                           yFract="0.49777844"
                           z3="4.2577"
                           zFract="0.19161566"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31719"
                           xFract="0.74848223"
                           y3="2.06821"
                           yFract="0.24504858"
                           z3="6.3972"
                           zFract="0.28790279"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2026"
                           xFract="0.49793839"
                           y3="-0.01244"
                           yFract="-0.00147393"
                           z3="6.39188"
                           zFract="0.28766337"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37203"
                           xFract="0.75497986"
                           y3="0.02408"
                           yFract="0.00285308"
                           z3="4.21439"
                           zFract="0.18966652"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21503"
                           xFract="0.49941114"
                           y3="6.32827"
                           yFract="0.74979502"
                           z3="4.20065"
                           zFract="0.18904815"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10987"
                           xFract="0.2499846"
                           y3="2.09472"
                           yFract="0.24818957"
                           z3="6.34817"
                           zFract="0.28569622"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.09344"
                           xFract="0.24803791"
                           y3="4.20627"
                           yFract="0.49837322"
                           z3="4.19855"
                           zFract="0.18895365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00695"
                           xFract="-0.00082346"
                           y3="6.34717"
                           yFract="0.75203436"
                           z3="4.23637"
                           zFract="0.19065572"/>
                     <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="2.11216"
                           xFract="0.25025592"
                           y3="0.08445"
                           yFract="0.01000592"
                           z3="8.75505"
                           zFract="0.39401665"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32775"
                           xFract="0.74973341"
                           y3="0.01924"
                           yFract="0.00227962"
                           z3="8.71846"
                           zFract="0.39236994"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.29007"
                           xFract="0.50830213"
                           y3="6.36546"
                           yFract="0.75420142"
                           z3="8.71473"
                           zFract="0.39220207"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00017"
                           xFract="-0.00002014"
                           y3="0.00276"
                           yFract="0.00032701"
                           z3="6.4421"
                           zFract="0.28992349"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.10454"
                           xFract="0.24935308"
                           y3="4.11651"
                           yFract="0.48773815"
                           z3="8.70268"
                           zFract="0.39165977"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.28735"
                           xFract="0.74494668"
                           y3="6.3831"
                           yFract="0.75629147"
                           z3="6.42795"
                           zFract="0.28928668"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11608"
                           xFract="0.25072038"
                           y3="6.34745"
                           yFract="0.75206754"
                           z3="6.26059"
                           zFract="0.28175473"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34496"
                           xFract="0.75177251"
                           y3="4.19323"
                           yFract="0.4968282"
                           z3="8.54411"
                           zFract="0.3845234"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.17459"
                           xFract="0.49461967"
                           y3="4.24278"
                           yFract="0.50269905"
                           z3="6.4611"
                           zFract="0.29077858"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03264"
                           xFract="0.0038673"
                           y3="4.23911"
                           yFract="0.50226422"
                           z3="6.46317"
                           zFract="0.29087174"/>
                     <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="-0.00238"
                           xFract="-0.00028199"
                           y3="2.04994"
                           yFract="0.24288389"
                           z3="6.34167"
                           zFract="0.28540369"/>
                     <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="2.06944"
                           xFract="0.24519431"
                           y3="-0.00142"
                           yFract="-0.00016825"
                           z3="6.25703"
                           zFract="0.28159451"/>
                     <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="0.02651"
                           xFract="0.003141"
                           y3="0.1780"
                           yFract="0.02109005"
                           z3="4.15054"
                           zFract="0.18679298"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06158"
                           xFract="0.00729621"
                           y3="-0.01728"
                           yFract="-0.00204739"
                           z3="8.85129"
                           zFract="0.39834788"/>
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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="0.25045142"
                           y3="2.12341"
                           yFract="0.25158886"
                           z3="4.2125"
                           zFract="0.18958146"/>
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                           xFract="0.24688626"
                           y3="2.06552"
                           yFract="0.24472986"
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                           zFract="0.38164941"/>
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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="0.49891351"
                           y3="2.07724"
                           yFract="0.24611848"
                           z3="6.35333"
                           zFract="0.28592844"/>
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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="0.75114218"
                           y3="0.01424"
                           yFract="0.0016872"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00738981"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75170735"
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                           yFract="0.25140758"
                           z3="4.24456"
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                           xFract="0.7507263"
                           y3="2.07512"
                           yFract="0.2458673"
                           z3="8.52824"
                           zFract="0.38380918"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00658886"
                           y3="6.41048"
                           yFract="0.75953555"
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                           zFract="0.29216697"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.08472"
                           xFract="0.24700474"
                           y3="4.22634"
                           yFract="0.50075118"
                           z3="6.25792"
                           zFract="0.28163456"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00111848"
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                           xFract="0.00472512"
                           y3="4.28614"
                           yFract="0.50783649"
                           z3="8.58085"
                           zFract="0.38617687"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.04506"
                           xFract="0.24230569"
                           y3="6.32258"
                           yFract="0.74912085"
                           z3="4.15251"
                           zFract="0.18688164"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.18673"
                           xFract="0.25909123"
                           y3="6.41917"
                           yFract="0.76056517"
                           z3="9.06638"
                           zFract="0.4080279"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a73"
                           x3="4.16506"
                           xFract="0.49349052"
                           y3="6.36003"
                           yFract="0.75355806"
                           z3="6.27268"
                           zFract="0.28229883"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a75"
                           x3="6.35217"
                           xFract="0.75262678"
                           y3="4.2007"
                           yFract="0.49771327"
                           z3="6.37775"
                           zFract="0.28702745"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.22994"
                           xFract="0.50117773"
                           y3="4.22015"
                           yFract="0.50001777"
                           z3="4.23463"
                           zFract="0.19057741"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.18916"
                           xFract="0.49634597"
                           y3="4.14617"
                           yFract="0.49125237"
                           z3="8.58916"
                           zFract="0.38655086"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.3808"
                           xFract="0.75601896"
                           y3="6.31475"
                           yFract="0.74819313"
                           z3="4.2451"
                           zFract="0.1910486"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.32417"
                           xFract="0.74930924"
                           y3="6.36095"
                           yFract="0.75366706"
                           z3="8.57226"
                           zFract="0.38579028"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a71" order="S"/>
                     <bond atomRefs2="a2 a70" order="S"/>
                     <bond atomRefs2="a2 a69" order="S"/>
                     <bond atomRefs2="a2 a64" order="S"/>
                     <bond atomRefs2="a2 a62" order="S"/>
                     <bond atomRefs2="a2 a72" order="S"/>
                     <bond atomRefs2="a3 a45" order="S"/>
                     <bond atomRefs2="a3 a47" order="S"/>
                     <bond atomRefs2="a3 a44" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a57" order="S"/>
                     <bond atomRefs2="a4 a52" order="S"/>
                     <bond atomRefs2="a4 a56" order="S"/>
                     <bond atomRefs2="a4 a59" order="S"/>
                     <bond atomRefs2="a4 a76" order="S"/>
                     <bond atomRefs2="a4 a49" order="S"/>
                     <bond atomRefs2="a5 a63" order="S"/>
                     <bond atomRefs2="a5 a68" order="S"/>
                     <bond atomRefs2="a6 a79" order="S"/>
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                     <bond atomRefs2="a6 a76" order="S"/>
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                     <bond atomRefs2="a7 a67" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
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                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a50" order="S"/>
                     <bond atomRefs2="a8 a53" order="S"/>
                     <bond atomRefs2="a8 a60" order="S"/>
                     <bond atomRefs2="a8 a52" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a77" order="S"/>
                     <bond atomRefs2="a8 a50" order="S"/>
                     <bond atomRefs2="a9 a48" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a51" order="S"/>
                     <bond atomRefs2="a10 a59" order="S"/>
                     <bond atomRefs2="a10 a54" order="S"/>
                     <bond atomRefs2="a10 a52" order="S"/>
                     <bond atomRefs2="a10 a60" order="S"/>
                     <bond atomRefs2="a10 a74" order="S"/>
                     <bond atomRefs2="a11 a78" order="S"/>
                     <bond atomRefs2="a11 a53" order="S"/>
                     <bond atomRefs2="a11 a58" order="S"/>
                     <bond atomRefs2="a11 a61" order="S"/>
                     <bond atomRefs2="a11 a51" order="S"/>
                     <bond atomRefs2="a12 a77" order="S"/>
                     <bond atomRefs2="a12 a80" order="S"/>
                     <bond atomRefs2="a12 a75" order="S"/>
                     <bond atomRefs2="a12 a74" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a60" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a52" order="S"/>
                     <bond atomRefs2="a14 a61" order="S"/>
                     <bond atomRefs2="a14 a55" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a75" order="S"/>
                     <bond atomRefs2="a15 a53" order="S"/>
                     <bond atomRefs2="a15 a58" order="S"/>
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                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a57" order="S"/>
                     <bond atomRefs2="a16 a55" order="S"/>
                     <bond atomRefs2="a16 a60" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a57" order="S"/>
                     <bond atomRefs2="a17 a56" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a44" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a18 a80" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a70" order="S"/>
                     <bond atomRefs2="a19 a72" order="S"/>
                     <bond atomRefs2="a19 a79" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a81" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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 0.000 -0.000 0.007 0.012 0.004 0.002 0.002 0.015 -0.001 0.015 0.000 0.003 0.000 0.000 0.001 -0.000 0.002 0.001 -0.001 0.001 -0.004 0.001 0.003 -0.002 -0.001 0.017 -0.005 0.006 -0.005 -0.001 -0.001 -0.002 0.009 -0.000 -0.001 0.006 -0.002 0.005 -0.000 -0.001 0.004 0.002 0.009 0.008 -0.004 0.004 0.009 0.003 0.007 0.009 0.017 0.006 0.005 0.003 0.001 0.008 0.002 0.008 0.006 0.007 0.006 0.006 0.007 0.000 0.004 0.001 0.006 0.002 0.008 0.002 0.007 0.001 0.013 0.000 0.009 0.006 0.003 -0.002 -0.001 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 -0.001 -0.001 0.008 0.014 0.005 0.006 0.004 0.013 -0.002 0.012 0.001 0.005 0.001 0.002 0.002 0.001 0.001 0.000 -0.001 0.002 -0.002 -0.001 -0.002 0.001 -0.000 0.007 -0.004 0.006 -0.003 0.000 -0.000 0.003 0.012 0.003 -0.001 -0.000 0.001 0.004 0.000 0.004 0.090 0.110 0.105 0.157 -0.086 0.093 0.141 0.014 0.063 0.060 0.223 0.103 0.076 0.066 -0.008 0.104 -0.015 0.080 0.060 0.041 0.030 0.130 0.163 0.022 0.055 0.070 0.054 0.003 0.082 0.002 0.107 0.014 0.263 0.016 0.139 0.104 -0.008 -0.063 -0.019 0.014</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.525 1.530 1.323 1.295 1.277 -0.720 1.259 1.280 1.551 1.141 0.000 0.002 0.000 0.001 0.001 0.000 -0.000 -0.001 -0.000 0.001 0.576 -0.234 -0.502 0.043 -0.053 -0.253 0.558 -0.399 0.592 0.039 0.001 0.019 0.017 0.004 -0.000 -0.011 0.007 0.001 -0.006 0.018 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">0.000 1.525 1.528 1.338 1.321 1.285 -0.712 1.265 1.308 1.548 1.168 0.002 0.010 0.001 0.003 0.005 0.002 0.003 0.001 -0.002 0.004 0.571 -0.234 -0.502 0.042 -0.054 -0.230 0.549 -0.388 0.584 0.038 -0.000 0.020 0.038 0.006 -0.002 -0.006 0.006 0.010 -0.006 0.020 0.094 0.112 0.114 0.164 -0.090 0.098 0.150 0.018 0.070 0.069 0.240 0.109 0.081 0.069 -0.007 0.113 -0.013 0.088 0.066 0.048 0.036 0.136 0.171 0.022 0.058 0.071 0.060 0.005 0.091 0.004 0.114 0.015 0.275 0.017 0.148 0.111 -0.005 -0.065 -0.020 0.017</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.282</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.756</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.881</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.920</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.45454627</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.44368535</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-427.44911581</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3922</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7112294E-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="2.09575"
                        xFract="0.24831161"
                        y3="6.35484"
                        yFract="0.75294313"
                        z3="10.03999"
                        zFract="0.45184473"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.09578"
                        xFract="0.24831517"
                        y3="0.02033"
                        yFract="0.00240877"
                        z3="4.2181"
                        zFract="0.18983348"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-0.05982"
                        xFract="-0.00708768"
                        y3="6.42381"
                        yFract="0.76111493"
                        z3="8.54862"
                        zFract="0.38472637"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-0.00113"
                        xFract="-0.00013389"
                        y3="2.11378"
                        yFract="0.25044787"
                        z3="4.2420"
                        zFract="0.19090909"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.23163"
                        xFract="0.50137796"
                        y3="2.12651"
                        yFract="0.25195616"
                        z3="4.22639"
                        zFract="0.19020657"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="-0.00827"
                        xFract="-0.00097986"
                        y3="2.01042"
                        yFract="0.23820142"
                        z3="8.48232"
                        zFract="0.38174257"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.21241"
                        xFract="0.49910071"
                        y3="2.08657"
                        yFract="0.24722393"
                        z3="8.50524"
                        zFract="0.38277408"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3442"
                        xFract="0.75168246"
                        y3="4.20125"
                        yFract="0.49777844"
                        z3="4.2577"
                        zFract="0.19161566"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.31719"
                        xFract="0.74848223"
                        y3="2.06821"
                        yFract="0.24504858"
                        z3="6.3972"
                        zFract="0.28790279"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.2026"
                        xFract="0.49793839"
                        y3="-0.01244"
                        yFract="-0.00147393"
                        z3="6.39188"
                        zFract="0.28766337"/>
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                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a77" order="S"/>
                  <bond atomRefs2="a30 a72" order="S"/>
                  <bond atomRefs2="a30 a74" order="S"/>
                  <bond atomRefs2="a30 a76" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a64" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a31 a78" order="S"/>
                  <bond atomRefs2="a32 a81" order="S"/>
                  <bond atomRefs2="a32 a73" order="S"/>
                  <bond atomRefs2="a32 a80" order="S"/>
                  <bond atomRefs2="a32 a75" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a72" order="S"/>
                  <bond atomRefs2="a34 a79" order="S"/>
                  <bond atomRefs2="a34 a74" order="S"/>
                  <bond atomRefs2="a34 a80" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a65" order="S"/>
                  <bond atomRefs2="a35 a70" order="S"/>
                  <bond atomRefs2="a35 a73" order="S"/>
                  <bond atomRefs2="a36 a78" order="S"/>
                  <bond atomRefs2="a36 a81" order="S"/>
                  <bond atomRefs2="a36 a75" order="S"/>
                  <bond atomRefs2="a36 a61" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a38 a78" order="S"/>
                  <bond atomRefs2="a38 a77" order="S"/>
                  <bond atomRefs2="a38 a73" order="S"/>
                  <bond atomRefs2="a38 a75" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a65" order="S"/>
                  <bond atomRefs2="a39 a69" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a39 a66" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a39 a76" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a67" order="S"/>
                  <bond atomRefs2="a41 a63" order="S"/>
                  <bond atomRefs2="a41 a68" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a41 a43" 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>
</module>
