<?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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                        y3="4.2200"
                        yFract="0.5000"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a4"
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                        xFract="0.7500"
                        y3="4.2200"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.37981999"/>
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                        zFract="0.09495"/>
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                        zFract="0.37981999"/>
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                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="6.3300"
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                        zFract="0.18991"/>
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                        xFract="0.2500"
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                        id="a14"
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                        yFract="0.5000"
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                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
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                        y3="6.3300"
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                        xFract="0.2500"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        y3="4.2200"
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                  <bond atomRefs2="a39 a50" order="S"/>
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                  <bond atomRefs2="a40 a79" 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:potim">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:lhfone">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="9.4395"
                           zFract="0.42481998"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           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="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
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                           id="a34"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
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                           id="a35"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
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                           xFract="0.5000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a39"
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                           xFract="0.2500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a41"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
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                     <bond atomRefs2="a39 a51" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a78" 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.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>
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                           id="a1"
                           x3="4.22539"
                           xFract="0.50063863"
                           y3="4.23338"
                           yFract="0.50158531"
                           z3="9.42607"
                           zFract="0.42421557"/>
                     <atom elementType="Ni"
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                           x3="4.22931"
                           xFract="0.50110308"
                           y3="4.22415"
                           yFract="0.50049171"
                           z3="6.26861"
                           zFract="0.28211566"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.38803"
                           xFract="0.75687559"
                           y3="4.22628"
                           yFract="0.50074408"
                           z3="8.41983"
                           zFract="0.37893024"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00504"
                           xFract="-0.00059716"
                           y3="2.10973"
                           yFract="0.24996801"
                           z3="8.42652"
                           zFract="0.37923132"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00756"
                           xFract="-0.00089573"
                           y3="6.33069"
                           yFract="0.75008175"
                           z3="8.43565"
                           zFract="0.37964221"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00284"
                           xFract="-0.00033649"
                           y3="-0.00379"
                           yFract="-0.00044905"
                           z3="6.33883"
                           zFract="0.28527588"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11348"
                           xFract="0.25041232"
                           y3="4.21907"
                           yFract="0.49988981"
                           z3="4.2080"
                           zFract="0.18937894"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0053"
                           xFract="-0.00062796"
                           y3="6.33628"
                           yFract="0.75074408"
                           z3="4.21149"
                           zFract="0.189536"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22212"
                           xFract="0.50025118"
                           y3="6.33523"
                           yFract="0.75061967"
                           z3="4.22179"
                           zFract="0.18999955"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11077"
                           xFract="0.25009123"
                           y3="-0.0018"
                           yFract="-0.00021327"
                           z3="4.22041"
                           zFract="0.18993744"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00786"
                           xFract="-0.00093128"
                           y3="2.10072"
                           yFract="0.24890047"
                           z3="4.21338"
                           zFract="0.18962106"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22295"
                           xFract="0.50034953"
                           y3="2.05087"
                           yFract="0.24299408"
                           z3="8.40441"
                           zFract="0.37823627"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32505"
                           xFract="0.74941351"
                           y3="4.21636"
                           yFract="0.49956872"
                           z3="4.22188"
                           zFract="0.1900036"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.00283"
                           xFract="-0.00033531"
                           y3="4.22698"
                           yFract="0.50082701"
                           z3="6.33272"
                           zFract="0.2850009"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1111"
                           xFract="0.25013033"
                           y3="-0.00629"
                           yFract="-0.00074526"
                           z3="8.47252"
                           zFract="0.38130153"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33171"
                           xFract="0.75020261"
                           y3="0.00333"
                           yFract="0.00039455"
                           z3="4.21771"
                           zFract="0.18981593"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33168"
                           xFract="0.75019905"
                           y3="6.33337"
                           yFract="0.75039929"
                           z3="6.33802"
                           zFract="0.28523942"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3306"
                           xFract="0.75007109"
                           y3="2.10646"
                           yFract="0.24958057"
                           z3="6.32826"
                           zFract="0.28480018"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21959"
                           xFract="0.49995142"
                           y3="6.38322"
                           yFract="0.75630569"
                           z3="8.4565"
                           zFract="0.38058056"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22324"
                           xFract="0.50038389"
                           y3="2.10762"
                           yFract="0.24971801"
                           z3="4.21479"
                           zFract="0.18968452"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33147"
                           xFract="0.75017417"
                           y3="-0.00489"
                           yFract="-0.00057938"
                           z3="8.43914"
                           zFract="0.37979928"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22243"
                           xFract="0.50028791"
                           y3="-0.0040"
                           yFract="-0.00047393"
                           z3="6.33394"
                           zFract="0.28505581"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11135"
                           xFract="0.25015995"
                           y3="6.33927"
                           yFract="0.75109834"
                           z3="6.33354"
                           zFract="0.2850378"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11232"
                           xFract="0.25027488"
                           y3="2.10063"
                           yFract="0.24888981"
                           z3="6.32576"
                           zFract="0.28468767"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.04542"
                           xFract="0.24234834"
                           y3="4.22756"
                           yFract="0.50089573"
                           z3="8.43083"
                           zFract="0.37942529"/>
                     <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="-0.00559"
                           xFract="-0.00066232"
                           y3="2.11207"
                           yFract="0.25024526"
                           z3="6.33378"
                           zFract="0.2850486"/>
                     <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="2.09802"
                           xFract="0.24858057"
                           y3="0.00157"
                           yFract="0.00018602"
                           z3="6.2860"
                           zFract="0.28289829"/>
                     <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="0.01077"
                           xFract="0.00127607"
                           y3="0.00019"
                           yFract="0.00002251"
                           z3="4.21426"
                           zFract="0.18966067"/>
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                           id="a48"
                           x3="-0.00044"
                           xFract="-0.00005213"
                           y3="-0.00543"
                           yFract="-0.00064336"
                           z3="8.43489"
                           zFract="0.37960801"/>
                     <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="2.0870"
                           xFract="0.24727488"
                           y3="2.10782"
                           yFract="0.24974171"
                           z3="4.20809"
                           zFract="0.18938299"/>
                     <atom elementType="O"
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                           x3="2.11914"
                           xFract="0.25108294"
                           y3="2.13163"
                           yFract="0.2525628"
                           z3="8.46426"
                           zFract="0.38092979"/>
                     <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="4.22573"
                           xFract="0.50067891"
                           y3="2.13534"
                           yFract="0.25300237"
                           z3="6.35582"
                           zFract="0.2860405"/>
                     <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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                           x3="6.3454"
                           xFract="0.75182464"
                           y3="0.00038"
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                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
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                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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="4.23109"
                           xFract="0.50131398"
                           y3="4.25234"
                           yFract="0.50383175"
                           z3="9.51127"
                           zFract="0.42804995"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23903"
                           xFract="0.50225474"
                           y3="4.22949"
                           yFract="0.50112441"
                           z3="6.2083"
                           zFract="0.27940144"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.44602"
                           xFract="0.76374645"
                           y3="4.23178"
                           yFract="0.50139573"
                           z3="8.3965"
                           zFract="0.37788029"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01027"
                           xFract="-0.00121682"
                           y3="2.10762"
                           yFract="0.24971801"
                           z3="8.41182"
                           zFract="0.37856976"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0164"
                           xFract="-0.00194313"
                           y3="6.33313"
                           yFract="0.75037085"
                           z3="8.43171"
                           zFract="0.3794649"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00509"
                           xFract="-0.00060308"
                           y3="-0.00785"
                           yFract="-0.00093009"
                           z3="6.34842"
                           zFract="0.28570747"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1160"
                           xFract="0.2507109"
                           y3="4.21798"
                           yFract="0.49976066"
                           z3="4.19533"
                           zFract="0.18880873"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01099"
                           xFract="-0.00130213"
                           y3="6.34239"
                           yFract="0.75146801"
                           z3="4.20262"
                           zFract="0.18913681"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22458"
                           xFract="0.50054265"
                           y3="6.34189"
                           yFract="0.75140877"
                           z3="4.22198"
                           zFract="0.1900081"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11134"
                           xFract="0.25015877"
                           y3="-0.00379"
                           yFract="-0.00044905"
                           z3="4.21905"
                           zFract="0.18987624"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01618"
                           xFract="-0.00191706"
                           y3="2.0907"
                           yFract="0.24771327"
                           z3="4.20643"
                           zFract="0.18930828"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22548"
                           xFract="0.50064929"
                           y3="1.9934"
                           yFract="0.23618483"
                           z3="8.36787"
                           zFract="0.37659181"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32079"
                           xFract="0.74890877"
                           y3="4.21243"
                           yFract="0.49910308"
                           z3="4.22373"
                           zFract="0.19008686"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.0053"
                           xFract="-0.00062796"
                           y3="4.23461"
                           yFract="0.50173104"
                           z3="6.33257"
                           zFract="0.28499415"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11077"
                           xFract="0.25009123"
                           y3="-0.01298"
                           yFract="-0.00153791"
                           z3="8.50966"
                           zFract="0.382973"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33322"
                           xFract="0.75038152"
                           y3="0.00701"
                           yFract="0.00083057"
                           z3="4.21567"
                           zFract="0.18972412"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33296"
                           xFract="0.75035071"
                           y3="6.33682"
                           yFract="0.75080806"
                           z3="6.34693"
                           zFract="0.28564041"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33168"
                           xFract="0.75019905"
                           y3="2.10294"
                           yFract="0.24916351"
                           z3="6.32781"
                           zFract="0.28477993"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21815"
                           xFract="0.49978081"
                           y3="6.43838"
                           yFract="0.76284123"
                           z3="8.47425"
                           zFract="0.38137939"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22641"
                           xFract="0.50075948"
                           y3="2.10325"
                           yFract="0.24920024"
                           z3="4.20928"
                           zFract="0.18943654"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33541"
                           xFract="0.750641"
                           y3="-0.00972"
                           yFract="-0.00115166"
                           z3="8.43964"
                           zFract="0.37982178"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22463"
                           xFract="0.50054858"
                           y3="-0.00944"
                           yFract="-0.00111848"
                           z3="6.33657"
                           zFract="0.28517417"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11365"
                           xFract="0.25043246"
                           y3="6.34926"
                           yFract="0.75228199"
                           z3="6.33865"
                           zFract="0.28526778"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11482"
                           xFract="0.25057109"
                           y3="2.09072"
                           yFract="0.24771564"
                           z3="6.32202"
                           zFract="0.28451935"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.98158"
                           xFract="0.23478436"
                           y3="4.23437"
                           yFract="0.50170261"
                           z3="8.42131"
                           zFract="0.37899685"/>
                     <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="-0.01215"
                           xFract="-0.00143957"
                           y3="2.11456"
                           yFract="0.25054028"
                           z3="6.3395"
                           zFract="0.28530603"/>
                     <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="2.08591"
                           xFract="0.24714573"
                           y3="0.00354"
                           yFract="0.00041943"
                           z3="6.24076"
                           zFract="0.28086229"/>
                     <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="0.02195"
                           xFract="0.00260071"
                           y3="-0.00047"
                           yFract="-0.00005569"
                           z3="4.20757"
                           zFract="0.18935959"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0004"
                           xFract="-0.00004739"
                           y3="-0.01155"
                           yFract="-0.00136848"
                           z3="8.42969"
                           zFract="0.37937399"/>
                     <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="0.24430687"
                           y3="2.1058"
                           yFract="0.24950237"
                           z3="4.19498"
                           zFract="0.18879298"/>
                     <atom elementType="O"
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                           xFract="0.25199052"
                           y3="2.15435"
                           yFract="0.25525474"
                           z3="8.49096"
                           zFract="0.38213141"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50147749"
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                           yFract="0.25617536"
                           z3="6.38252"
                           zFract="0.28724212"/>
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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="0.75371919"
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                           yFract="0.00011256"
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                           zFract="0.28576823"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.18987039"/>
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                           xFract="0.50078673"
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                           yFract="0.00302725"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75474882"
                           y3="2.14104"
                           yFract="0.25367773"
                           z3="4.22182"
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                           xFract="0.74943839"
                           y3="2.15109"
                           yFract="0.25486848"
                           z3="8.49533"
                           zFract="0.38232808"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.0009455"
                           y3="6.33105"
                           yFract="0.75012441"
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                           zFract="0.28537444"/>
                     <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="2.1207"
                           xFract="0.25126777"
                           y3="4.21592"
                           yFract="0.49951659"
                           z3="6.32039"
                           zFract="0.28444599"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00179265"
                           y3="4.20348"
                           yFract="0.49804265"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <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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                           z3="9.50983"
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                           xFract="0.7500"
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                           y3="6.34178"
                           yFract="0.75139573"
                           z3="4.22197"
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                           yFract="0.23629976"
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                           zFract="0.0000"/>
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                           y3="4.2200"
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                           xFract="0.0000"
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                           y3="4.23448"
                           yFract="0.50171564"
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                           yFract="-0.00152488"
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                           zFract="0.38294464"/>
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                           y3="0.00695"
                           yFract="0.00082346"
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                           yFract="0.75080095"
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                           yFract="0.76272986"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24920972"
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                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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.8">
                  <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="4.23207"
                           xFract="0.50143009"
                           y3="4.25457"
                           yFract="0.50409597"
                           z3="9.51667"
                           zFract="0.42829298"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2393"
                           xFract="0.50228673"
                           y3="4.23019"
                           yFract="0.50120735"
                           z3="6.20765"
                           zFract="0.27937219"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.44481"
                           xFract="0.76360308"
                           y3="4.23049"
                           yFract="0.50124289"
                           z3="8.39353"
                           zFract="0.37774662"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01067"
                           xFract="-0.00126422"
                           y3="2.10559"
                           yFract="0.24947749"
                           z3="8.41011"
                           zFract="0.3784928"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01769"
                           xFract="-0.00209597"
                           y3="6.33498"
                           yFract="0.75059005"
                           z3="8.43177"
                           zFract="0.3794676"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00431"
                           xFract="-0.00051066"
                           y3="-0.00821"
                           yFract="-0.00097275"
                           z3="6.34871"
                           zFract="0.28572052"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11506"
                           xFract="0.25059953"
                           y3="4.21782"
                           yFract="0.49974171"
                           z3="4.19446"
                           zFract="0.18876958"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01151"
                           xFract="-0.00136374"
                           y3="6.34235"
                           yFract="0.75146327"
                           z3="4.20186"
                           zFract="0.18910261"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22506"
                           xFract="0.50059953"
                           y3="6.3434"
                           yFract="0.75158768"
                           z3="4.21953"
                           zFract="0.18989784"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11103"
                           xFract="0.25012204"
                           y3="-0.00404"
                           yFract="-0.00047867"
                           z3="4.21609"
                           zFract="0.18974302"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01672"
                           xFract="-0.00198104"
                           y3="2.08972"
                           yFract="0.24759716"
                           z3="4.20583"
                           zFract="0.18928128"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22521"
                           xFract="0.5006173"
                           y3="1.99591"
                           yFract="0.23648223"
                           z3="8.36735"
                           zFract="0.37656841"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32143"
                           xFract="0.7489846"
                           y3="4.21218"
                           yFract="0.49907346"
                           z3="4.22358"
                           zFract="0.19008011"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.00504"
                           xFract="-0.00059716"
                           y3="4.23541"
                           yFract="0.50182583"
                           z3="6.32875"
                           zFract="0.28482223"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1090"
                           xFract="0.24988152"
                           y3="-0.01349"
                           yFract="-0.00159834"
                           z3="8.51566"
                           zFract="0.38324302"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33303"
                           xFract="0.750359"
                           y3="0.00751"
                           yFract="0.00088981"
                           z3="4.21563"
                           zFract="0.18972232"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33231"
                           xFract="0.7502737"
                           y3="6.3368"
                           yFract="0.75080569"
                           z3="6.34758"
                           zFract="0.28566967"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33213"
                           xFract="0.75025237"
                           y3="2.10312"
                           yFract="0.24918483"
                           z3="6.32887"
                           zFract="0.28482763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21712"
                           xFract="0.49965877"
                           y3="6.44139"
                           yFract="0.76319787"
                           z3="8.47639"
                           zFract="0.3814757"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22658"
                           xFract="0.50077962"
                           y3="2.1010"
                           yFract="0.24893365"
                           z3="4.20868"
                           zFract="0.18940954"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33822"
                           xFract="0.75097393"
                           y3="-0.00972"
                           yFract="-0.00115166"
                           z3="8.44094"
                           zFract="0.37988029"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22446"
                           xFract="0.50052844"
                           y3="-0.01132"
                           yFract="-0.00134123"
                           z3="6.33461"
                           zFract="0.28508596"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11489"
                           xFract="0.25057938"
                           y3="6.35009"
                           yFract="0.75238033"
                           z3="6.34019"
                           zFract="0.28533708"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11516"
                           xFract="0.25061137"
                           y3="2.09021"
                           yFract="0.24765521"
                           z3="6.32214"
                           zFract="0.28452475"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.98131"
                           xFract="0.23475237"
                           y3="4.23339"
                           yFract="0.50158649"
                           z3="8.42084"
                           zFract="0.3789757"/>
                     <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="-0.01323"
                           xFract="-0.00156754"
                           y3="2.11501"
                           yFract="0.2505936"
                           z3="6.34104"
                           zFract="0.28537534"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.08545"
                           xFract="0.24709123"
                           y3="0.00406"
                           yFract="0.00048104"
                           z3="6.23848"
                           zFract="0.28075968"/>
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                           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="0.02236"
                           xFract="0.00264929"
                           y3="-0.00145"
                           yFract="-0.0001718"
                           z3="4.20614"
                           zFract="0.18929523"/>
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                           id="a48"
                           x3="0.00026"
                           xFract="0.00003081"
                           y3="-0.01253"
                           yFract="-0.0014846"
                           z3="8.42919"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24399052"
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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.9">
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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="0.50181161"
                           y3="4.26225"
                           yFract="0.50500592"
                           z3="9.5372"
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                           y3="4.23256"
                           yFract="0.50148815"
                           z3="6.20262"
                           zFract="0.27914581"/>
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                           xFract="0.7635237"
                           y3="4.22692"
                           yFract="0.50081991"
                           z3="8.38342"
                           zFract="0.37729163"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00143839"
                           y3="2.09937"
                           yFract="0.24874052"
                           z3="8.40422"
                           zFract="0.37822772"/>
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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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                           id="a7"
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                           xFract="-0.002609"
                           y3="6.34065"
                           yFract="0.75126185"
                           z3="8.43176"
                           zFract="0.37946715"/>
                     <atom elementType="Ni"
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                           x3="-0.00208"
                           xFract="-0.00024645"
                           y3="-0.00949"
                           yFract="-0.00112441"
                           z3="6.35005"
                           zFract="0.28578083"/>
                     <atom elementType="Ni"
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                           x3="2.11237"
                           xFract="0.25028081"
                           y3="4.21728"
                           yFract="0.49967773"
                           z3="4.19123"
                           zFract="0.18862421"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01338"
                           xFract="-0.00158531"
                           y3="6.34251"
                           yFract="0.75148223"
                           z3="4.19914"
                           zFract="0.1889802"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22664"
                           xFract="0.50078673"
                           y3="6.34828"
                           yFract="0.75216588"
                           z3="4.21221"
                           zFract="0.18956841"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11011"
                           xFract="0.25001303"
                           y3="-0.0049"
                           yFract="-0.00058057"
                           z3="4.20712"
                           zFract="0.18933933"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01876"
                           xFract="-0.00222275"
                           y3="2.08628"
                           yFract="0.24718957"
                           z3="4.20366"
                           zFract="0.18918362"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22453"
                           xFract="0.50053673"
                           y3="2.00052"
                           yFract="0.23702844"
                           z3="8.36392"
                           zFract="0.37641404"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32315"
                           xFract="0.74918839"
                           y3="4.21122"
                           yFract="0.49895972"
                           z3="4.22323"
                           zFract="0.19006436"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="-0.00438"
                           xFract="-0.00051896"
                           y3="4.23818"
                           yFract="0.50215403"
                           z3="6.31728"
                           zFract="0.28430603"/>
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                           id="a22"
                           x3="2.10367"
                           xFract="0.24925"
                           y3="-0.01534"
                           yFract="-0.00181754"
                           z3="8.53557"
                           zFract="0.38413906"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.33255"
                           xFract="0.75030213"
                           y3="0.00919"
                           yFract="0.00108886"
                           z3="4.2154"
                           zFract="0.18971197"/>
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                           x3="6.33041"
                           xFract="0.75004858"
                           y3="6.33693"
                           yFract="0.75082109"
                           z3="6.35001"
                           zFract="0.28577903"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33356"
                           xFract="0.7504218"
                           y3="2.10349"
                           yFract="0.24922867"
                           z3="6.33205"
                           zFract="0.28497075"/>
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                           id="a27"
                           x3="4.21397"
                           xFract="0.49928555"
                           y3="6.45325"
                           yFract="0.76460308"
                           z3="8.4837"
                           zFract="0.38180468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22724"
                           xFract="0.50085782"
                           y3="2.09401"
                           yFract="0.24810545"
                           z3="4.20659"
                           zFract="0.18931548"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.34684"
                           xFract="0.75199526"
                           y3="-0.00997"
                           yFract="-0.00118128"
                           z3="8.44486"
                           zFract="0.38005671"/>
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                           xFract="0.50048104"
                           y3="-0.01726"
                           yFract="-0.00204502"
                           z3="6.32885"
                           zFract="0.28482673"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25103318"
                           y3="6.35307"
                           yFract="0.75273341"
                           z3="6.34509"
                           zFract="0.28555761"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25074882"
                           y3="2.0882"
                           yFract="0.24741706"
                           z3="6.32232"
                           zFract="0.28453285"/>
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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="a41"
                           x3="1.97723"
                           xFract="0.23426896"
                           y3="4.2308"
                           yFract="0.50127962"
                           z3="8.41893"
                           zFract="0.37888974"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a51" 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.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.24403"
                           xFract="0.50284716"
                           y3="4.28462"
                           yFract="0.5076564"
                           z3="9.60717"
                           zFract="0.43236589"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24287"
                           xFract="0.50270972"
                           y3="4.23833"
                           yFract="0.5021718"
                           z3="6.18984"
                           zFract="0.27857066"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.43544"
                           xFract="0.76249289"
                           y3="4.21657"
                           yFract="0.4995936"
                           z3="8.36123"
                           zFract="0.37629298"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01558"
                           xFract="-0.00184597"
                           y3="2.08509"
                           yFract="0.24704858"
                           z3="8.39149"
                           zFract="0.37765482"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03276"
                           xFract="-0.00388152"
                           y3="6.35215"
                           yFract="0.75262441"
                           z3="8.43269"
                           zFract="0.379509"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00448"
                           xFract="0.00053081"
                           y3="-0.01302"
                           yFract="-0.00154265"
                           z3="6.35118"
                           zFract="0.28583168"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10566"
                           xFract="0.24948578"
                           y3="4.21583"
                           yFract="0.49950592"
                           z3="4.18308"
                           zFract="0.18825743"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01789"
                           xFract="-0.00211967"
                           y3="6.3426"
                           yFract="0.75149289"
                           z3="4.19308"
                           zFract="0.18870747"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2310"
                           xFract="0.50130332"
                           y3="6.35844"
                           yFract="0.75336967"
                           z3="4.19197"
                           zFract="0.18865752"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1067"
                           xFract="0.249609"
                           y3="-0.00719"
                           yFract="-0.0008519"
                           z3="4.18357"
                           zFract="0.18827948"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02356"
                           xFract="-0.00279147"
                           y3="2.07745"
                           yFract="0.24614336"
                           z3="4.19859"
                           zFract="0.18895545"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22296"
                           xFract="0.50035071"
                           y3="2.01614"
                           yFract="0.23887915"
                           z3="8.36007"
                           zFract="0.37624077"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3265"
                           xFract="0.74958531"
                           y3="4.20921"
                           yFract="0.49872156"
                           z3="4.22154"
                           zFract="0.1899883"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.00215"
                           xFract="-0.00025474"
                           y3="4.24531"
                           yFract="0.50299882"
                           z3="6.28859"
                           zFract="0.28301485"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09041"
                           xFract="0.24767891"
                           y3="-0.01944"
                           yFract="-0.00230332"
                           z3="8.58788"
                           zFract="0.38649325"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33144"
                           xFract="0.75017062"
                           y3="0.01363"
                           yFract="0.00161493"
                           z3="4.21554"
                           zFract="0.18971827"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32559"
                           xFract="0.74947749"
                           y3="6.33718"
                           yFract="0.75085071"
                           z3="6.35609"
                           zFract="0.28605266"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33759"
                           xFract="0.75089929"
                           y3="2.10459"
                           yFract="0.249359"
                           z3="6.34072"
                           zFract="0.28536094"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20548"
                           xFract="0.49827962"
                           y3="6.47845"
                           yFract="0.76758886"
                           z3="8.50322"
                           zFract="0.38268317"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22913"
                           xFract="0.50108175"
                           y3="2.07609"
                           yFract="0.24598223"
                           z3="4.2010"
                           zFract="0.18906391"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3681"
                           xFract="0.75451422"
                           y3="-0.00995"
                           yFract="-0.00117891"
                           z3="8.45636"
                           zFract="0.38057426"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22305"
                           xFract="0.50036137"
                           y3="-0.03286"
                           yFract="-0.00389336"
                           z3="6.31498"
                           zFract="0.28420252"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12888"
                           xFract="0.25223697"
                           y3="6.36067"
                           yFract="0.75363389"
                           z3="6.35843"
                           zFract="0.28615797"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11907"
                           xFract="0.25107464"
                           y3="2.08311"
                           yFract="0.24681398"
                           z3="6.32258"
                           zFract="0.28454455"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.97061"
                           xFract="0.2334846"
                           y3="4.22334"
                           yFract="0.50039573"
                           z3="8.41533"
                           zFract="0.37872772"/>
                     <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="-0.02525"
                           xFract="-0.00299171"
                           y3="2.11994"
                           yFract="0.25117773"
                           z3="6.35714"
                           zFract="0.28609991"/>
                     <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="2.07972"
                           xFract="0.24641232"
                           y3="0.01008"
                           yFract="0.00119431"
                           z3="6.2092"
                           zFract="0.27944194"/>
                     <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="0.02761"
                           xFract="0.00327133"
                           y3="-0.01252"
                           yFract="-0.00148341"
                           z3="4.18932"
                           zFract="0.18853825"/>
                     <atom elementType="O"
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                           x3="0.0087"
                           xFract="0.00103081"
                           y3="-0.02409"
                           yFract="-0.00285427"
                           z3="8.42401"
                           zFract="0.37911836"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.0274"
                           xFract="0.24021327"
                           y3="2.11276"
                           yFract="0.25032701"
                           z3="4.17164"
                           zFract="0.18774257"/>
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                           x3="2.10613"
                           xFract="0.24954147"
                           y3="2.17272"
                           yFract="0.25743128"
                           z3="8.52561"
                           zFract="0.38369082"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.24689"
                           xFract="0.50318602"
                           y3="2.18511"
                           yFract="0.25889929"
                           z3="6.37411"
                           zFract="0.28686364"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75507464"
                           y3="0.00442"
                           yFract="0.0005237"
                           z3="6.37531"
                           zFract="0.28691764"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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="4.24762"
                           xFract="0.50327251"
                           y3="4.29206"
                           yFract="0.50853791"
                           z3="9.63444"
                           zFract="0.43359316"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24145"
                           xFract="0.50254147"
                           y3="4.23905"
                           yFract="0.50225711"
                           z3="6.18573"
                           zFract="0.27838569"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.42134"
                           xFract="0.76082227"
                           y3="4.21198"
                           yFract="0.49904976"
                           z3="8.36301"
                           zFract="0.37637309"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01587"
                           xFract="-0.00188033"
                           y3="2.08509"
                           yFract="0.24704858"
                           z3="8.39302"
                           zFract="0.37772367"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0348"
                           xFract="-0.00412322"
                           y3="6.34842"
                           yFract="0.75218246"
                           z3="8.43493"
                           zFract="0.37960981"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00759"
                           xFract="0.00089929"
                           y3="-0.01437"
                           yFract="-0.00170261"
                           z3="6.34724"
                           zFract="0.28565437"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10444"
                           xFract="0.24934123"
                           y3="4.21536"
                           yFract="0.49945024"
                           z3="4.18115"
                           zFract="0.18817057"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0185"
                           xFract="-0.00219194"
                           y3="6.34193"
                           yFract="0.75141351"
                           z3="4.19332"
                           zFract="0.18871827"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23265"
                           xFract="0.50149882"
                           y3="6.35636"
                           yFract="0.75312322"
                           z3="4.18463"
                           zFract="0.18832718"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10387"
                           xFract="0.2492737"
                           y3="-0.00808"
                           yFract="-0.00095735"
                           z3="4.17735"
                           zFract="0.18799955"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02407"
                           xFract="-0.0028519"
                           y3="2.07531"
                           yFract="0.24588981"
                           z3="4.19824"
                           zFract="0.18893969"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2230"
                           xFract="0.50035545"
                           y3="2.02601"
                           yFract="0.24004858"
                           z3="8.36796"
                           zFract="0.37659586"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32516"
                           xFract="0.74942654"
                           y3="4.20952"
                           yFract="0.49875829"
                           z3="4.2196"
                           zFract="0.18990099"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.00067"
                           xFract="-0.00007938"
                           y3="4.24709"
                           yFract="0.50320972"
                           z3="6.28346"
                           zFract="0.28278398"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08824"
                           xFract="0.2474218"
                           y3="-0.01919"
                           yFract="-0.0022737"
                           z3="8.60369"
                           zFract="0.38720477"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3314"
                           xFract="0.75016588"
                           y3="0.0150"
                           yFract="0.00177725"
                           z3="4.21714"
                           zFract="0.18979028"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32473"
                           xFract="0.74937559"
                           y3="6.33715"
                           yFract="0.75084716"
                           z3="6.35752"
                           zFract="0.28611701"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33925"
                           xFract="0.75109597"
                           y3="2.10505"
                           yFract="0.24941351"
                           z3="6.34384"
                           zFract="0.28550135"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20265"
                           xFract="0.49794431"
                           y3="6.47521"
                           yFract="0.76720498"
                           z3="8.50982"
                           zFract="0.3829802"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23003"
                           xFract="0.50118839"
                           y3="2.07172"
                           yFract="0.24546445"
                           z3="4.19908"
                           zFract="0.1889775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37137"
                           xFract="0.75490166"
                           y3="-0.00873"
                           yFract="-0.00103436"
                           z3="8.46208"
                           zFract="0.38083168"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22289"
                           xFract="0.50034242"
                           y3="-0.03729"
                           yFract="-0.00441825"
                           z3="6.31396"
                           zFract="0.28415662"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13201"
                           xFract="0.25260782"
                           y3="6.36259"
                           yFract="0.75386137"
                           z3="6.36328"
                           zFract="0.28637624"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11938"
                           xFract="0.25111137"
                           y3="2.08185"
                           yFract="0.24666469"
                           z3="6.32216"
                           zFract="0.28452565"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.97537"
                           xFract="0.23404858"
                           y3="4.22007"
                           yFract="0.50000829"
                           z3="8.41678"
                           zFract="0.37879298"/>
                     <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="-0.02597"
                           xFract="-0.00307701"
                           y3="2.11993"
                           yFract="0.25117654"
                           z3="6.35701"
                           zFract="0.28609406"/>
                     <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="2.08147"
                           xFract="0.24661967"
                           y3="0.0113"
                           yFract="0.00133886"
                           z3="6.2099"
                           zFract="0.27947345"/>
                     <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="0.02616"
                           xFract="0.00309953"
                           y3="-0.01529"
                           yFract="-0.00181161"
                           z3="4.1859"
                           zFract="0.18838434"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01331"
                           xFract="0.00157701"
                           y3="-0.02614"
                           yFract="-0.00309716"
                           z3="8.42541"
                           zFract="0.37918137"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23984834"
                           y3="2.11552"
                           yFract="0.25065403"
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                           xFract="0.24888033"
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                           yFract="0.25737204"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.25905687"
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                           xFract="0.7500"
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                           xFract="0.2500"
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                           xFract="0.25057464"
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                           yFract="0.49879502"
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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.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="0.50414573"
                           y3="4.30403"
                           yFract="0.50995616"
                           z3="9.67359"
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                           y3="4.23968"
                           yFract="0.50233175"
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                           xFract="0.75709953"
                           y3="4.20294"
                           yFract="0.49797867"
                           z3="8.37129"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00189573"
                           y3="2.08784"
                           yFract="0.24737441"
                           z3="8.39905"
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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="-0.00448578"
                           y3="6.3370"
                           yFract="0.75082938"
                           z3="8.44022"
                           zFract="0.37984788"/>
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                           x3="0.0138"
                           xFract="0.00163507"
                           y3="-0.01702"
                           yFract="-0.00201659"
                           z3="6.33772"
                           zFract="0.28522592"/>
                     <atom elementType="Ni"
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                           xFract="0.24914455"
                           y3="4.21449"
                           yFract="0.49934716"
                           z3="4.17786"
                           zFract="0.1880225"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="-0.00227133"
                           y3="6.34031"
                           yFract="0.75122156"
                           z3="4.19494"
                           zFract="0.18879118"/>
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                           id="a12"
                           x3="4.23579"
                           xFract="0.50187085"
                           y3="6.34953"
                           yFract="0.75231398"
                           z3="4.1709"
                           zFract="0.18770927"/>
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                           xFract="0.24854265"
                           y3="-0.00988"
                           yFract="-0.00117062"
                           z3="4.1670"
                           zFract="0.18753375"/>
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                           xFract="-0.00290521"
                           y3="2.07179"
                           yFract="0.24547275"
                           z3="4.19832"
                           zFract="0.18894329"/>
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                           xFract="0.50040403"
                           y3="2.04616"
                           yFract="0.24243602"
                           z3="8.38716"
                           zFract="0.37745995"/>
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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"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32126"
                           xFract="0.74896445"
                           y3="4.21056"
                           yFract="0.49888152"
                           z3="4.21521"
                           zFract="0.18970342"/>
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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="0.00029028"
                           y3="4.25011"
                           yFract="0.50356754"
                           z3="6.2766"
                           zFract="0.28247525"/>
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                           x3="2.08556"
                           xFract="0.24710427"
                           y3="-0.01783"
                           yFract="-0.00211256"
                           z3="8.6327"
                           zFract="0.38851035"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.33149"
                           xFract="0.75017654"
                           y3="0.01751"
                           yFract="0.00207464"
                           z3="4.22109"
                           zFract="0.18996805"/>
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                           x3="6.32362"
                           xFract="0.74924408"
                           y3="6.33709"
                           yFract="0.75084005"
                           z3="6.36002"
                           zFract="0.28622952"/>
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                           xFract="0.75148104"
                           y3="2.10591"
                           yFract="0.2495154"
                           z3="6.34977"
                           zFract="0.28576823"/>
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                           x3="4.19737"
                           xFract="0.49731872"
                           y3="6.46331"
                           yFract="0.76579502"
                           z3="8.52238"
                           zFract="0.38354545"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23188"
                           xFract="0.50140758"
                           y3="2.06444"
                           yFract="0.2446019"
                           z3="4.19538"
                           zFract="0.18881098"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75536256"
                           y3="-0.00583"
                           yFract="-0.00069076"
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                           zFract="0.38136049"/>
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                           y3="-0.04506"
                           yFract="-0.00533886"
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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.16">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="4.26066"
                           xFract="0.50481754"
                           y3="4.31449"
                           yFract="0.5111955"
                           z3="9.71735"
                           zFract="0.43732448"/>
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                           xFract="0.50179147"
                           y3="4.23827"
                           yFract="0.50216469"
                           z3="6.16851"
                           zFract="0.27761071"/>
                     <atom elementType="Ni"
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                           x3="6.37517"
                           xFract="0.7553519"
                           y3="4.19858"
                           yFract="0.49746209"
                           z3="8.38011"
                           zFract="0.37714266"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01623"
                           xFract="-0.00192299"
                           y3="2.09296"
                           yFract="0.24798104"
                           z3="8.40546"
                           zFract="0.37828353"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03999"
                           xFract="-0.00473815"
                           y3="6.32421"
                           yFract="0.74931398"
                           z3="8.44497"
                           zFract="0.38006166"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01704"
                           xFract="0.00201896"
                           y3="-0.01907"
                           yFract="-0.00225948"
                           z3="6.33331"
                           zFract="0.28502745"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10179"
                           xFract="0.24902725"
                           y3="4.2140"
                           yFract="0.4992891"
                           z3="4.17512"
                           zFract="0.18789919"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01881"
                           xFract="-0.00222867"
                           y3="6.33764"
                           yFract="0.75090521"
                           z3="4.19666"
                           zFract="0.18886859"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23689"
                           xFract="0.50200118"
                           y3="6.34491"
                           yFract="0.75176659"
                           z3="4.16702"
                           zFract="0.18753465"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09462"
                           xFract="0.24817773"
                           y3="-0.01185"
                           yFract="-0.00140403"
                           z3="4.16658"
                           zFract="0.18751485"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0253"
                           xFract="-0.00299763"
                           y3="2.07144"
                           yFract="0.24543128"
                           z3="4.19886"
                           zFract="0.1889676"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22416"
                           xFract="0.50049289"
                           y3="2.05587"
                           yFract="0.24358649"
                           z3="8.39918"
                           zFract="0.3780009"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31835"
                           xFract="0.74861967"
                           y3="4.21056"
                           yFract="0.49888152"
                           z3="4.21185"
                           zFract="0.18955221"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00381"
                           xFract="0.00045142"
                           y3="4.25154"
                           yFract="0.50373697"
                           z3="6.27649"
                           zFract="0.2824703"/>
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                           id="a22"
                           x3="2.08743"
                           xFract="0.24732583"
                           y3="-0.01551"
                           yFract="-0.00183768"
                           z3="8.65124"
                           zFract="0.38934473"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33079"
                           xFract="0.7500936"
                           y3="0.01889"
                           yFract="0.00223815"
                           z3="4.22557"
                           zFract="0.19016967"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32491"
                           xFract="0.74939692"
                           y3="6.33737"
                           yFract="0.75087322"
                           z3="6.36324"
                           zFract="0.28637444"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34426"
                           xFract="0.75168957"
                           y3="2.10603"
                           yFract="0.24952962"
                           z3="6.35367"
                           zFract="0.28594374"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19455"
                           xFract="0.4969846"
                           y3="6.45532"
                           yFract="0.76484834"
                           z3="8.53114"
                           zFract="0.38393969"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23309"
                           xFract="0.50155095"
                           y3="2.06027"
                           yFract="0.24410782"
                           z3="4.19264"
                           zFract="0.18868767"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37462"
                           xFract="0.75528673"
                           y3="-0.0042"
                           yFract="-0.00049763"
                           z3="8.48229"
                           zFract="0.38174122"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22302"
                           xFract="0.50035782"
                           y3="-0.04787"
                           yFract="-0.0056718"
                           z3="6.32134"
                           zFract="0.28448875"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14058"
                           xFract="0.25362322"
                           y3="6.3686"
                           yFract="0.75457346"
                           z3="6.37875"
                           zFract="0.28707246"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12008"
                           xFract="0.25119431"
                           y3="2.07731"
                           yFract="0.24612678"
                           z3="6.31989"
                           zFract="0.28442349"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.99463"
                           xFract="0.23633057"
                           y3="4.2103"
                           yFract="0.49885071"
                           z3="8.42419"
                           zFract="0.37912646"/>
                     <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="-0.0246"
                           xFract="-0.00291469"
                           y3="2.11725"
                           yFract="0.250859"
                           z3="6.35086"
                           zFract="0.28581728"/>
                     <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="2.09052"
                           xFract="0.24769194"
                           y3="0.01354"
                           yFract="0.00160427"
                           z3="6.21853"
                           zFract="0.27986184"/>
                     <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="0.01825"
                           xFract="0.00216232"
                           y3="-0.02262"
                           yFract="-0.00268009"
                           z3="4.17718"
                           zFract="0.1879919"/>
                     <atom elementType="O"
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                           xFract="0.00374645"
                           y3="-0.03291"
                           yFract="-0.00389929"
                           z3="8.43295"
                           zFract="0.3795207"/>
                     <atom elementType="O"
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                           x3="2.1100"
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                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
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                     <bond atomRefs2="a26 a53" order="S"/>
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                     <bond atomRefs2="a27 a71" order="S"/>
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                     <bond atomRefs2="a31 a57" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
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                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
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                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
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                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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="4.26629"
                           xFract="0.5054846"
                           y3="4.32469"
                           yFract="0.51240403"
                           z3="9.76615"
                           zFract="0.4395207"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23301"
                           xFract="0.50154147"
                           y3="4.23533"
                           yFract="0.50181635"
                           z3="6.15817"
                           zFract="0.27714536"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3690"
                           xFract="0.75462085"
                           y3="4.1966"
                           yFract="0.49722749"
                           z3="8.39044"
                           zFract="0.37760756"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.0166"
                           xFract="-0.00196682"
                           y3="2.1001"
                           yFract="0.24882701"
                           z3="8.41292"
                           zFract="0.37861926"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04188"
                           xFract="-0.00496209"
                           y3="6.30906"
                           yFract="0.74751896"
                           z3="8.45015"
                           zFract="0.38029478"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01885"
                           xFract="0.00223341"
                           y3="-0.02103"
                           yFract="-0.00249171"
                           z3="6.33192"
                           zFract="0.2849649"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10103"
                           xFract="0.2489372"
                           y3="4.21365"
                           yFract="0.49924763"
                           z3="4.17242"
                           zFract="0.18777768"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01778"
                           xFract="-0.00210664"
                           y3="6.33391"
                           yFract="0.75046327"
                           z3="4.19867"
                           zFract="0.18895905"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23679"
                           xFract="0.50198934"
                           y3="6.34125"
                           yFract="0.75133294"
                           z3="4.16913"
                           zFract="0.18762961"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09313"
                           xFract="0.24800118"
                           y3="-0.01428"
                           yFract="-0.00169194"
                           z3="4.1725"
                           zFract="0.18778128"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0264"
                           xFract="-0.00312796"
                           y3="2.07306"
                           yFract="0.24562322"
                           z3="4.19975"
                           zFract="0.18900765"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22527"
                           xFract="0.50062441"
                           y3="2.06044"
                           yFract="0.24412796"
                           z3="8.40837"
                           zFract="0.37841449"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31578"
                           xFract="0.74831517"
                           y3="4.20989"
                           yFract="0.49880213"
                           z3="4.20874"
                           zFract="0.18941224"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00423"
                           xFract="0.00050118"
                           y3="4.25214"
                           yFract="0.50380806"
                           z3="6.28042"
                           zFract="0.28264716"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.0925"
                           xFract="0.24792654"
                           y3="-0.0122"
                           yFract="-0.0014455"
                           z3="8.66589"
                           zFract="0.39000405"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32939"
                           xFract="0.74992773"
                           y3="0.01965"
                           yFract="0.0023282"
                           z3="4.23115"
                           zFract="0.19042079"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32791"
                           xFract="0.74975237"
                           y3="6.33789"
                           yFract="0.75093483"
                           z3="6.36751"
                           zFract="0.28656661"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34533"
                           xFract="0.75181635"
                           y3="2.10569"
                           yFract="0.24948934"
                           z3="6.35692"
                           zFract="0.28609001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19291"
                           xFract="0.49679028"
                           y3="6.44878"
                           yFract="0.76407346"
                           z3="8.53887"
                           zFract="0.38428758"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23404"
                           xFract="0.50166351"
                           y3="2.05729"
                           yFract="0.24375474"
                           z3="4.19015"
                           zFract="0.18857561"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3712"
                           xFract="0.75488152"
                           y3="-0.00323"
                           yFract="-0.0003827"
                           z3="8.48996"
                           zFract="0.38208641"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22365"
                           xFract="0.50043246"
                           y3="-0.04784"
                           yFract="-0.00566825"
                           z3="6.33349"
                           zFract="0.28503555"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14205"
                           xFract="0.25379739"
                           y3="6.37117"
                           yFract="0.75487796"
                           z3="6.38384"
                           zFract="0.28730153"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12068"
                           xFract="0.2512654"
                           y3="2.07459"
                           yFract="0.2458045"
                           z3="6.31854"
                           zFract="0.28436274"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.00002"
                           xFract="0.23696919"
                           y3="4.20843"
                           yFract="0.49862915"
                           z3="8.42758"
                           zFract="0.37927903"/>
                     <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="-0.02177"
                           xFract="-0.00257938"
                           y3="2.1142"
                           yFract="0.25049763"
                           z3="6.34584"
                           zFract="0.28559136"/>
                     <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="2.09494"
                           xFract="0.24821564"
                           y3="0.01238"
                           yFract="0.00146682"
                           z3="6.22202"
                           zFract="0.2800189"/>
                     <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="0.01394"
                           xFract="0.00165166"
                           y3="-0.02321"
                           yFract="-0.00275"
                           z3="4.17618"
                           zFract="0.18794689"/>
                     <atom elementType="O"
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                           xFract="0.00475474"
                           y3="-0.0367"
                           yFract="-0.00434834"
                           z3="8.43675"
                           zFract="0.37969172"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23987322"
                           y3="2.12353"
                           yFract="0.25160308"
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                           xFract="0.24680569"
                           y3="2.16496"
                           yFract="0.25651185"
                           z3="8.5251"
                           zFract="0.38366787"/>
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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="0.50357227"
                           y3="2.18895"
                           yFract="0.25935427"
                           z3="6.35564"
                           zFract="0.2860324"/>
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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="0.75397393"
                           y3="0.01153"
                           yFract="0.00136611"
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                           zFract="0.28789829"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49469313"
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                           yFract="-0.00715758"
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                           zFract="0.19092169"/>
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                           xFract="0.50125711"
                           y3="0.04598"
                           yFract="0.00544787"
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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="6.38469"
                           xFract="0.75647986"
                           y3="2.15528"
                           yFract="0.25536493"
                           z3="4.21257"
                           zFract="0.18958461"/>
                     <atom elementType="O"
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                           x3="6.38128"
                           xFract="0.75607583"
                           y3="2.13574"
                           yFract="0.25304976"
                           z3="8.58901"
                           zFract="0.3865441"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27964"
                           xFract="0.50706635"
                           y3="4.34122"
                           yFract="0.51436256"
                           z3="9.84777"
                           zFract="0.44319397"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22916"
                           xFract="0.50108531"
                           y3="4.22786"
                           yFract="0.50093128"
                           z3="6.13704"
                           zFract="0.27619442"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36241"
                           xFract="0.75384005"
                           y3="4.19429"
                           yFract="0.49695379"
                           z3="8.41286"
                           zFract="0.37861656"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01784"
                           xFract="-0.00211374"
                           y3="2.11542"
                           yFract="0.25064218"
                           z3="8.42888"
                           zFract="0.37933753"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04617"
                           xFract="-0.00547038"
                           y3="6.27716"
                           yFract="0.74373934"
                           z3="8.46214"
                           zFract="0.38083438"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0217"
                           xFract="0.00257109"
                           y3="-0.02499"
                           yFract="-0.0029609"
                           z3="6.3334"
                           zFract="0.2850315"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09926"
                           xFract="0.24872749"
                           y3="4.2129"
                           yFract="0.49915877"
                           z3="4.16711"
                           zFract="0.1875387"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01551"
                           xFract="-0.00183768"
                           y3="6.32513"
                           yFract="0.74942299"
                           z3="4.20295"
                           zFract="0.18915167"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23533"
                           xFract="0.50181635"
                           y3="6.33539"
                           yFract="0.75063863"
                           z3="4.17952"
                           zFract="0.18809721"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09145"
                           xFract="0.24780213"
                           y3="-0.02022"
                           yFract="-0.00239573"
                           z3="4.19008"
                           zFract="0.18857246"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0289"
                           xFract="-0.00342417"
                           y3="2.07795"
                           yFract="0.24620261"
                           z3="4.20182"
                           zFract="0.18910081"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22803"
                           xFract="0.50095142"
                           y3="2.06724"
                           yFract="0.24493365"
                           z3="8.42603"
                           zFract="0.37920927"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31124"
                           xFract="0.74777725"
                           y3="4.20792"
                           yFract="0.49856872"
                           z3="4.20264"
                           zFract="0.18913771"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00434"
                           xFract="0.00051422"
                           y3="4.25261"
                           yFract="0.50386374"
                           z3="6.29009"
                           zFract="0.28308236"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10569"
                           xFract="0.24948934"
                           y3="-0.0041"
                           yFract="-0.00048578"
                           z3="8.69506"
                           zFract="0.39131683"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32528"
                           xFract="0.74944076"
                           y3="0.02028"
                           yFract="0.00240284"
                           z3="4.2445"
                           zFract="0.1910216"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33557"
                           xFract="0.75065995"
                           y3="6.33913"
                           yFract="0.75108175"
                           z3="6.37818"
                           zFract="0.2870468"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34707"
                           xFract="0.75202251"
                           y3="2.10465"
                           yFract="0.24936611"
                           z3="6.36384"
                           zFract="0.28640144"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19028"
                           xFract="0.49647867"
                           y3="6.43642"
                           yFract="0.762609"
                           z3="8.55526"
                           zFract="0.3850252"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23575"
                           xFract="0.50186611"
                           y3="2.05062"
                           yFract="0.24296445"
                           z3="4.1853"
                           zFract="0.18835734"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36303"
                           xFract="0.75391351"
                           y3="-0.00202"
                           yFract="-0.00023934"
                           z3="8.50628"
                           zFract="0.38282088"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22527"
                           xFract="0.50062441"
                           y3="-0.04547"
                           yFract="-0.00538744"
                           z3="6.36384"
                           zFract="0.28640144"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1441"
                           xFract="0.25404028"
                           y3="6.37641"
                           yFract="0.75549882"
                           z3="6.39449"
                           zFract="0.28778083"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12232"
                           xFract="0.25145972"
                           y3="2.06846"
                           yFract="0.2450782"
                           z3="6.31578"
                           zFract="0.28423852"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01091"
                           xFract="0.23825948"
                           y3="4.20537"
                           yFract="0.49826659"
                           z3="8.43469"
                           zFract="0.37959901"/>
                     <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="-0.01487"
                           xFract="-0.00176185"
                           y3="2.10683"
                           yFract="0.24962441"
                           z3="6.33496"
                           zFract="0.28510171"/>
                     <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="2.10464"
                           xFract="0.24936493"
                           y3="0.00861"
                           yFract="0.00102014"
                           z3="6.22916"
                           zFract="0.28034023"/>
                     <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="0.00485"
                           xFract="0.00057464"
                           y3="-0.02317"
                           yFract="-0.00274526"
                           z3="4.17553"
                           zFract="0.18791764"/>
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                           id="a48"
                           x3="0.05909"
                           xFract="0.00700118"
                           y3="-0.04623"
                           yFract="-0.00547749"
                           z3="8.44515"
                           zFract="0.38006976"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24087559"
                           y3="2.12209"
                           yFract="0.25143246"
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                           zFract="0.18793924"/>
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                           xFract="0.24657464"
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                           yFract="0.25622867"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.25968957"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
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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="0.50661493"
                           y3="4.3365"
                           yFract="0.51380332"
                           z3="9.82446"
                           zFract="0.44214491"/>
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                           xFract="0.50121564"
                           y3="4.22999"
                           yFract="0.50118365"
                           z3="6.14308"
                           zFract="0.27646625"/>
                     <atom elementType="Ni"
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                           x3="6.36429"
                           xFract="0.7540628"
                           y3="4.19495"
                           yFract="0.49703199"
                           z3="8.40645"
                           zFract="0.37832808"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01749"
                           xFract="-0.00207227"
                           y3="2.11105"
                           yFract="0.25012441"
                           z3="8.42432"
                           zFract="0.37913231"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04495"
                           xFract="-0.00532583"
                           y3="6.28627"
                           yFract="0.74481872"
                           z3="8.45872"
                           zFract="0.38068047"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02089"
                           xFract="0.00247512"
                           y3="-0.02386"
                           yFract="-0.00282701"
                           z3="6.33297"
                           zFract="0.28501215"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09977"
                           xFract="0.24878791"
                           y3="4.21311"
                           yFract="0.49918365"
                           z3="4.16863"
                           zFract="0.18760711"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01616"
                           xFract="-0.00191469"
                           y3="6.32764"
                           yFract="0.74972038"
                           z3="4.20173"
                           zFract="0.18909676"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23575"
                           xFract="0.50186611"
                           y3="6.33706"
                           yFract="0.75083649"
                           z3="4.17655"
                           zFract="0.18796355"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09193"
                           xFract="0.247859"
                           y3="-0.01852"
                           yFract="-0.00219431"
                           z3="4.18506"
                           zFract="0.18834653"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02819"
                           xFract="-0.00334005"
                           y3="2.07655"
                           yFract="0.24603673"
                           z3="4.20123"
                           zFract="0.18907426"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22724"
                           xFract="0.50085782"
                           y3="2.0653"
                           yFract="0.24470379"
                           z3="8.42098"
                           zFract="0.378982"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31253"
                           xFract="0.74793009"
                           y3="4.20848"
                           yFract="0.49863507"
                           z3="4.20438"
                           zFract="0.18921602"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00431"
                           xFract="0.00051066"
                           y3="4.25248"
                           yFract="0.50384834"
                           z3="6.28733"
                           zFract="0.28295815"/>
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                           id="a22"
                           x3="2.10192"
                           xFract="0.24904265"
                           y3="-0.00642"
                           yFract="-0.00076066"
                           z3="8.68673"
                           zFract="0.39094194"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32645"
                           xFract="0.74957938"
                           y3="0.0201"
                           yFract="0.00238152"
                           z3="4.24068"
                           zFract="0.19084968"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33338"
                           xFract="0.75040047"
                           y3="6.33877"
                           yFract="0.7510391"
                           z3="6.37513"
                           zFract="0.28690954"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34657"
                           xFract="0.75196327"
                           y3="2.10494"
                           yFract="0.24940047"
                           z3="6.36187"
                           zFract="0.28631278"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19103"
                           xFract="0.49656754"
                           y3="6.43995"
                           yFract="0.76302725"
                           z3="8.55058"
                           zFract="0.38481458"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23527"
                           xFract="0.50180924"
                           y3="2.05252"
                           yFract="0.24318957"
                           z3="4.18669"
                           zFract="0.18841989"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36537"
                           xFract="0.75419076"
                           y3="-0.00236"
                           yFract="-0.00027962"
                           z3="8.50162"
                           zFract="0.38261116"/>
                     <atom elementType="Zn"
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                           x3="4.22481"
                           xFract="0.50056991"
                           y3="-0.04615"
                           yFract="-0.00546801"
                           z3="6.35517"
                           zFract="0.28601125"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14351"
                           xFract="0.25397038"
                           y3="6.37492"
                           yFract="0.75532227"
                           z3="6.39145"
                           zFract="0.28764401"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.12185"
                           xFract="0.25140403"
                           y3="2.07021"
                           yFract="0.24528555"
                           z3="6.31657"
                           zFract="0.28427408"/>
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                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a72" 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.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>
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                           x3="4.27619"
                           xFract="0.50665758"
                           y3="4.33147"
                           yFract="0.51320735"
                           z3="9.81387"
                           zFract="0.44166832"/>
                     <atom elementType="Ni"
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                           x3="4.23271"
                           xFract="0.50150592"
                           y3="4.23024"
                           yFract="0.50121327"
                           z3="6.15406"
                           zFract="0.2769604"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36993"
                           xFract="0.75473104"
                           y3="4.19772"
                           yFract="0.49736019"
                           z3="8.40296"
                           zFract="0.37817102"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01797"
                           xFract="-0.00212915"
                           y3="2.10505"
                           yFract="0.24941351"
                           z3="8.4201"
                           zFract="0.37894239"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04466"
                           xFract="-0.00529147"
                           y3="6.29799"
                           yFract="0.74620735"
                           z3="8.45942"
                           zFract="0.38071197"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01972"
                           xFract="0.00233649"
                           y3="-0.02239"
                           yFract="-0.00265284"
                           z3="6.34179"
                           zFract="0.28540909"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09985"
                           xFract="0.24879739"
                           y3="4.21311"
                           yFract="0.49918365"
                           z3="4.17178"
                           zFract="0.18774887"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01732"
                           xFract="-0.00205213"
                           y3="6.32886"
                           yFract="0.74986493"
                           z3="4.20093"
                           zFract="0.18906076"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23381"
                           xFract="0.50163626"
                           y3="6.34175"
                           yFract="0.75139218"
                           z3="4.1831"
                           zFract="0.18825833"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09438"
                           xFract="0.24814929"
                           y3="-0.01866"
                           yFract="-0.0022109"
                           z3="4.18637"
                           zFract="0.18840549"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02713"
                           xFract="-0.00321445"
                           y3="2.07679"
                           yFract="0.24606517"
                           z3="4.20075"
                           zFract="0.18905266"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22757"
                           xFract="0.50089692"
                           y3="2.06511"
                           yFract="0.24468128"
                           z3="8.41769"
                           zFract="0.37883393"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31541"
                           xFract="0.74827133"
                           y3="4.20848"
                           yFract="0.49863507"
                           z3="4.20712"
                           zFract="0.18933933"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0036"
                           xFract="0.00042654"
                           y3="4.25119"
                           yFract="0.5036955"
                           z3="6.28245"
                           zFract="0.28273852"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10152"
                           xFract="0.24899526"
                           y3="-0.00647"
                           yFract="-0.00076659"
                           z3="8.68047"
                           zFract="0.39066022"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32513"
                           xFract="0.74942299"
                           y3="0.0175"
                           yFract="0.00207346"
                           z3="4.24066"
                           zFract="0.19084878"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33316"
                           xFract="0.75037441"
                           y3="6.33831"
                           yFract="0.7509846"
                           z3="6.37648"
                           zFract="0.2869703"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34583"
                           xFract="0.75187559"
                           y3="2.10495"
                           yFract="0.24940166"
                           z3="6.36158"
                           zFract="0.28629973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19243"
                           xFract="0.49673341"
                           y3="6.44344"
                           yFract="0.76344076"
                           z3="8.54925"
                           zFract="0.38475473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23418"
                           xFract="0.50168009"
                           y3="2.05102"
                           yFract="0.24301185"
                           z3="4.18897"
                           zFract="0.1885225"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36865"
                           xFract="0.75457938"
                           y3="-0.00431"
                           yFract="-0.00051066"
                           z3="8.49986"
                           zFract="0.38253195"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2247"
                           xFract="0.50055687"
                           y3="-0.04376"
                           yFract="-0.00518483"
                           z3="6.35491"
                           zFract="0.28599955"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14178"
                           xFract="0.2537654"
                           y3="6.37289"
                           yFract="0.75508175"
                           z3="6.39076"
                           zFract="0.28761296"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12228"
                           xFract="0.25145498"
                           y3="2.07117"
                           yFract="0.24539929"
                           z3="6.31804"
                           zFract="0.28434023"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.00775"
                           xFract="0.23788507"
                           y3="4.20734"
                           yFract="0.4985"
                           z3="8.43153"
                           zFract="0.3794568"/>
                     <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="-0.01791"
                           xFract="-0.00212204"
                           y3="2.10945"
                           yFract="0.24993483"
                           z3="6.3413"
                           zFract="0.28538704"/>
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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="2.10059"
                           xFract="0.24888507"
                           y3="0.00845"
                           yFract="0.00100118"
                           z3="6.2260"
                           zFract="0.28019802"/>
                     <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="0.00872"
                           xFract="0.00103318"
                           y3="-0.02168"
                           yFract="-0.00256872"
                           z3="4.17765"
                           zFract="0.18801305"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05272"
                           xFract="0.00624645"
                           y3="-0.04601"
                           yFract="-0.00545142"
                           z3="8.4419"
                           zFract="0.37992349"/>
                     <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="2.03145"
                           xFract="0.24069313"
                           y3="2.12004"
                           yFract="0.25118957"
                           z3="4.17387"
                           zFract="0.18784293"/>
                     <atom elementType="O"
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                           x3="2.08389"
                           xFract="0.2469064"
                           y3="2.16832"
                           yFract="0.25690995"
                           z3="8.51959"
                           zFract="0.38341989"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25054"
                           xFract="0.50361848"
                           y3="2.19155"
                           yFract="0.25966232"
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a24 a55" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27673"
                           xFract="0.50672156"
                           y3="4.32954"
                           yFract="0.51297867"
                           z3="9.82262"
                           zFract="0.44206211"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23514"
                           xFract="0.50179384"
                           y3="4.23048"
                           yFract="0.50124171"
                           z3="6.16387"
                           zFract="0.27740189"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37546"
                           xFract="0.75538626"
                           y3="4.20069"
                           yFract="0.49771209"
                           z3="8.40018"
                           zFract="0.3780459"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01845"
                           xFract="-0.00218602"
                           y3="2.09967"
                           yFract="0.24877607"
                           z3="8.41607"
                           zFract="0.37876103"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04433"
                           xFract="-0.00525237"
                           y3="6.30862"
                           yFract="0.74746682"
                           z3="8.46033"
                           zFract="0.38075293"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01863"
                           xFract="0.00220735"
                           y3="-0.02096"
                           yFract="-0.00248341"
                           z3="6.35045"
                           zFract="0.28579883"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10033"
                           xFract="0.24885427"
                           y3="4.21312"
                           yFract="0.49918483"
                           z3="4.17488"
                           zFract="0.18788839"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01844"
                           xFract="-0.00218483"
                           y3="6.33031"
                           yFract="0.75003673"
                           z3="4.20044"
                           zFract="0.1890387"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23182"
                           xFract="0.50140047"
                           y3="6.34574"
                           yFract="0.75186493"
                           z3="4.18975"
                           zFract="0.18855761"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09666"
                           xFract="0.24841943"
                           y3="-0.01885"
                           yFract="-0.00223341"
                           z3="4.18795"
                           zFract="0.1884766"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02608"
                           xFract="-0.00309005"
                           y3="2.07681"
                           yFract="0.24606754"
                           z3="4.20038"
                           zFract="0.189036"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22803"
                           xFract="0.50095142"
                           y3="2.06484"
                           yFract="0.24464929"
                           z3="8.41537"
                           zFract="0.37872952"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31775"
                           xFract="0.74854858"
                           y3="4.20852"
                           yFract="0.49863981"
                           z3="4.20979"
                           zFract="0.1894595"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00296"
                           xFract="0.00035071"
                           y3="4.24997"
                           yFract="0.50355095"
                           z3="6.27859"
                           zFract="0.28256481"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10145"
                           xFract="0.24898697"
                           y3="-0.0064"
                           yFract="-0.00075829"
                           z3="8.67417"
                           zFract="0.39037669"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32395"
                           xFract="0.74928318"
                           y3="0.01478"
                           yFract="0.00175118"
                           z3="4.24087"
                           zFract="0.19085824"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33318"
                           xFract="0.75037678"
                           y3="6.33786"
                           yFract="0.75093128"
                           z3="6.37801"
                           zFract="0.28703915"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3451"
                           xFract="0.7517891"
                           y3="2.10489"
                           yFract="0.24939455"
                           z3="6.36133"
                           zFract="0.28628848"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19384"
                           xFract="0.49690047"
                           y3="6.44635"
                           yFract="0.76378555"
                           z3="8.54832"
                           zFract="0.38471287"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2331"
                           xFract="0.50155213"
                           y3="2.04973"
                           yFract="0.242859"
                           z3="4.19142"
                           zFract="0.18863276"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37151"
                           xFract="0.75491825"
                           y3="-0.00613"
                           yFract="-0.0007263"
                           z3="8.49842"
                           zFract="0.38246715"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22461"
                           xFract="0.50054621"
                           y3="-0.04121"
                           yFract="-0.0048827"
                           z3="6.35538"
                           zFract="0.2860207"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13987"
                           xFract="0.2535391"
                           y3="6.37082"
                           yFract="0.75483649"
                           z3="6.39027"
                           zFract="0.28759091"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12274"
                           xFract="0.25150948"
                           y3="2.07206"
                           yFract="0.24550474"
                           z3="6.31954"
                           zFract="0.28440774"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.00763"
                           xFract="0.23787085"
                           y3="4.20859"
                           yFract="0.4986481"
                           z3="8.43079"
                           zFract="0.37942349"/>
                     <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="-0.01887"
                           xFract="-0.00223578"
                           y3="2.10972"
                           yFract="0.24996682"
                           z3="6.34441"
                           zFract="0.285527"/>
                     <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="2.09948"
                           xFract="0.24875355"
                           y3="0.00726"
                           yFract="0.00086019"
                           z3="6.2253"
                           zFract="0.28016652"/>
                     <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="0.00976"
                           xFract="0.0011564"
                           y3="-0.02014"
                           yFract="-0.00238626"
                           z3="4.17976"
                           zFract="0.18810801"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00617536"
                           y3="-0.04879"
                           yFract="-0.00578081"
                           z3="8.44139"
                           zFract="0.37990054"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24082583"
                           y3="2.11753"
                           yFract="0.25089218"
                           z3="4.17349"
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                           xFract="0.24718246"
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                           yFract="0.25751066"
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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="0.50372275"
                           y3="2.19225"
                           yFract="0.25974526"
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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="0.0000"
                           yFract="0.0000"
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                           xFract="0.49507464"
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                           xFract="0.49916943"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75583886"
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                           yFract="0.25443602"
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                           zFract="0.18928533"/>
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                           xFract="0.75583175"
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                           yFract="0.25212204"
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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="-0.00064692"
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                           yFract="0.75148223"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1237"
                           xFract="0.25162322"
                           y3="4.20892"
                           yFract="0.4986872"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.26">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.74935664"
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                           yFract="0.4991872"
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                           xFract="0.50104739"
                           y3="6.35171"
                           yFract="0.75257227"
                           z3="4.19972"
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                           yFract="0.24460071"
                           z3="8.41188"
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                           y3="4.2200"
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                           yFract="0.49864692"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           y3="0.01068"
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                           y3="6.33718"
                           yFract="0.75085071"
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                           y3="2.1048"
                           yFract="0.24938389"
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                           y3="6.45071"
                           yFract="0.76430213"
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                           zFract="0.38464986"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.04778"
                           yFract="0.24262796"
                           z3="4.19509"
                           zFract="0.18879793"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.2772"
                           xFract="0.50677725"
                           y3="4.32784"
                           yFract="0.51277725"
                           z3="9.83026"
                           zFract="0.44240594"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23726"
                           xFract="0.50204502"
                           y3="4.23069"
                           yFract="0.50126659"
                           z3="6.17246"
                           zFract="0.27778848"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3803"
                           xFract="0.75595972"
                           y3="4.20329"
                           yFract="0.49802014"
                           z3="8.39775"
                           zFract="0.37793654"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01887"
                           xFract="-0.00223578"
                           y3="2.09496"
                           yFract="0.24821801"
                           z3="8.41255"
                           zFract="0.37860261"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04404"
                           xFract="-0.00521801"
                           y3="6.31792"
                           yFract="0.74856872"
                           z3="8.46113"
                           zFract="0.38078893"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01768"
                           xFract="0.00209479"
                           y3="-0.01971"
                           yFract="-0.00233531"
                           z3="6.35803"
                           zFract="0.28613996"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10075"
                           xFract="0.24890403"
                           y3="4.21313"
                           yFract="0.49918602"
                           z3="4.17758"
                           zFract="0.1880099"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01941"
                           xFract="-0.00229976"
                           y3="6.33157"
                           yFract="0.75018602"
                           z3="4.2000"
                           zFract="0.1890189"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23008"
                           xFract="0.50119431"
                           y3="6.34922"
                           yFract="0.75227725"
                           z3="4.19557"
                           zFract="0.18881953"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09866"
                           xFract="0.2486564"
                           y3="-0.01902"
                           yFract="-0.00225355"
                           z3="4.18932"
                           zFract="0.18853825"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02516"
                           xFract="-0.00298104"
                           y3="2.07683"
                           yFract="0.24606991"
                           z3="4.20006"
                           zFract="0.1890216"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22843"
                           xFract="0.50099882"
                           y3="2.0646"
                           yFract="0.24462085"
                           z3="8.41333"
                           zFract="0.37863771"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31979"
                           xFract="0.74879028"
                           y3="4.20855"
                           yFract="0.49864336"
                           z3="4.21213"
                           zFract="0.18956481"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0024"
                           xFract="0.00028436"
                           y3="4.2489"
                           yFract="0.50342417"
                           z3="6.27522"
                           zFract="0.28241314"/>
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                           x3="2.10139"
                           xFract="0.24897986"
                           y3="-0.00634"
                           yFract="-0.00075118"
                           z3="8.66866"
                           zFract="0.39012871"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32292"
                           xFract="0.74916114"
                           y3="0.01239"
                           yFract="0.00146801"
                           z3="4.24106"
                           zFract="0.19086679"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33319"
                           xFract="0.75037796"
                           y3="6.33746"
                           yFract="0.75088389"
                           z3="6.37936"
                           zFract="0.28709991"/>
                     <atom elementType="Cu"
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                           x3="6.34446"
                           xFract="0.75171327"
                           y3="2.10484"
                           yFract="0.24938863"
                           z3="6.36112"
                           zFract="0.28627903"/>
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                           id="a27"
                           x3="4.19508"
                           xFract="0.49704739"
                           y3="6.4489"
                           yFract="0.76408768"
                           z3="8.5475"
                           zFract="0.38467597"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23216"
                           xFract="0.50144076"
                           y3="2.04859"
                           yFract="0.24272393"
                           z3="4.19356"
                           zFract="0.18872907"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.37402"
                           xFract="0.75521564"
                           y3="-0.00772"
                           yFract="-0.00091469"
                           z3="8.49716"
                           zFract="0.38241044"/>
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                           xFract="0.50053673"
                           y3="-0.03899"
                           yFract="-0.00461967"
                           z3="6.35579"
                           zFract="0.28603915"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25334123"
                           y3="6.36901"
                           yFract="0.75462204"
                           z3="6.38984"
                           zFract="0.28757156"/>
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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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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.25155806"
                           y3="2.07285"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23785782"
                           y3="4.20969"
                           yFract="0.49877844"
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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.28">
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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="0.5068045"
                           y3="4.32766"
                           yFract="0.51275592"
                           z3="9.8330"
                           zFract="0.44252925"/>
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                           xFract="0.50204147"
                           y3="4.2307"
                           yFract="0.50126777"
                           z3="6.17166"
                           zFract="0.27775248"/>
                     <atom elementType="Ni"
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                           x3="6.38039"
                           xFract="0.75597038"
                           y3="4.20358"
                           yFract="0.4980545"
                           z3="8.39833"
                           zFract="0.37796265"/>
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                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="-0.0188"
                           xFract="-0.00222749"
                           y3="2.09552"
                           yFract="0.24828436"
                           z3="8.41265"
                           zFract="0.37860711"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="-0.0052109"
                           y3="6.31707"
                           yFract="0.74846801"
                           z3="8.46131"
                           zFract="0.38079703"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01776"
                           xFract="0.00210427"
                           y3="-0.01973"
                           yFract="-0.00233768"
                           z3="6.3579"
                           zFract="0.28613411"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10133"
                           xFract="0.24897275"
                           y3="4.21321"
                           yFract="0.4991955"
                           z3="4.17769"
                           zFract="0.18801485"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01943"
                           xFract="-0.00230213"
                           y3="6.33199"
                           yFract="0.75023578"
                           z3="4.20038"
                           zFract="0.189036"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23005"
                           xFract="0.50119076"
                           y3="6.34843"
                           yFract="0.75218365"
                           z3="4.19565"
                           zFract="0.18882313"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09845"
                           xFract="0.24863152"
                           y3="-0.01906"
                           yFract="-0.00225829"
                           z3="4.18942"
                           zFract="0.18854275"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02515"
                           xFract="-0.00297986"
                           y3="2.07643"
                           yFract="0.24602251"
                           z3="4.20019"
                           zFract="0.18902745"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22859"
                           xFract="0.50101777"
                           y3="2.06415"
                           yFract="0.24456754"
                           z3="8.41449"
                           zFract="0.37868992"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31918"
                           xFract="0.74871801"
                           y3="4.20866"
                           yFract="0.4986564"
                           z3="4.21221"
                           zFract="0.18956841"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00247"
                           xFract="0.00029265"
                           y3="4.24897"
                           yFract="0.50343246"
                           z3="6.27645"
                           zFract="0.2824685"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10166"
                           xFract="0.24901185"
                           y3="-0.00627"
                           yFract="-0.00074289"
                           z3="8.66803"
                           zFract="0.39010036"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32316"
                           xFract="0.74918957"
                           y3="0.01212"
                           yFract="0.00143602"
                           z3="4.24122"
                           zFract="0.19087399"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33339"
                           xFract="0.75040166"
                           y3="6.33745"
                           yFract="0.7508827"
                           z3="6.37948"
                           zFract="0.28710531"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34442"
                           xFract="0.75170853"
                           y3="2.10476"
                           yFract="0.24937915"
                           z3="6.36109"
                           zFract="0.28627768"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19515"
                           xFract="0.49705569"
                           y3="6.44819"
                           yFract="0.76400355"
                           z3="8.54784"
                           zFract="0.38469127"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23216"
                           xFract="0.50144076"
                           y3="2.04896"
                           yFract="0.24276777"
                           z3="4.19392"
                           zFract="0.18874527"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37358"
                           xFract="0.75516351"
                           y3="-0.00759"
                           yFract="-0.00089929"
                           z3="8.49735"
                           zFract="0.38241899"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2245"
                           xFract="0.50053318"
                           y3="-0.03877"
                           yFract="-0.0045936"
                           z3="6.35634"
                           zFract="0.28606391"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13789"
                           xFract="0.2533045"
                           y3="6.36875"
                           yFract="0.75459123"
                           z3="6.38996"
                           zFract="0.28757696"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12323"
                           xFract="0.25156754"
                           y3="2.07292"
                           yFract="0.24560664"
                           z3="6.32106"
                           zFract="0.28447615"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.00724"
                           xFract="0.23782464"
                           y3="4.20997"
                           yFract="0.49881161"
                           z3="8.43057"
                           zFract="0.37941359"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01974"
                           xFract="-0.00233886"
                           y3="2.10978"
                           yFract="0.24997393"
                           z3="6.34715"
                           zFract="0.28565032"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09858"
                           xFract="0.24864692"
                           y3="0.00632"
                           yFract="0.00074882"
                           z3="6.22518"
                           zFract="0.28016112"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a34 a53" order="S"/>
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                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
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                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
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                     <bond atomRefs2="a41 a71" order="S"/>
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                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.30">
                  <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="4.27843"
                           xFract="0.50692299"
                           y3="4.32692"
                           yFract="0.51266825"
                           z3="9.84463"
                           zFract="0.44305266"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23713"
                           xFract="0.50202962"
                           y3="4.23077"
                           yFract="0.50127607"
                           z3="6.16825"
                           zFract="0.27759901"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.38075"
                           xFract="0.75601303"
                           y3="4.20479"
                           yFract="0.49819787"
                           z3="8.40077"
                           zFract="0.37807246"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01853"
                           xFract="-0.0021955"
                           y3="2.09792"
                           yFract="0.24856872"
                           z3="8.41308"
                           zFract="0.37862646"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04374"
                           xFract="-0.00518246"
                           y3="6.31342"
                           yFract="0.74803555"
                           z3="8.46208"
                           zFract="0.38083168"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0181"
                           xFract="0.00214455"
                           y3="-0.01977"
                           yFract="-0.00234242"
                           z3="6.35734"
                           zFract="0.28610891"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10382"
                           xFract="0.24926777"
                           y3="4.21354"
                           yFract="0.4992346"
                           z3="4.17817"
                           zFract="0.18803645"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01947"
                           xFract="-0.00230687"
                           y3="6.33377"
                           yFract="0.75044668"
                           z3="4.20198"
                           zFract="0.18910801"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22991"
                           xFract="0.50117417"
                           y3="6.34508"
                           yFract="0.75178673"
                           z3="4.19598"
                           zFract="0.18883798"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09757"
                           xFract="0.24852725"
                           y3="-0.01921"
                           yFract="-0.00227607"
                           z3="4.18982"
                           zFract="0.18856076"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02513"
                           xFract="-0.00297749"
                           y3="2.07474"
                           yFract="0.24582227"
                           z3="4.20076"
                           zFract="0.18905311"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22925"
                           xFract="0.50109597"
                           y3="2.06222"
                           yFract="0.24433886"
                           z3="8.41941"
                           zFract="0.37891134"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31657"
                           xFract="0.74840877"
                           y3="4.2091"
                           yFract="0.49870853"
                           z3="4.21254"
                           zFract="0.18958326"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00279"
                           xFract="0.00033057"
                           y3="4.2493"
                           yFract="0.50347156"
                           z3="6.2817"
                           zFract="0.28270477"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1028"
                           xFract="0.24914692"
                           y3="-0.00598"
                           yFract="-0.00070853"
                           z3="8.66534"
                           zFract="0.3899793"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3242"
                           xFract="0.7493128"
                           y3="0.01096"
                           yFract="0.00129858"
                           z3="4.24191"
                           zFract="0.19090504"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33424"
                           xFract="0.75050237"
                           y3="6.33738"
                           yFract="0.75087441"
                           z3="6.38002"
                           zFract="0.28712961"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34423"
                           xFract="0.75168602"
                           y3="2.10445"
                           yFract="0.24934242"
                           z3="6.36099"
                           zFract="0.28627318"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19544"
                           xFract="0.49709005"
                           y3="6.44517"
                           yFract="0.76364573"
                           z3="8.54929"
                           zFract="0.38475653"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23217"
                           xFract="0.50144194"
                           y3="2.05052"
                           yFract="0.24295261"
                           z3="4.19544"
                           zFract="0.18881368"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3717"
                           xFract="0.75494076"
                           y3="-0.00705"
                           yFract="-0.00083531"
                           z3="8.49816"
                           zFract="0.38245545"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22437"
                           xFract="0.50051777"
                           y3="-0.03783"
                           yFract="-0.00448223"
                           z3="6.35868"
                           zFract="0.28616922"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13658"
                           xFract="0.25314929"
                           y3="6.36762"
                           yFract="0.75445735"
                           z3="6.3905"
                           zFract="0.28760126"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12355"
                           xFract="0.25160545"
                           y3="2.07324"
                           yFract="0.24564455"
                           z3="6.32194"
                           zFract="0.28451575"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.00601"
                           xFract="0.23767891"
                           y3="4.21116"
                           yFract="0.49895261"
                           z3="8.43234"
                           zFract="0.37949325"/>
                     <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="-0.01981"
                           xFract="-0.00234716"
                           y3="2.10902"
                           yFract="0.24988389"
                           z3="6.34727"
                           zFract="0.28565572"/>
                     <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="2.09884"
                           xFract="0.24867773"
                           y3="0.00671"
                           yFract="0.00079502"
                           z3="6.22726"
                           zFract="0.28025473"/>
                     <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="0.01021"
                           xFract="0.00120972"
                           y3="-0.01833"
                           yFract="-0.0021718"
                           z3="4.18272"
                           zFract="0.18824122"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00630687"
                           y3="-0.05223"
                           yFract="-0.00618839"
                           z3="8.44335"
                           zFract="0.37998875"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24119668"
                           y3="2.1148"
                           yFract="0.25056872"
                           z3="4.17538"
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                           xFract="0.24749052"
                           y3="2.17812"
                           yFract="0.25807109"
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                           zFract="0.38339919"/>
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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="0.5037737"
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                           yFract="0.25987796"
                           z3="6.39657"
                           zFract="0.28787444"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75391469"
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                           yFract="0.00146209"
                           z3="6.41208"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49531043"
                           y3="-0.06163"
                           yFract="-0.00730213"
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                           xFract="0.49845735"
                           y3="0.03345"
                           yFract="0.00396327"
                           z3="8.5171"
                           zFract="0.38330783"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.755609"
                           y3="2.14621"
                           yFract="0.25429028"
                           z3="4.20669"
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                           xFract="0.75541588"
                           y3="2.12832"
                           yFract="0.25217062"
                           z3="8.59844"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.32">
                  <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="4.27939"
                           xFract="0.50703673"
                           y3="4.32476"
                           yFract="0.51241232"
                           z3="9.84734"
                           zFract="0.44317462"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23713"
                           xFract="0.50202962"
                           y3="4.23066"
                           yFract="0.50126303"
                           z3="6.16671"
                           zFract="0.2775297"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.38095"
                           xFract="0.75603673"
                           y3="4.20587"
                           yFract="0.49832583"
                           z3="8.40292"
                           zFract="0.37816922"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01831"
                           xFract="-0.00216943"
                           y3="2.09967"
                           yFract="0.24877607"
                           z3="8.41344"
                           zFract="0.37864266"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04353"
                           xFract="-0.00515758"
                           y3="6.31095"
                           yFract="0.74774289"
                           z3="8.4630"
                           zFract="0.38087309"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01835"
                           xFract="0.00217417"
                           y3="-0.01979"
                           yFract="-0.00234479"
                           z3="6.35732"
                           zFract="0.28610801"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10555"
                           xFract="0.24947275"
                           y3="4.21379"
                           yFract="0.49926422"
                           z3="4.17876"
                           zFract="0.18806301"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01951"
                           xFract="-0.00231161"
                           y3="6.3350"
                           yFract="0.75059242"
                           z3="4.20336"
                           zFract="0.18917012"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2297"
                           xFract="0.50114929"
                           y3="6.34288"
                           yFract="0.75152607"
                           z3="4.19665"
                           zFract="0.18886814"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.0971"
                           xFract="0.24847156"
                           y3="-0.01937"
                           yFract="-0.00229502"
                           z3="4.19038"
                           zFract="0.18858596"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02515"
                           xFract="-0.00297986"
                           y3="2.07357"
                           yFract="0.24568365"
                           z3="4.20131"
                           zFract="0.18907786"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22983"
                           xFract="0.50116469"
                           y3="2.06079"
                           yFract="0.24416943"
                           z3="8.42375"
                           zFract="0.37910666"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31486"
                           xFract="0.74820616"
                           y3="4.20933"
                           yFract="0.49873578"
                           z3="4.21306"
                           zFract="0.18960666"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0030"
                           xFract="0.00035545"
                           y3="4.24943"
                           yFract="0.50348697"
                           z3="6.28555"
                           zFract="0.28287804"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10366"
                           xFract="0.24924882"
                           y3="-0.0057"
                           yFract="-0.00067536"
                           z3="8.66278"
                           zFract="0.38986409"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32493"
                           xFract="0.74939929"
                           y3="0.00985"
                           yFract="0.00116706"
                           z3="4.24259"
                           zFract="0.19093564"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33491"
                           xFract="0.75058175"
                           y3="6.33733"
                           yFract="0.75086848"
                           z3="6.38064"
                           zFract="0.28715752"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34394"
                           xFract="0.75165166"
                           y3="2.1042"
                           yFract="0.2493128"
                           z3="6.3610"
                           zFract="0.28627363"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19577"
                           xFract="0.49712915"
                           y3="6.44251"
                           yFract="0.76333057"
                           z3="8.55063"
                           zFract="0.38481683"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23213"
                           xFract="0.5014372"
                           y3="2.05164"
                           yFract="0.24308531"
                           z3="4.19692"
                           zFract="0.18888029"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37025"
                           xFract="0.75476896"
                           y3="-0.00661"
                           yFract="-0.00078318"
                           z3="8.49893"
                           zFract="0.3824901"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22423"
                           xFract="0.50050118"
                           y3="-0.03698"
                           yFract="-0.00438152"
                           z3="6.36072"
                           zFract="0.28626103"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13548"
                           xFract="0.25301896"
                           y3="6.36666"
                           yFract="0.7543436"
                           z3="6.39096"
                           zFract="0.28762196"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12395"
                           xFract="0.25165284"
                           y3="2.07359"
                           yFract="0.24568602"
                           z3="6.32286"
                           zFract="0.28455716"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.00527"
                           xFract="0.23759123"
                           y3="4.21213"
                           yFract="0.49906754"
                           z3="8.43398"
                           zFract="0.37956706"/>
                     <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="-0.01993"
                           xFract="-0.00236137"
                           y3="2.10832"
                           yFract="0.24980095"
                           z3="6.34751"
                           zFract="0.28566652"/>
                     <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="2.09901"
                           xFract="0.24869787"
                           y3="0.00691"
                           yFract="0.00081872"
                           z3="6.22907"
                           zFract="0.28033618"/>
                     <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="0.00998"
                           xFract="0.00118246"
                           y3="-0.0179"
                           yFract="-0.00212085"
                           z3="4.18364"
                           zFract="0.18828263"/>
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                           id="a48"
                           x3="0.0545"
                           xFract="0.00645735"
                           y3="-0.05321"
                           yFract="-0.0063045"
                           z3="8.44504"
                           zFract="0.38006481"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.241391"
                           y3="2.11436"
                           yFract="0.25051659"
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                           zFract="0.18798065"/>
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                           yFract="0.25811848"
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                           xFract="0.5000"
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                           yFract="0.25991706"
                           z3="6.4004"
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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>
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               <molecule id="calculation.position.33">
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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="0.50720735"
                           y3="4.32153"
                           yFract="0.51202962"
                           z3="9.85141"
                           zFract="0.44335779"/>
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                           xFract="0.50202962"
                           y3="4.23049"
                           yFract="0.50124289"
                           z3="6.16439"
                           zFract="0.27742529"/>
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                           xFract="0.75606991"
                           y3="4.20749"
                           yFract="0.49851777"
                           z3="8.40613"
                           zFract="0.37831368"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.01799"
                           xFract="-0.00213152"
                           y3="2.10229"
                           yFract="0.24908649"
                           z3="8.41398"
                           zFract="0.37866697"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="-0.04321"
                           xFract="-0.00511967"
                           y3="6.30725"
                           yFract="0.7473045"
                           z3="8.46438"
                           zFract="0.38093519"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01873"
                           xFract="0.00221919"
                           y3="-0.01983"
                           yFract="-0.00234953"
                           z3="6.3573"
                           zFract="0.28610711"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10815"
                           xFract="0.24978081"
                           y3="4.21417"
                           yFract="0.49930924"
                           z3="4.17965"
                           zFract="0.18810306"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01957"
                           xFract="-0.00231872"
                           y3="6.33683"
                           yFract="0.75080924"
                           z3="4.20542"
                           zFract="0.18926283"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22939"
                           xFract="0.50111256"
                           y3="6.33959"
                           yFract="0.75113626"
                           z3="4.19765"
                           zFract="0.18891314"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.0964"
                           xFract="0.24838863"
                           y3="-0.01962"
                           yFract="-0.00232464"
                           z3="4.19122"
                           zFract="0.18862376"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02519"
                           xFract="-0.0029846"
                           y3="2.07183"
                           yFract="0.24547749"
                           z3="4.20213"
                           zFract="0.18911476"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23069"
                           xFract="0.50126659"
                           y3="2.05865"
                           yFract="0.24391588"
                           z3="8.43027"
                           zFract="0.37940009"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31231"
                           xFract="0.74790403"
                           y3="4.20969"
                           yFract="0.49877844"
                           z3="4.21384"
                           zFract="0.18964176"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00332"
                           xFract="0.00039336"
                           y3="4.24963"
                           yFract="0.50351066"
                           z3="6.29133"
                           zFract="0.28313816"/>
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                           x3="2.10496"
                           xFract="0.24940284"
                           y3="-0.00529"
                           yFract="-0.00062678"
                           z3="8.65894"
                           zFract="0.38969127"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32601"
                           xFract="0.74952725"
                           y3="0.00818"
                           yFract="0.00096919"
                           z3="4.24361"
                           zFract="0.19098155"/>
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                           id="a25"
                           x3="6.33592"
                           xFract="0.75070142"
                           y3="6.33725"
                           yFract="0.750859"
                           z3="6.38156"
                           zFract="0.28719892"/>
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                           id="a26"
                           x3="6.34349"
                           xFract="0.75159834"
                           y3="2.10381"
                           yFract="0.24926659"
                           z3="6.36102"
                           zFract="0.28627453"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19625"
                           xFract="0.49718602"
                           y3="6.43852"
                           yFract="0.76285782"
                           z3="8.55265"
                           zFract="0.38490774"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23207"
                           xFract="0.50143009"
                           y3="2.05332"
                           yFract="0.24328436"
                           z3="4.19915"
                           zFract="0.18898065"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.36808"
                           xFract="0.75451185"
                           y3="-0.00594"
                           yFract="-0.00070379"
                           z3="8.5001"
                           zFract="0.38254275"/>
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                           xFract="0.5004763"
                           y3="-0.03572"
                           yFract="-0.00423223"
                           z3="6.36379"
                           zFract="0.28639919"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.25282227"
                           y3="6.36521"
                           yFract="0.7541718"
                           z3="6.39165"
                           zFract="0.28765302"/>
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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="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25172512"
                           y3="2.07411"
                           yFract="0.24574763"
                           z3="6.32423"
                           zFract="0.28461881"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.00416"
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                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
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                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a40 a72" 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.35">
                  <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="4.28292"
                           xFract="0.50745498"
                           y3="4.3179"
                           yFract="0.51159953"
                           z3="9.86454"
                           zFract="0.44394869"/>
                     <atom elementType="Ni"
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                           x3="4.23764"
                           xFract="0.50209005"
                           y3="4.2294"
                           yFract="0.50111374"
                           z3="6.17062"
                           zFract="0.27770567"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.38013"
                           xFract="0.75593957"
                           y3="4.20932"
                           yFract="0.4987346"
                           z3="8.41017"
                           zFract="0.3784955"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.0180"
                           xFract="-0.0021327"
                           y3="2.10312"
                           yFract="0.24918483"
                           z3="8.41477"
                           zFract="0.37870252"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04274"
                           xFract="-0.00506398"
                           y3="6.3072"
                           yFract="0.74729858"
                           z3="8.46758"
                           zFract="0.38107921"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01886"
                           xFract="0.0022346"
                           y3="-0.01981"
                           yFract="-0.00234716"
                           z3="6.35993"
                           zFract="0.28622547"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10829"
                           xFract="0.24979739"
                           y3="4.21431"
                           yFract="0.49932583"
                           z3="4.18151"
                           zFract="0.18818677"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0195"
                           xFract="-0.00231043"
                           y3="6.33666"
                           yFract="0.7507891"
                           z3="4.20751"
                           zFract="0.18935689"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22865"
                           xFract="0.50102488"
                           y3="6.34045"
                           yFract="0.75123815"
                           z3="4.20069"
                           zFract="0.18904995"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09735"
                           xFract="0.24850118"
                           y3="-0.02006"
                           yFract="-0.00237678"
                           z3="4.19333"
                           zFract="0.18871872"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02546"
                           xFract="-0.00301659"
                           y3="2.07185"
                           yFract="0.24547986"
                           z3="4.20338"
                           zFract="0.18917102"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23154"
                           xFract="0.5013673"
                           y3="2.05863"
                           yFract="0.24391351"
                           z3="8.43794"
                           zFract="0.37974527"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31302"
                           xFract="0.74798815"
                           y3="4.2093"
                           yFract="0.49873223"
                           z3="4.21587"
                           zFract="0.18973312"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00336"
                           xFract="0.0003981"
                           y3="4.24902"
                           yFract="0.50343839"
                           z3="6.29331"
                           zFract="0.28322727"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10551"
                           xFract="0.24946801"
                           y3="-0.0048"
                           yFract="-0.00056872"
                           z3="8.65405"
                           zFract="0.3894712"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32616"
                           xFract="0.74954502"
                           y3="0.00579"
                           yFract="0.00068602"
                           z3="4.24523"
                           zFract="0.19105446"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33653"
                           xFract="0.7507737"
                           y3="6.33723"
                           yFract="0.75085664"
                           z3="6.38345"
                           zFract="0.28728398"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34222"
                           xFract="0.75144787"
                           y3="2.10345"
                           yFract="0.24922393"
                           z3="6.36185"
                           zFract="0.28631188"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19716"
                           xFract="0.49729384"
                           y3="6.43372"
                           yFract="0.7622891"
                           z3="8.55549"
                           zFract="0.38503555"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23178"
                           xFract="0.50139573"
                           y3="2.0537"
                           yFract="0.24332938"
                           z3="4.20248"
                           zFract="0.18913051"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36697"
                           xFract="0.75438033"
                           y3="-0.00534"
                           yFract="-0.0006327"
                           z3="8.50199"
                           zFract="0.38262781"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22362"
                           xFract="0.50042891"
                           y3="-0.03432"
                           yFract="-0.00406635"
                           z3="6.36733"
                           zFract="0.28655851"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13246"
                           xFract="0.25266114"
                           y3="6.36389"
                           yFract="0.7540154"
                           z3="6.39239"
                           zFract="0.28768632"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12598"
                           xFract="0.25189336"
                           y3="2.07497"
                           yFract="0.24584953"
                           z3="6.32659"
                           zFract="0.28472502"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.00529"
                           xFract="0.2375936"
                           y3="4.21462"
                           yFract="0.49936256"
                           z3="8.43993"
                           zFract="0.37983483"/>
                     <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="-0.02057"
                           xFract="-0.0024372"
                           y3="2.10623"
                           yFract="0.24955332"
                           z3="6.34901"
                           zFract="0.28573402"/>
                     <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="2.09917"
                           xFract="0.24871682"
                           y3="0.00679"
                           yFract="0.0008045"
                           z3="6.23453"
                           zFract="0.28058191"/>
                     <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="0.00961"
                           xFract="0.00113863"
                           y3="-0.01617"
                           yFract="-0.00191588"
                           z3="4.18683"
                           zFract="0.18842619"/>
                     <atom elementType="O"
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                           x3="0.05886"
                           xFract="0.00697393"
                           y3="-0.05772"
                           yFract="-0.00683886"
                           z3="8.44988"
                           zFract="0.38028263"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.04347"
                           xFract="0.2421173"
                           y3="2.11288"
                           yFract="0.25034123"
                           z3="4.18124"
                           zFract="0.18817462"/>
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                           x3="2.0897"
                           xFract="0.24759479"
                           y3="2.18105"
                           yFract="0.25841825"
                           z3="8.51724"
                           zFract="0.38331413"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25193"
                           xFract="0.50378318"
                           y3="2.19486"
                           yFract="0.2600545"
                           z3="6.41495"
                           zFract="0.28870162"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75372867"
                           y3="0.01227"
                           yFract="0.00145379"
                           z3="6.41918"
                           zFract="0.28889199"/>
                     <atom elementType="O"
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                           x3="4.2200"
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                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.37">
                  <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="4.29232"
                           xFract="0.50856872"
                           y3="4.30155"
                           yFract="0.50966232"
                           z3="9.92365"
                           zFract="0.44660891"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23994"
                           xFract="0.50236256"
                           y3="4.22451"
                           yFract="0.50053436"
                           z3="6.19865"
                           zFract="0.27896715"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37519"
                           xFract="0.75535427"
                           y3="4.21755"
                           yFract="0.49970972"
                           z3="8.42832"
                           zFract="0.37931233"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01807"
                           xFract="-0.002141"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="8.41833"
                           zFract="0.37886274"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04059"
                           xFract="-0.00480924"
                           y3="6.30699"
                           yFract="0.7472737"
                           z3="8.48194"
                           zFract="0.38172547"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01945"
                           xFract="0.0023045"
                           y3="-0.01973"
                           yFract="-0.00233768"
                           z3="6.37175"
                           zFract="0.28675743"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10894"
                           xFract="0.24987441"
                           y3="4.21492"
                           yFract="0.4993981"
                           z3="4.18988"
                           zFract="0.18856346"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01919"
                           xFract="-0.0022737"
                           y3="6.33591"
                           yFract="0.75070024"
                           z3="4.21692"
                           zFract="0.18978038"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22536"
                           xFract="0.50063507"
                           y3="6.34435"
                           yFract="0.75170024"
                           z3="4.21439"
                           zFract="0.18966652"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10162"
                           xFract="0.24900711"
                           y3="-0.02206"
                           yFract="-0.00261374"
                           z3="4.20283"
                           zFract="0.18914626"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02669"
                           xFract="-0.00316232"
                           y3="2.07198"
                           yFract="0.24549526"
                           z3="4.20903"
                           zFract="0.18942529"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23536"
                           xFract="0.50181991"
                           y3="2.05853"
                           yFract="0.24390166"
                           z3="8.47248"
                           zFract="0.38129973"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31622"
                           xFract="0.7483673"
                           y3="4.20755"
                           yFract="0.49852488"
                           z3="4.22504"
                           zFract="0.19014581"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00353"
                           xFract="0.00041825"
                           y3="4.24628"
                           yFract="0.50311374"
                           z3="6.30219"
                           zFract="0.28362691"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10794"
                           xFract="0.24975592"
                           y3="-0.00261"
                           yFract="-0.00030924"
                           z3="8.63203"
                           zFract="0.3884802"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32684"
                           xFract="0.74962559"
                           y3="-0.00496"
                           yFract="-0.00058768"
                           z3="4.25252"
                           zFract="0.19138254"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33928"
                           xFract="0.75109953"
                           y3="6.33712"
                           yFract="0.7508436"
                           z3="6.39197"
                           zFract="0.28766742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33647"
                           xFract="0.75076659"
                           y3="2.10181"
                           yFract="0.24902962"
                           z3="6.36557"
                           zFract="0.2864793"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20125"
                           xFract="0.49777844"
                           y3="6.41211"
                           yFract="0.75972867"
                           z3="8.56829"
                           zFract="0.38561161"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23048"
                           xFract="0.50124171"
                           y3="2.0554"
                           yFract="0.24353081"
                           z3="4.21744"
                           zFract="0.18980378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36202"
                           xFract="0.75379384"
                           y3="-0.00264"
                           yFract="-0.0003128"
                           z3="8.51053"
                           zFract="0.38301215"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22181"
                           xFract="0.50021445"
                           y3="-0.02801"
                           yFract="-0.00331872"
                           z3="6.38325"
                           zFract="0.28727498"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12637"
                           xFract="0.25193957"
                           y3="6.35794"
                           yFract="0.75331043"
                           z3="6.39574"
                           zFract="0.28783708"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13238"
                           xFract="0.25265166"
                           y3="2.07884"
                           yFract="0.24630806"
                           z3="6.33719"
                           zFract="0.28520207"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01034"
                           xFract="0.23819194"
                           y3="4.21934"
                           yFract="0.4999218"
                           z3="8.45557"
                           zFract="0.3805387"/>
                     <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="-0.02265"
                           xFract="-0.00268365"
                           y3="2.10153"
                           yFract="0.24899645"
                           z3="6.35413"
                           zFract="0.28596445"/>
                     <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="2.09877"
                           xFract="0.24866943"
                           y3="0.00486"
                           yFract="0.00057583"
                           z3="6.24689"
                           zFract="0.28113816"/>
                     <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="0.00956"
                           xFract="0.0011327"
                           y3="-0.01132"
                           yFract="-0.00134123"
                           z3="4.19501"
                           zFract="0.18879433"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06994"
                           xFract="0.00828673"
                           y3="-0.07134"
                           yFract="-0.00845261"
                           z3="8.46032"
                           zFract="0.38075248"/>
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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="2.05993"
                           xFract="0.24406754"
                           y3="2.10914"
                           yFract="0.2498981"
                           z3="4.19019"
                           zFract="0.18857741"/>
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                           x3="2.09008"
                           xFract="0.24763981"
                           y3="2.18976"
                           yFract="0.25945024"
                           z3="8.51614"
                           zFract="0.38326463"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50400711"
                           y3="2.19783"
                           yFract="0.2604064"
                           z3="6.45466"
                           zFract="0.29048875"/>
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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="0.75347275"
                           y3="0.01193"
                           yFract="0.00141351"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49651777"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75318365"
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                           xFract="0.75450237"
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                           yFract="0.2504218"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="-0.00064692"
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                           yFract="0.75074526"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12771"
                           xFract="0.25209834"
                           y3="4.20772"
                           yFract="0.49854502"
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                           zFract="0.28336589"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00785308"
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                           yFract="0.50440047"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.23975592"
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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.38">
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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="0.51005332"
                           y3="4.27975"
                           yFract="0.50707938"
                           z3="10.00246"
                           zFract="0.45015572"/>
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                           xFract="0.50272393"
                           y3="4.21799"
                           yFract="0.49976185"
                           z3="6.23603"
                           zFract="0.28064941"/>
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                           xFract="0.75457464"
                           y3="4.22853"
                           yFract="0.50101066"
                           z3="8.45252"
                           zFract="0.38040144"/>
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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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                           x3="-0.01816"
                           xFract="-0.00215166"
                           y3="2.11181"
                           yFract="0.25021445"
                           z3="8.42308"
                           zFract="0.37907651"/>
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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="-0.00447038"
                           y3="6.30671"
                           yFract="0.74724052"
                           z3="8.50109"
                           zFract="0.38258731"/>
                     <atom elementType="Ni"
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                           x3="0.02023"
                           xFract="0.00239692"
                           y3="-0.01963"
                           yFract="-0.00232583"
                           z3="6.38752"
                           zFract="0.28746715"/>
                     <atom elementType="Ni"
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                           x3="2.1098"
                           xFract="0.2499763"
                           y3="4.21574"
                           yFract="0.49949526"
                           z3="4.20104"
                           zFract="0.18906571"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
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                           xFract="-0.0022263"
                           y3="6.33491"
                           yFract="0.75058175"
                           z3="4.22947"
                           zFract="0.19034518"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22098"
                           xFract="0.50011611"
                           y3="6.34953"
                           yFract="0.75231398"
                           z3="4.23265"
                           zFract="0.1904883"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10732"
                           xFract="0.24968246"
                           y3="-0.02473"
                           yFract="-0.00293009"
                           z3="4.2155"
                           zFract="0.18971647"/>
                     <atom elementType="Mg"
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                           xFract="-0.00335664"
                           y3="2.07214"
                           yFract="0.24551422"
                           z3="4.21655"
                           zFract="0.18976373"/>
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                           x3="4.24045"
                           xFract="0.50242299"
                           y3="2.0584"
                           yFract="0.24388626"
                           z3="8.51852"
                           zFract="0.38337174"/>
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                           id="a16"
                           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"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32049"
                           xFract="0.74887322"
                           y3="4.20522"
                           yFract="0.49824882"
                           z3="4.23726"
                           zFract="0.19069577"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00377"
                           xFract="0.00044668"
                           y3="4.24263"
                           yFract="0.50268128"
                           z3="6.31404"
                           zFract="0.28416022"/>
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                           x3="2.11119"
                           xFract="0.250141"
                           y3="0.00031"
                           yFract="0.00003673"
                           z3="8.60268"
                           zFract="0.38715932"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.32775"
                           xFract="0.74973341"
                           y3="-0.01929"
                           yFract="-0.00228555"
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                           zFract="0.19181953"/>
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                           x3="6.34296"
                           xFract="0.75153555"
                           y3="6.33696"
                           yFract="0.75082464"
                           z3="6.40333"
                           zFract="0.28817867"/>
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                           xFract="0.74985782"
                           y3="2.09963"
                           yFract="0.24877133"
                           z3="6.37053"
                           zFract="0.28670252"/>
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                           x3="4.2067"
                           xFract="0.49842417"
                           y3="6.38331"
                           yFract="0.75631635"
                           z3="8.58535"
                           zFract="0.38637939"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="4.22875"
                           xFract="0.50103673"
                           y3="2.05767"
                           yFract="0.24379976"
                           z3="4.2374"
                           zFract="0.19070207"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75301066"
                           y3="0.00096"
                           yFract="0.00011374"
                           z3="8.52192"
                           zFract="0.38352475"/>
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                           xFract="0.49992891"
                           y3="-0.0196"
                           yFract="-0.00232227"
                           z3="6.40448"
                           zFract="0.28823042"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11826"
                           xFract="0.25097867"
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                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a72" 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.40">
                  <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="4.29832"
                           xFract="0.50927962"
                           y3="4.29134"
                           yFract="0.50845261"
                           z3="9.95703"
                           zFract="0.44811116"/>
                     <atom elementType="Ni"
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                           x3="4.24144"
                           xFract="0.50254028"
                           y3="4.22242"
                           yFract="0.50028673"
                           z3="6.21555"
                           zFract="0.27972772"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37329"
                           xFract="0.75512915"
                           y3="4.22255"
                           yFract="0.50030213"
                           z3="8.43923"
                           zFract="0.37980333"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01825"
                           xFract="-0.00216232"
                           y3="2.10871"
                           yFract="0.24984716"
                           z3="8.4210"
                           zFract="0.3789829"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03909"
                           xFract="-0.00463152"
                           y3="6.30829"
                           yFract="0.74742773"
                           z3="8.49225"
                           zFract="0.38218947"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01947"
                           xFract="0.00230687"
                           y3="-0.02008"
                           yFract="-0.00237915"
                           z3="6.37964"
                           zFract="0.28711251"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10943"
                           xFract="0.24993246"
                           y3="4.21515"
                           yFract="0.49942536"
                           z3="4.19492"
                           zFract="0.18879028"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01916"
                           xFract="-0.00227014"
                           y3="6.33521"
                           yFract="0.7506173"
                           z3="4.2221"
                           zFract="0.1900135"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22384"
                           xFract="0.50045498"
                           y3="6.34647"
                           yFract="0.75195142"
                           z3="4.22317"
                           zFract="0.19006166"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10425"
                           xFract="0.24931872"
                           y3="-0.02297"
                           yFract="-0.00272156"
                           z3="4.2087"
                           zFract="0.18941044"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02722"
                           xFract="-0.00322512"
                           y3="2.0721"
                           yFract="0.24550948"
                           z3="4.21258"
                           zFract="0.18958506"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23733"
                           xFract="0.50205332"
                           y3="2.05834"
                           yFract="0.24387915"
                           z3="8.49312"
                           zFract="0.38222862"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31795"
                           xFract="0.74857227"
                           y3="4.20665"
                           yFract="0.49841825"
                           z3="4.23068"
                           zFract="0.19039964"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00356"
                           xFract="0.0004218"
                           y3="4.24456"
                           yFract="0.50290995"
                           z3="6.30704"
                           zFract="0.28384518"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10851"
                           xFract="0.24982346"
                           y3="-0.00179"
                           yFract="-0.00021209"
                           z3="8.61997"
                           zFract="0.38793744"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32726"
                           xFract="0.74967536"
                           y3="-0.01138"
                           yFract="-0.00134834"
                           z3="4.25709"
                           zFract="0.19158821"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34091"
                           xFract="0.75129265"
                           y3="6.33709"
                           yFract="0.75084005"
                           z3="6.39784"
                           zFract="0.28793159"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33291"
                           xFract="0.75034479"
                           y3="2.10068"
                           yFract="0.24889573"
                           z3="6.36894"
                           zFract="0.28663096"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20394"
                           xFract="0.49809716"
                           y3="6.39966"
                           yFract="0.75825355"
                           z3="8.57694"
                           zFract="0.3860009"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22959"
                           xFract="0.50113626"
                           y3="2.05646"
                           yFract="0.2436564"
                           z3="4.22673"
                           zFract="0.19022187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35965"
                           xFract="0.75351303"
                           y3="-0.00119"
                           yFract="-0.000141"
                           z3="8.51617"
                           zFract="0.38326598"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22088"
                           xFract="0.50010427"
                           y3="-0.02465"
                           yFract="-0.00292062"
                           z3="6.39354"
                           zFract="0.28773807"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12328"
                           xFract="0.25157346"
                           y3="6.35453"
                           yFract="0.7529064"
                           z3="6.39805"
                           zFract="0.28794104"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13634"
                           xFract="0.25312085"
                           y3="2.08111"
                           yFract="0.24657701"
                           z3="6.34398"
                           zFract="0.28550765"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01346"
                           xFract="0.23856161"
                           y3="4.22224"
                           yFract="0.5002654"
                           z3="8.46528"
                           zFract="0.3809757"/>
                     <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="-0.02395"
                           xFract="-0.00283768"
                           y3="2.09911"
                           yFract="0.24870972"
                           z3="6.35752"
                           zFract="0.28611701"/>
                     <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="2.09843"
                           xFract="0.24862915"
                           y3="0.00396"
                           yFract="0.00046919"
                           z3="6.2538"
                           zFract="0.28144914"/>
                     <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="0.00946"
                           xFract="0.00112085"
                           y3="-0.00854"
                           yFract="-0.00101185"
                           z3="4.19949"
                           zFract="0.18899595"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07645"
                           xFract="0.00905806"
                           y3="-0.08043"
                           yFract="-0.00952962"
                           z3="8.46597"
                           zFract="0.38100675"/>
                     <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="2.06947"
                           xFract="0.24519787"
                           y3="2.10701"
                           yFract="0.24964573"
                           z3="4.19526"
                           zFract="0.18880558"/>
                     <atom elementType="O"
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                           x3="2.09022"
                           xFract="0.2476564"
                           y3="2.1957"
                           yFract="0.26015403"
                           z3="8.51706"
                           zFract="0.38330603"/>
                     <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="4.25518"
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                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.42">
                  <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="4.30188"
                           xFract="0.50970142"
                           y3="4.28673"
                           yFract="0.5079064"
                           z3="9.97435"
                           zFract="0.44889064"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24243"
                           xFract="0.50265758"
                           y3="4.22356"
                           yFract="0.5004218"
                           z3="6.22265"
                           zFract="0.28004725"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37483"
                           xFract="0.75531161"
                           y3="4.2248"
                           yFract="0.50056872"
                           z3="8.44411"
                           zFract="0.38002295"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01862"
                           xFract="-0.00220616"
                           y3="2.1088"
                           yFract="0.24985782"
                           z3="8.42353"
                           zFract="0.37909676"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03787"
                           xFract="-0.00448697"
                           y3="6.31194"
                           yFract="0.74786019"
                           z3="8.50088"
                           zFract="0.38257786"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01869"
                           xFract="0.00221445"
                           y3="-0.02122"
                           yFract="-0.00251422"
                           z3="6.38474"
                           zFract="0.28734203"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10995"
                           xFract="0.24999408"
                           y3="4.21495"
                           yFract="0.49940166"
                           z3="4.19706"
                           zFract="0.18888659"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01948"
                           xFract="-0.00230806"
                           y3="6.33441"
                           yFract="0.75052251"
                           z3="4.22321"
                           zFract="0.19006346"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22432"
                           xFract="0.50051185"
                           y3="6.34675"
                           yFract="0.7519846"
                           z3="4.22817"
                           zFract="0.19028668"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10542"
                           xFract="0.24945735"
                           y3="-0.0227"
                           yFract="-0.00268957"
                           z3="4.21154"
                           zFract="0.18953825"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02703"
                           xFract="-0.00320261"
                           y3="2.07216"
                           yFract="0.24551659"
                           z3="4.21454"
                           zFract="0.18967327"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23735"
                           xFract="0.50205569"
                           y3="2.05794"
                           yFract="0.24383175"
                           z3="8.50207"
                           zFract="0.38263141"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31812"
                           xFract="0.74859242"
                           y3="4.20665"
                           yFract="0.49841825"
                           z3="4.23342"
                           zFract="0.19052295"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00339"
                           xFract="0.00040166"
                           y3="4.24375"
                           yFract="0.50281398"
                           z3="6.30822"
                           zFract="0.28389829"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10661"
                           xFract="0.24959834"
                           y3="-0.00273"
                           yFract="-0.00032346"
                           z3="8.6178"
                           zFract="0.38783978"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32752"
                           xFract="0.74970616"
                           y3="-0.01404"
                           yFract="-0.00166351"
                           z3="4.25955"
                           zFract="0.19169892"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34166"
                           xFract="0.75138152"
                           y3="6.33717"
                           yFract="0.75084953"
                           z3="6.40226"
                           zFract="0.28813051"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33119"
                           xFract="0.750141"
                           y3="2.09984"
                           yFract="0.24879621"
                           z3="6.37322"
                           zFract="0.28682358"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20569"
                           xFract="0.4983045"
                           y3="6.39549"
                           yFract="0.75775948"
                           z3="8.58321"
                           zFract="0.38628308"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22896"
                           xFract="0.50106161"
                           y3="2.05708"
                           yFract="0.24372986"
                           z3="4.23144"
                           zFract="0.19043384"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36002"
                           xFract="0.75355687"
                           y3="-0.00098"
                           yFract="-0.00011611"
                           z3="8.51992"
                           zFract="0.38343474"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22085"
                           xFract="0.50010071"
                           y3="-0.02423"
                           yFract="-0.00287085"
                           z3="6.39981"
                           zFract="0.28802025"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12322"
                           xFract="0.25156635"
                           y3="6.35348"
                           yFract="0.75278199"
                           z3="6.39984"
                           zFract="0.2880216"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13833"
                           xFract="0.25335664"
                           y3="2.08193"
                           yFract="0.24667417"
                           z3="6.34801"
                           zFract="0.28568902"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01489"
                           xFract="0.23873104"
                           y3="4.22364"
                           yFract="0.50043128"
                           z3="8.47031"
                           zFract="0.38120207"/>
                     <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="-0.0246"
                           xFract="-0.00291469"
                           y3="2.09903"
                           yFract="0.24870024"
                           z3="6.3598"
                           zFract="0.28621962"/>
                     <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="2.09805"
                           xFract="0.24858412"
                           y3="0.0043"
                           yFract="0.00050948"
                           z3="6.25562"
                           zFract="0.28153105"/>
                     <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="0.00932"
                           xFract="0.00110427"
                           y3="-0.00767"
                           yFract="-0.00090877"
                           z3="4.20026"
                           zFract="0.1890306"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07885"
                           xFract="0.00934242"
                           y3="-0.08655"
                           yFract="-0.01025474"
                           z3="8.46693"
                           zFract="0.38104995"/>
                     <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="2.0729"
                           xFract="0.24560427"
                           y3="2.10638"
                           yFract="0.24957109"
                           z3="4.19676"
                           zFract="0.18887309"/>
                     <atom elementType="O"
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                           x3="2.09001"
                           xFract="0.24763152"
                           y3="2.19999"
                           yFract="0.26066232"
                           z3="8.52144"
                           zFract="0.38350315"/>
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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="0.50430095"
                           y3="2.20139"
                           yFract="0.2608282"
                           z3="6.49584"
                           zFract="0.29234203"/>
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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="0.75331872"
                           y3="0.01147"
                           yFract="0.001359"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49712678"
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                           xFract="0.493391"
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                           yFract="0.00103673"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75175237"
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                           yFract="0.25256517"
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                           xFract="0.75430806"
                           y3="2.1082"
                           yFract="0.24978673"
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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="-0.00065047"
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                           yFract="0.75045735"
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                           zFract="0.28359631"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.1281"
                           xFract="0.25214455"
                           y3="4.20719"
                           yFract="0.49848223"
                           z3="6.30668"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.0030154"
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                           yFract="0.50487322"
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                           yFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.43">
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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="0.51031754"
                           y3="4.28164"
                           yFract="0.50730332"
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                           y3="4.22631"
                           yFract="0.50074763"
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                           y3="4.2276"
                           yFract="0.50090047"
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                           xFract="0.7500"
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           y3="2.10864"
                           yFract="0.24983886"
                           z3="8.42767"
                           zFract="0.37928308"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="6.31817"
                           yFract="0.74859834"
                           z3="8.51451"
                           zFract="0.38319127"/>
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                           xFract="0.00203555"
                           y3="-0.02336"
                           yFract="-0.00276777"
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                           zFract="0.28766787"/>
                     <atom elementType="Ni"
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                           xFract="0.25010071"
                           y3="4.2145"
                           yFract="0.49934834"
                           z3="4.19966"
                           zFract="0.1890036"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.33319"
                           yFract="0.75037796"
                           z3="4.22389"
                           zFract="0.19009406"/>
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                           xFract="0.50067891"
                           y3="6.34657"
                           yFract="0.75196327"
                           z3="4.23505"
                           zFract="0.19059631"/>
                     <atom elementType="Mg"
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                           xFract="0.24961611"
                           y3="-0.02196"
                           yFract="-0.0026019"
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                           zFract="0.18970117"/>
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                           y3="2.07209"
                           yFract="0.24550829"
                           z3="4.21729"
                           zFract="0.18979703"/>
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                           x3="4.23678"
                           xFract="0.50198815"
                           y3="2.05722"
                           yFract="0.24374645"
                           z3="8.51355"
                           zFract="0.38314806"/>
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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"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31779"
                           xFract="0.74855332"
                           y3="4.20694"
                           yFract="0.49845261"
                           z3="4.23701"
                           zFract="0.19068452"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="4.24283"
                           yFract="0.50270498"
                           z3="6.30939"
                           zFract="0.28395095"/>
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                           y3="-0.00484"
                           yFract="-0.00057346"
                           z3="8.61738"
                           zFract="0.38782088"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74975474"
                           y3="-0.01722"
                           yFract="-0.00204028"
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                           zFract="0.19185194"/>
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                           y3="6.33733"
                           yFract="0.75086848"
                           z3="6.4091"
                           zFract="0.28843834"/>
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                           xFract="0.74988033"
                           y3="2.09861"
                           yFract="0.24865047"
                           z3="6.38055"
                           zFract="0.28715347"/>
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                           xFract="0.49860664"
                           y3="6.39106"
                           yFract="0.7572346"
                           z3="8.59293"
                           zFract="0.38672052"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50095735"
                           y3="2.05799"
                           yFract="0.24383768"
                           z3="4.23774"
                           zFract="0.19071737"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           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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                           y3="-0.00096"
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                           z3="8.52555"
                           zFract="0.38368812"/>
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                           xFract="0.50012915"
                           y3="-0.02441"
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                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a72" 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.45">
                  <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="4.3227"
                           xFract="0.51216825"
                           y3="4.26918"
                           yFract="0.50582701"
                           z3="10.09758"
                           zFract="0.45443654"/>
                     <atom elementType="Ni"
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                           x3="4.24762"
                           xFract="0.50327251"
                           y3="4.23205"
                           yFract="0.50142773"
                           z3="6.25073"
                           zFract="0.28131098"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.38387"
                           xFract="0.7563827"
                           y3="4.23421"
                           yFract="0.50168365"
                           z3="8.47094"
                           zFract="0.38123042"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01972"
                           xFract="-0.00233649"
                           y3="2.11105"
                           yFract="0.25012441"
                           z3="8.44109"
                           zFract="0.37988704"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03008"
                           xFract="-0.00356398"
                           y3="6.32769"
                           yFract="0.7497263"
                           z3="8.55797"
                           zFract="0.38514716"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01379"
                           xFract="0.00163389"
                           y3="-0.03105"
                           yFract="-0.00367891"
                           z3="6.4087"
                           zFract="0.28842034"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11335"
                           xFract="0.25039692"
                           y3="4.21359"
                           yFract="0.49924052"
                           z3="4.20642"
                           zFract="0.18930783"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.02051"
                           xFract="-0.00243009"
                           y3="6.33023"
                           yFract="0.75002725"
                           z3="4.22667"
                           zFract="0.19021917"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23012"
                           xFract="0.50119905"
                           y3="6.34535"
                           yFract="0.75181872"
                           z3="4.2517"
                           zFract="0.19134563"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10931"
                           xFract="0.24991825"
                           y3="-0.02023"
                           yFract="-0.00239692"
                           z3="4.22337"
                           zFract="0.19007066"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02608"
                           xFract="-0.00309005"
                           y3="2.07066"
                           yFract="0.24533886"
                           z3="4.22537"
                           zFract="0.19016067"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23421"
                           xFract="0.50168365"
                           y3="2.05473"
                           yFract="0.24345142"
                           z3="8.55054"
                           zFract="0.38481278"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31559"
                           xFract="0.74829265"
                           y3="4.20714"
                           yFract="0.4984763"
                           z3="4.2465"
                           zFract="0.19111161"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00268"
                           xFract="0.00031754"
                           y3="4.24224"
                           yFract="0.50263507"
                           z3="6.31615"
                           zFract="0.28425518"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09331"
                           xFract="0.24802251"
                           y3="-0.01312"
                           yFract="-0.0015545"
                           z3="8.62231"
                           zFract="0.38804275"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32937"
                           xFract="0.74992536"
                           y3="-0.02431"
                           yFract="-0.00288033"
                           z3="4.27223"
                           zFract="0.19226958"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34777"
                           xFract="0.75210545"
                           y3="6.33735"
                           yFract="0.75087085"
                           z3="6.4302"
                           zFract="0.28938794"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3238"
                           xFract="0.7492654"
                           y3="2.09631"
                           yFract="0.24837796"
                           z3="6.40308"
                           zFract="0.28816742"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21508"
                           xFract="0.49941706"
                           y3="6.3795"
                           yFract="0.75586493"
                           z3="8.62367"
                           zFract="0.38810396"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22615"
                           xFract="0.50072867"
                           y3="2.06106"
                           yFract="0.24420142"
                           z3="4.25524"
                           zFract="0.19150495"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3640"
                           xFract="0.75402844"
                           y3="-0.00023"
                           yFract="-0.00002725"
                           z3="8.54282"
                           zFract="0.38446535"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22175"
                           xFract="0.50020735"
                           y3="-0.02541"
                           yFract="-0.00301066"
                           z3="6.43534"
                           zFract="0.28961926"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12448"
                           xFract="0.25171564"
                           y3="6.35042"
                           yFract="0.75241943"
                           z3="6.4117"
                           zFract="0.28855536"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14805"
                           xFract="0.25450829"
                           y3="2.08529"
                           yFract="0.24707227"
                           z3="6.37169"
                           zFract="0.28675473"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01911"
                           xFract="0.23923104"
                           y3="4.22931"
                           yFract="0.50110308"
                           z3="8.49779"
                           zFract="0.38243879"/>
                     <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="-0.02795"
                           xFract="-0.00331161"
                           y3="2.10102"
                           yFract="0.24893602"
                           z3="6.3742"
                           zFract="0.28686769"/>
                     <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="2.09556"
                           xFract="0.2482891"
                           y3="0.00907"
                           yFract="0.00107464"
                           z3="6.26218"
                           zFract="0.28182628"/>
                     <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="0.00816"
                           xFract="0.00096682"
                           y3="-0.00506"
                           yFract="-0.00059953"
                           z3="4.19814"
                           zFract="0.18893519"/>
                     <atom elementType="O"
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                           x3="0.08619"
                           xFract="0.01021209"
                           y3="-0.12083"
                           yFract="-0.01431635"
                           z3="8.46761"
                           zFract="0.38108056"/>
                     <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="2.0873"
                           xFract="0.24731043"
                           y3="2.10508"
                           yFract="0.24941706"
                           z3="4.20257"
                           zFract="0.18913456"/>
                     <atom elementType="O"
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                           x3="2.08633"
                           xFract="0.2471955"
                           y3="2.2242"
                           yFract="0.26353081"
                           z3="8.55602"
                           zFract="0.38505941"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.47">
                  <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="4.32112"
                           xFract="0.51198104"
                           y3="4.26987"
                           yFract="0.50590877"
                           z3="10.08955"
                           zFract="0.45407516"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24741"
                           xFract="0.50324763"
                           y3="4.23197"
                           yFract="0.50141825"
                           z3="6.24983"
                           zFract="0.28127048"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.38414"
                           xFract="0.75641469"
                           y3="4.23391"
                           yFract="0.5016481"
                           z3="8.46859"
                           zFract="0.38112466"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01994"
                           xFract="-0.00236256"
                           y3="2.11022"
                           yFract="0.25002607"
                           z3="8.43954"
                           zFract="0.37981728"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03065"
                           xFract="-0.00363152"
                           y3="6.32858"
                           yFract="0.74983175"
                           z3="8.55306"
                           zFract="0.38492619"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0139"
                           xFract="0.00164692"
                           y3="-0.03002"
                           yFract="-0.00355687"
                           z3="6.40802"
                           zFract="0.28838974"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11314"
                           xFract="0.25037204"
                           y3="4.2136"
                           yFract="0.49924171"
                           z3="4.20595"
                           zFract="0.18928668"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.02074"
                           xFract="-0.00245735"
                           y3="6.33038"
                           yFract="0.75004502"
                           z3="4.22624"
                           zFract="0.19019982"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22964"
                           xFract="0.50114218"
                           y3="6.3456"
                           yFract="0.75184834"
                           z3="4.25082"
                           zFract="0.19130603"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10935"
                           xFract="0.24992299"
                           y3="-0.02031"
                           yFract="-0.0024064"
                           z3="4.22308"
                           zFract="0.19005761"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02596"
                           xFract="-0.00307583"
                           y3="2.07105"
                           yFract="0.24538507"
                           z3="4.22458"
                           zFract="0.19012511"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23464"
                           xFract="0.5017346"
                           y3="2.05505"
                           yFract="0.24348934"
                           z3="8.54628"
                           zFract="0.38462106"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31606"
                           xFract="0.74834834"
                           y3="4.20725"
                           yFract="0.49848934"
                           z3="4.2458"
                           zFract="0.19108011"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00263"
                           xFract="0.00031161"
                           y3="4.24186"
                           yFract="0.50259005"
                           z3="6.31482"
                           zFract="0.28419532"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09393"
                           xFract="0.24809597"
                           y3="-0.01189"
                           yFract="-0.00140877"
                           z3="8.62056"
                           zFract="0.387964"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32918"
                           xFract="0.74990284"
                           y3="-0.02409"
                           yFract="-0.00285427"
                           z3="4.27148"
                           zFract="0.19223582"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3469"
                           xFract="0.75200237"
                           y3="6.33744"
                           yFract="0.75088152"
                           z3="6.42795"
                           zFract="0.28928668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32404"
                           xFract="0.74929384"
                           y3="2.09626"
                           yFract="0.24837204"
                           z3="6.40069"
                           zFract="0.28805986"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21455"
                           xFract="0.49935427"
                           y3="6.38031"
                           yFract="0.7559609"
                           z3="8.62024"
                           zFract="0.38794959"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2262"
                           xFract="0.5007346"
                           y3="2.06069"
                           yFract="0.24415758"
                           z3="4.25375"
                           zFract="0.19143789"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36396"
                           xFract="0.7540237"
                           y3="-0.00043"
                           yFract="-0.00005095"
                           z3="8.5410"
                           zFract="0.38438344"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22169"
                           xFract="0.50020024"
                           y3="-0.02522"
                           yFract="-0.00298815"
                           z3="6.43283"
                           zFract="0.2895063"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12471"
                           xFract="0.25174289"
                           y3="6.35043"
                           yFract="0.75242062"
                           z3="6.41067"
                           zFract="0.288509"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14751"
                           xFract="0.25444431"
                           y3="2.08509"
                           yFract="0.24704858"
                           z3="6.36984"
                           zFract="0.28667147"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01936"
                           xFract="0.23926066"
                           y3="4.22925"
                           yFract="0.50109597"
                           z3="8.49577"
                           zFract="0.38234788"/>
                     <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="-0.02772"
                           xFract="-0.00328436"
                           y3="2.10087"
                           yFract="0.24891825"
                           z3="6.37296"
                           zFract="0.28681188"/>
                     <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="2.09573"
                           xFract="0.24830924"
                           y3="0.00851"
                           yFract="0.00100829"
                           z3="6.26162"
                           zFract="0.28180108"/>
                     <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="0.00838"
                           xFract="0.00099289"
                           y3="-0.00509"
                           yFract="-0.00060308"
                           z3="4.19885"
                           zFract="0.18896715"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08635"
                           xFract="0.01023104"
                           y3="-0.11868"
                           yFract="-0.01406161"
                           z3="8.46759"
                           zFract="0.38107966"/>
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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="0.24722275"
                           y3="2.10494"
                           yFract="0.24940047"
                           z3="4.20214"
                           zFract="0.18911521"/>
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                           xFract="0.2472737"
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                           yFract="0.26336374"
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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="0.50495379"
                           y3="2.21164"
                           yFract="0.26204265"
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                           xFract="0.7500"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25191232"
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                           yFract="0.49827962"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.48">
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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="0.51176659"
                           y3="4.27066"
                           yFract="0.50600237"
                           z3="10.08031"
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                           y3="4.23189"
                           yFract="0.50140877"
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                           xFract="0.75645142"
                           y3="4.23356"
                           yFract="0.50160664"
                           z3="8.46589"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.0202"
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                           y3="2.10927"
                           yFract="0.24991351"
                           z3="8.43775"
                           zFract="0.37973672"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="6.3296"
                           yFract="0.74995261"
                           z3="8.54741"
                           zFract="0.38467192"/>
                     <atom elementType="Ni"
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                           x3="0.01403"
                           xFract="0.00166232"
                           y3="-0.02883"
                           yFract="-0.00341588"
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                           zFract="0.28835464"/>
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                           xFract="0.2503436"
                           y3="4.2136"
                           yFract="0.49924171"
                           z3="4.20541"
                           zFract="0.18926238"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="-0.02101"
                           xFract="-0.00248934"
                           y3="6.33056"
                           yFract="0.75006635"
                           z3="4.22575"
                           zFract="0.19017777"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22909"
                           xFract="0.50107701"
                           y3="6.3459"
                           yFract="0.75188389"
                           z3="4.24982"
                           zFract="0.19126103"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1094"
                           xFract="0.24992891"
                           y3="-0.0204"
                           yFract="-0.00241706"
                           z3="4.22274"
                           zFract="0.1900423"/>
                     <atom elementType="Mg"
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                           x3="-0.02582"
                           xFract="-0.00305924"
                           y3="2.0715"
                           yFract="0.24543839"
                           z3="4.22368"
                           zFract="0.19008461"/>
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                           x3="4.23515"
                           xFract="0.50179502"
                           y3="2.05542"
                           yFract="0.24353318"
                           z3="8.54139"
                           zFract="0.38440099"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.3166"
                           xFract="0.74841232"
                           y3="4.20738"
                           yFract="0.49850474"
                           z3="4.24499"
                           zFract="0.19104365"/>
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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="0.0003045"
                           y3="4.24141"
                           yFract="0.50253673"
                           z3="6.31328"
                           zFract="0.28412601"/>
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                           y3="-0.01047"
                           yFract="-0.00124052"
                           z3="8.61855"
                           zFract="0.38787354"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32897"
                           xFract="0.74987796"
                           y3="-0.02384"
                           yFract="-0.00282464"
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                           zFract="0.19219667"/>
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                           xFract="0.75188507"
                           y3="6.33755"
                           yFract="0.75089455"
                           z3="6.42537"
                           zFract="0.28917057"/>
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                           xFract="0.74932583"
                           y3="2.09621"
                           yFract="0.24836611"
                           z3="6.39794"
                           zFract="0.28793609"/>
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                           xFract="0.49928318"
                           y3="6.38125"
                           yFract="0.75607227"
                           z3="8.61631"
                           zFract="0.38777273"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22625"
                           xFract="0.50074052"
                           y3="2.06026"
                           yFract="0.24410664"
                           z3="4.25205"
                           zFract="0.19136139"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           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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                           xFract="0.75401777"
                           y3="-0.00067"
                           yFract="-0.00007938"
                           z3="8.53891"
                           zFract="0.38428938"/>
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                           xFract="0.50019194"
                           y3="-0.0250"
                           yFract="-0.00296209"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25177488"
                           y3="6.35044"
                           yFract="0.7524218"
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                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a51" 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.50">
                  <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="4.32217"
                           xFract="0.51210545"
                           y3="4.27063"
                           yFract="0.50599882"
                           z3="10.09192"
                           zFract="0.45418182"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24721"
                           xFract="0.50322393"
                           y3="4.23046"
                           yFract="0.50123934"
                           z3="6.24815"
                           zFract="0.28119487"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.38207"
                           xFract="0.75616943"
                           y3="4.23333"
                           yFract="0.50157938"
                           z3="8.47051"
                           zFract="0.38121107"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01916"
                           xFract="-0.00227014"
                           y3="2.11219"
                           yFract="0.25025948"
                           z3="8.44029"
                           zFract="0.37985104"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02585"
                           xFract="-0.0030628"
                           y3="6.32392"
                           yFract="0.74927962"
                           z3="8.5473"
                           zFract="0.38466697"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01379"
                           xFract="0.00163389"
                           y3="-0.02909"
                           yFract="-0.00344668"
                           z3="6.40684"
                           zFract="0.28833663"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11375"
                           xFract="0.25044431"
                           y3="4.21314"
                           yFract="0.4991872"
                           z3="4.20568"
                           zFract="0.18927453"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01877"
                           xFract="-0.00222393"
                           y3="6.33032"
                           yFract="0.75003791"
                           z3="4.22646"
                           zFract="0.19020972"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23011"
                           xFract="0.50119787"
                           y3="6.34532"
                           yFract="0.75181517"
                           z3="4.2496"
                           zFract="0.19125113"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10928"
                           xFract="0.24991469"
                           y3="-0.01977"
                           yFract="-0.00234242"
                           z3="4.22189"
                           zFract="0.19000405"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02659"
                           xFract="-0.00315047"
                           y3="2.07012"
                           yFract="0.24527488"
                           z3="4.22499"
                           zFract="0.19014356"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23407"
                           xFract="0.50166706"
                           y3="2.05484"
                           yFract="0.24346445"
                           z3="8.54987"
                           zFract="0.38478263"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31457"
                           xFract="0.7481718"
                           y3="4.2062"
                           yFract="0.49836493"
                           z3="4.24551"
                           zFract="0.19106706"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00272"
                           xFract="0.00032227"
                           y3="4.24105"
                           yFract="0.50249408"
                           z3="6.31766"
                           zFract="0.28432313"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09369"
                           xFract="0.24806754"
                           y3="-0.01281"
                           yFract="-0.00151777"
                           z3="8.62432"
                           zFract="0.38813321"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32894"
                           xFract="0.74987441"
                           y3="-0.02242"
                           yFract="-0.0026564"
                           z3="4.27144"
                           zFract="0.19223402"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34486"
                           xFract="0.75176066"
                           y3="6.33731"
                           yFract="0.75086611"
                           z3="6.42873"
                           zFract="0.28932178"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32445"
                           xFract="0.74934242"
                           y3="2.09671"
                           yFract="0.24842536"
                           z3="6.40236"
                           zFract="0.28813501"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21514"
                           xFract="0.49942417"
                           y3="6.38056"
                           yFract="0.75599052"
                           z3="8.62321"
                           zFract="0.38808326"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22655"
                           xFract="0.50077607"
                           y3="2.06101"
                           yFract="0.2441955"
                           z3="4.25428"
                           zFract="0.19146175"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36371"
                           xFract="0.75399408"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.54232"
                           zFract="0.38444284"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22185"
                           xFract="0.50021919"
                           y3="-0.02543"
                           yFract="-0.00301303"
                           z3="6.43363"
                           zFract="0.2895423"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12606"
                           xFract="0.25190284"
                           y3="6.35082"
                           yFract="0.75246682"
                           z3="6.41209"
                           zFract="0.28857291"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14762"
                           xFract="0.25445735"
                           y3="2.0852"
                           yFract="0.24706161"
                           z3="6.37123"
                           zFract="0.28673402"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01792"
                           xFract="0.23909005"
                           y3="4.22792"
                           yFract="0.50093839"
                           z3="8.49687"
                           zFract="0.38239739"/>
                     <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="-0.02742"
                           xFract="-0.00324882"
                           y3="2.10064"
                           yFract="0.248891"
                           z3="6.37398"
                           zFract="0.28685779"/>
                     <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="2.09525"
                           xFract="0.24825237"
                           y3="0.00863"
                           yFract="0.00102251"
                           z3="6.26191"
                           zFract="0.28181413"/>
                     <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="0.00856"
                           xFract="0.00101422"
                           y3="-0.00749"
                           yFract="-0.00088744"
                           z3="4.19854"
                           zFract="0.1889532"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08495"
                           xFract="0.01006517"
                           y3="-0.11797"
                           yFract="-0.01397749"
                           z3="8.4681"
                           zFract="0.38110261"/>
                     <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="2.08559"
                           xFract="0.24710782"
                           y3="2.10545"
                           yFract="0.2494609"
                           z3="4.20248"
                           zFract="0.18913051"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.08637"
                           xFract="0.24720024"
                           y3="2.22294"
                           yFract="0.26338152"
                           z3="8.55559"
                           zFract="0.38504005"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.26127"
                           xFract="0.50488981"
                           y3="2.21292"
                           yFract="0.26219431"
                           z3="6.57031"
                           zFract="0.29569352"/>
                     <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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                           x3="6.3580"
                           xFract="0.75331754"
                           y3="0.01023"
                           yFract="0.00121209"
                           z3="6.46945"
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                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.52">
                  <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="4.33597"
                           xFract="0.51374052"
                           y3="4.26902"
                           yFract="0.50580806"
                           z3="10.15138"
                           zFract="0.45685779"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24782"
                           xFract="0.50329621"
                           y3="4.22537"
                           yFract="0.50063626"
                           z3="6.24771"
                           zFract="0.28117507"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37276"
                           xFract="0.75506635"
                           y3="4.23313"
                           yFract="0.50155569"
                           z3="8.49242"
                           zFract="0.38219712"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01486"
                           xFract="-0.00176066"
                           y3="2.12464"
                           yFract="0.2517346"
                           z3="8.45287"
                           zFract="0.38041719"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00468"
                           xFract="-0.0005545"
                           y3="6.30124"
                           yFract="0.74659242"
                           z3="8.55726"
                           zFract="0.38511521"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01267"
                           xFract="0.00150118"
                           y3="-0.0322"
                           yFract="-0.00381517"
                           z3="6.40679"
                           zFract="0.28833438"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1173"
                           xFract="0.25086493"
                           y3="4.21143"
                           yFract="0.4989846"
                           z3="4.20766"
                           zFract="0.18936364"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01006"
                           xFract="-0.00119194"
                           y3="6.32911"
                           yFract="0.74989455"
                           z3="4.22996"
                           zFract="0.19036724"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23487"
                           xFract="0.50176185"
                           y3="6.34266"
                           yFract="0.7515"
                           z3="4.25063"
                           zFract="0.19129748"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10876"
                           xFract="0.24985308"
                           y3="-0.01732"
                           yFract="-0.00205213"
                           z3="4.2194"
                           zFract="0.18989199"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02964"
                           xFract="-0.00351185"
                           y3="2.06422"
                           yFract="0.24457583"
                           z3="4.23142"
                           zFract="0.19043294"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2292"
                           xFract="0.50109005"
                           y3="2.05202"
                           yFract="0.24313033"
                           z3="8.58995"
                           zFract="0.38658641"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30614"
                           xFract="0.74717299"
                           y3="4.20162"
                           yFract="0.49782227"
                           z3="4.24891"
                           zFract="0.19122007"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00334"
                           xFract="0.00039573"
                           y3="4.24052"
                           yFract="0.50243128"
                           z3="6.33654"
                           zFract="0.28517282"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08891"
                           xFract="0.24750118"
                           y3="-0.02396"
                           yFract="-0.00283886"
                           z3="8.64913"
                           zFract="0.38924977"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3292"
                           xFract="0.74990521"
                           y3="-0.01769"
                           yFract="-0.00209597"
                           z3="4.27605"
                           zFract="0.19244149"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34284"
                           xFract="0.75152133"
                           y3="6.33624"
                           yFract="0.75073934"
                           z3="6.44578"
                           zFract="0.29008911"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3245"
                           xFract="0.74934834"
                           y3="2.09865"
                           yFract="0.24865521"
                           z3="6.42357"
                           zFract="0.28908956"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22061"
                           xFract="0.50007227"
                           y3="6.37634"
                           yFract="0.75549052"
                           z3="8.65572"
                           zFract="0.38954635"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22756"
                           xFract="0.50089573"
                           y3="2.06456"
                           yFract="0.24461611"
                           z3="4.26556"
                           zFract="0.1919694"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36305"
                           xFract="0.75391588"
                           y3="0.00291"
                           yFract="0.00034479"
                           z3="8.55863"
                           zFract="0.38517687"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22278"
                           xFract="0.50032938"
                           y3="-0.02741"
                           yFract="-0.00324763"
                           z3="6.45247"
                           zFract="0.29039019"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1295"
                           xFract="0.25231043"
                           y3="6.35217"
                           yFract="0.75262678"
                           z3="6.42378"
                           zFract="0.28909901"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.15146"
                           xFract="0.25491232"
                           y3="2.08686"
                           yFract="0.24725829"
                           z3="6.38804"
                           zFract="0.28749055"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01102"
                           xFract="0.23827251"
                           y3="4.22341"
                           yFract="0.50040403"
                           z3="8.51366"
                           zFract="0.38315302"/>
                     <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="-0.0278"
                           xFract="-0.00329384"
                           y3="2.10073"
                           yFract="0.24890166"
                           z3="6.38563"
                           zFract="0.28738209"/>
                     <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="2.09241"
                           xFract="0.24791588"
                           y3="0.01255"
                           yFract="0.00148697"
                           z3="6.26652"
                           zFract="0.2820216"/>
                     <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="0.00781"
                           xFract="0.00092536"
                           y3="-0.01606"
                           yFract="-0.00190284"
                           z3="4.19292"
                           zFract="0.18870027"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07882"
                           xFract="0.00933886"
                           y3="-0.12893"
                           yFract="-0.01527607"
                           z3="8.47016"
                           zFract="0.38119532"/>
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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="0.24725"
                           y3="2.10819"
                           yFract="0.24978555"
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                           zFract="0.18930738"/>
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                           xFract="0.24644313"
                           y3="2.23232"
                           yFract="0.26449289"
                           z3="8.5838"
                           zFract="0.38630963"/>
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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="0.50477251"
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                           yFract="0.26364455"
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                           zFract="0.29661611"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
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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="0.51314573"
                           y3="4.2696"
                           yFract="0.50587678"
                           z3="10.12974"
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                           xFract="0.50327014"
                           y3="4.22722"
                           yFract="0.50085545"
                           z3="6.24787"
                           zFract="0.28118227"/>
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                           x3="6.37615"
                           xFract="0.75546801"
                           y3="4.23321"
                           yFract="0.50156517"
                           z3="8.48445"
                           zFract="0.38183843"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="-0.01643"
                           xFract="-0.00194668"
                           y3="2.12011"
                           yFract="0.25119787"
                           z3="8.44829"
                           zFract="0.38021107"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01239"
                           xFract="-0.00146801"
                           y3="6.3095"
                           yFract="0.74757109"
                           z3="8.55364"
                           zFract="0.3849523"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01308"
                           xFract="0.00154976"
                           y3="-0.03107"
                           yFract="-0.00368128"
                           z3="6.40681"
                           zFract="0.28833528"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11601"
                           xFract="0.25071209"
                           y3="4.21205"
                           yFract="0.49905806"
                           z3="4.20694"
                           zFract="0.18933123"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01323"
                           xFract="-0.00156754"
                           y3="6.32955"
                           yFract="0.74994668"
                           z3="4.22868"
                           zFract="0.19030963"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23314"
                           xFract="0.50155687"
                           y3="6.34363"
                           yFract="0.75161493"
                           z3="4.25026"
                           zFract="0.19128083"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10895"
                           xFract="0.24987559"
                           y3="-0.01821"
                           yFract="-0.00215758"
                           z3="4.2203"
                           zFract="0.18993249"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02853"
                           xFract="-0.00338033"
                           y3="2.06637"
                           yFract="0.24483057"
                           z3="4.22908"
                           zFract="0.19032763"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23097"
                           xFract="0.50129976"
                           y3="2.05305"
                           yFract="0.24325237"
                           z3="8.57536"
                           zFract="0.38592979"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30921"
                           xFract="0.74753673"
                           y3="4.20329"
                           yFract="0.49802014"
                           z3="4.24767"
                           zFract="0.19116427"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.00311"
                           xFract="0.00036848"
                           y3="4.24071"
                           yFract="0.50245379"
                           z3="6.32967"
                           zFract="0.28486364"/>
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                           id="a22"
                           x3="2.09065"
                           xFract="0.24770735"
                           y3="-0.0199"
                           yFract="-0.00235782"
                           z3="8.6401"
                           zFract="0.38884338"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32911"
                           xFract="0.74989455"
                           y3="-0.01941"
                           yFract="-0.00229976"
                           z3="4.27437"
                           zFract="0.19236589"/>
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                           id="a25"
                           x3="6.34358"
                           xFract="0.751609"
                           y3="6.33663"
                           yFract="0.75078555"
                           z3="6.43957"
                           zFract="0.28980963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32448"
                           xFract="0.74934597"
                           y3="2.09794"
                           yFract="0.24857109"
                           z3="6.41585"
                           zFract="0.28874212"/>
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                           id="a27"
                           x3="4.21862"
                           xFract="0.49983649"
                           y3="6.37788"
                           yFract="0.75567299"
                           z3="8.64388"
                           zFract="0.3890135"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="4.22719"
                           xFract="0.5008519"
                           y3="2.06327"
                           yFract="0.24446327"
                           z3="4.26145"
                           zFract="0.19178443"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.36329"
                           xFract="0.75394431"
                           y3="0.00185"
                           yFract="0.00021919"
                           z3="8.55269"
                           zFract="0.38490954"/>
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                           xFract="0.5002891"
                           y3="-0.02669"
                           yFract="-0.00316232"
                           z3="6.44561"
                           zFract="0.29008146"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.25216232"
                           y3="6.35168"
                           yFract="0.75256872"
                           z3="6.41952"
                           zFract="0.28890729"/>
                     <atom elementType="Zn"
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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="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.25474763"
                           y3="2.08625"
                           yFract="0.24718602"
                           z3="6.38192"
                           zFract="0.28721512"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
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                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                  </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.55">
                  <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="4.33278"
                           xFract="0.51336256"
                           y3="4.27508"
                           yFract="0.50652607"
                           z3="10.11465"
                           zFract="0.45520477"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24529"
                           xFract="0.50299645"
                           y3="4.22337"
                           yFract="0.50039929"
                           z3="6.24735"
                           zFract="0.28115887"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37146"
                           xFract="0.75491232"
                           y3="4.23193"
                           yFract="0.50141351"
                           z3="8.48642"
                           zFract="0.38192709"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01594"
                           xFract="-0.00188863"
                           y3="2.12059"
                           yFract="0.25125474"
                           z3="8.45081"
                           zFract="0.38032448"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01717"
                           xFract="-0.00203436"
                           y3="6.31088"
                           yFract="0.7477346"
                           z3="8.51638"
                           zFract="0.38327543"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01215"
                           xFract="0.00143957"
                           y3="-0.02346"
                           yFract="-0.00277962"
                           z3="6.40472"
                           zFract="0.28824122"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11159"
                           xFract="0.25018839"
                           y3="4.20979"
                           yFract="0.49879028"
                           z3="4.20586"
                           zFract="0.18928263"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01005"
                           xFract="-0.00119076"
                           y3="6.3251"
                           yFract="0.74941943"
                           z3="4.22388"
                           zFract="0.19009361"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23367"
                           xFract="0.50161967"
                           y3="6.34824"
                           yFract="0.75216114"
                           z3="4.24621"
                           zFract="0.19109856"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11131"
                           xFract="0.25015521"
                           y3="-0.0164"
                           yFract="-0.00194313"
                           z3="4.21906"
                           zFract="0.18987669"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02996"
                           xFract="-0.00354976"
                           y3="2.06867"
                           yFract="0.24510308"
                           z3="4.22862"
                           zFract="0.19030693"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23024"
                           xFract="0.50121327"
                           y3="2.05579"
                           yFract="0.24357701"
                           z3="8.57208"
                           zFract="0.38578218"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31289"
                           xFract="0.74797275"
                           y3="4.20097"
                           yFract="0.49774526"
                           z3="4.24595"
                           zFract="0.19108686"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00097"
                           xFract="0.00011493"
                           y3="4.23698"
                           yFract="0.50201185"
                           z3="6.32551"
                           zFract="0.28467642"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09036"
                           xFract="0.24767299"
                           y3="-0.01875"
                           yFract="-0.00222156"
                           z3="8.65245"
                           zFract="0.38939919"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32558"
                           xFract="0.7494763"
                           y3="-0.01345"
                           yFract="-0.0015936"
                           z3="4.27338"
                           zFract="0.19232133"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3315"
                           xFract="0.75017773"
                           y3="6.33615"
                           yFract="0.75072867"
                           z3="6.43799"
                           zFract="0.28973852"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32582"
                           xFract="0.74950474"
                           y3="2.09994"
                           yFract="0.24880806"
                           z3="6.41796"
                           zFract="0.28883708"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22173"
                           xFract="0.50020498"
                           y3="6.38039"
                           yFract="0.75597038"
                           z3="8.64818"
                           zFract="0.38920702"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22816"
                           xFract="0.50096682"
                           y3="2.06014"
                           yFract="0.24409242"
                           z3="4.25864"
                           zFract="0.19165797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36627"
                           xFract="0.75429739"
                           y3="0.00036"
                           yFract="0.00004265"
                           z3="8.55494"
                           zFract="0.3850108"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22176"
                           xFract="0.50020853"
                           y3="-0.02713"
                           yFract="-0.00321445"
                           z3="6.4407"
                           zFract="0.28986049"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13572"
                           xFract="0.25304739"
                           y3="6.35418"
                           yFract="0.75286493"
                           z3="6.42234"
                           zFract="0.2890342"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14879"
                           xFract="0.25459597"
                           y3="2.08419"
                           yFract="0.24694194"
                           z3="6.38291"
                           zFract="0.28725968"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0164"
                           xFract="0.23890995"
                           y3="4.2201"
                           yFract="0.50001185"
                           z3="8.50826"
                           zFract="0.38290999"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.02495"
                           xFract="-0.00295616"
                           y3="2.09989"
                           yFract="0.24880213"
                           z3="6.38455"
                           zFract="0.28733348"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09205"
                           xFract="0.24787322"
                           y3="0.0090"
                           yFract="0.00106635"
                           z3="6.26471"
                           zFract="0.28194014"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00109953"
                           y3="-0.01918"
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                           z3="4.19742"
                           zFract="0.18890279"/>
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                           xFract="0.0094455"
                           y3="-0.1250"
                           yFract="-0.01481043"
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                           zFract="0.38126283"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24972393"
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                           xFract="0.24674171"
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                           z3="8.57706"
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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="0.50452251"
                           y3="2.21812"
                           yFract="0.26281043"
                           z3="6.58024"
                           zFract="0.29614041"/>
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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="0.7531955"
                           y3="0.01096"
                           yFract="0.00129858"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49755924"
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                           yFract="-0.00482938"
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                           zFract="0.19458101"/>
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                           yFract="-0.00124526"
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.57">
                  <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="4.33363"
                           xFract="0.51346327"
                           y3="4.27763"
                           yFract="0.5068282"
                           z3="10.10763"
                           zFract="0.45488884"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24422"
                           xFract="0.50286967"
                           y3="4.22158"
                           yFract="0.5001872"
                           z3="6.24711"
                           zFract="0.28114806"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36927"
                           xFract="0.75465284"
                           y3="4.23134"
                           yFract="0.5013436"
                           z3="8.48735"
                           zFract="0.38196895"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01571"
                           xFract="-0.00186137"
                           y3="2.12081"
                           yFract="0.25128081"
                           z3="8.45199"
                           zFract="0.38037759"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0194"
                           xFract="-0.00229858"
                           y3="6.31152"
                           yFract="0.74781043"
                           z3="8.49904"
                           zFract="0.38249505"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01172"
                           xFract="0.00138863"
                           y3="-0.01992"
                           yFract="-0.00236019"
                           z3="6.40375"
                           zFract="0.28819757"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10953"
                           xFract="0.24994431"
                           y3="4.20873"
                           yFract="0.49866469"
                           z3="4.20535"
                           zFract="0.18925968"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00857"
                           xFract="-0.0010154"
                           y3="6.32304"
                           yFract="0.74917536"
                           z3="4.22164"
                           zFract="0.1899928"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23391"
                           xFract="0.5016481"
                           y3="6.35038"
                           yFract="0.75241469"
                           z3="4.24433"
                           zFract="0.19101395"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11241"
                           xFract="0.25028555"
                           y3="-0.01555"
                           yFract="-0.00184242"
                           z3="4.21848"
                           zFract="0.18985059"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03062"
                           xFract="-0.00362796"
                           y3="2.06974"
                           yFract="0.24522986"
                           z3="4.2284"
                           zFract="0.19029703"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2299"
                           xFract="0.50117299"
                           y3="2.05707"
                           yFract="0.24372867"
                           z3="8.57055"
                           zFract="0.38571332"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31461"
                           xFract="0.74817654"
                           y3="4.19989"
                           yFract="0.4976173"
                           z3="4.24516"
                           zFract="0.19105131"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.00003"
                           xFract="-0.00000355"
                           y3="4.23524"
                           yFract="0.50180569"
                           z3="6.32357"
                           zFract="0.28458911"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09022"
                           xFract="0.2476564"
                           y3="-0.01822"
                           yFract="-0.00215877"
                           z3="8.6582"
                           zFract="0.38965797"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32394"
                           xFract="0.74928199"
                           y3="-0.01067"
                           yFract="-0.00126422"
                           z3="4.27292"
                           zFract="0.19230063"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32587"
                           xFract="0.74951066"
                           y3="6.33593"
                           yFract="0.75070261"
                           z3="6.43726"
                           zFract="0.28970567"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32645"
                           xFract="0.74957938"
                           y3="2.10087"
                           yFract="0.24891825"
                           z3="6.41894"
                           zFract="0.28888119"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22317"
                           xFract="0.50037559"
                           y3="6.38156"
                           yFract="0.756109"
                           z3="8.65019"
                           zFract="0.38929748"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22862"
                           xFract="0.50102133"
                           y3="2.05868"
                           yFract="0.24391943"
                           z3="4.25734"
                           zFract="0.19159946"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36765"
                           xFract="0.7544609"
                           y3="-0.00034"
                           yFract="-0.00004028"
                           z3="8.55598"
                           zFract="0.38505761"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22145"
                           xFract="0.5001718"
                           y3="-0.02734"
                           yFract="-0.00323934"
                           z3="6.43841"
                           zFract="0.28975743"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13919"
                           xFract="0.25345853"
                           y3="6.35534"
                           yFract="0.75300237"
                           z3="6.42366"
                           zFract="0.28909361"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14819"
                           xFract="0.25452488"
                           y3="2.08323"
                           yFract="0.2468282"
                           z3="6.38337"
                           zFract="0.28728038"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01774"
                           xFract="0.23906872"
                           y3="4.21779"
                           yFract="0.49973815"
                           z3="8.50859"
                           zFract="0.38292484"/>
                     <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="-0.02369"
                           xFract="-0.00280687"
                           y3="2.09951"
                           yFract="0.24875711"
                           z3="6.38602"
                           zFract="0.28739964"/>
                     <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="2.0914"
                           xFract="0.24779621"
                           y3="0.00801"
                           yFract="0.00094905"
                           z3="6.26464"
                           zFract="0.28193699"/>
                     <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="0.00983"
                           xFract="0.00116469"
                           y3="-0.02209"
                           yFract="-0.0026173"
                           z3="4.19857"
                           zFract="0.18895455"/>
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                           id="a48"
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                           xFract="0.00937204"
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                           yFract="-0.01481398"
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                           zFract="0.38131008"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
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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="0.51350118"
                           y3="4.27856"
                           yFract="0.50693839"
                           z3="10.10845"
                           zFract="0.45492574"/>
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                           xFract="0.50282938"
                           y3="4.22115"
                           yFract="0.50013626"
                           z3="6.24681"
                           zFract="0.28113456"/>
                     <atom elementType="Ni"
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                           x3="6.36893"
                           xFract="0.75461256"
                           y3="4.23114"
                           yFract="0.50131991"
                           z3="8.4876"
                           zFract="0.3819802"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01567"
                           xFract="-0.00185664"
                           y3="2.12093"
                           yFract="0.25129502"
                           z3="8.45236"
                           zFract="0.38039424"/>
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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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                           id="a7"
                           x3="-0.01969"
                           xFract="-0.00233294"
                           y3="6.31155"
                           yFract="0.74781398"
                           z3="8.49418"
                           zFract="0.38227633"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0116"
                           xFract="0.00137441"
                           y3="-0.01909"
                           yFract="-0.00226185"
                           z3="6.40339"
                           zFract="0.28818137"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1091"
                           xFract="0.24989336"
                           y3="4.20855"
                           yFract="0.49864336"
                           z3="4.20528"
                           zFract="0.18925653"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00821"
                           xFract="-0.00097275"
                           y3="6.32266"
                           yFract="0.74913033"
                           z3="4.22131"
                           zFract="0.18997795"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23403"
                           xFract="0.50166232"
                           y3="6.35074"
                           yFract="0.75245735"
                           z3="4.2438"
                           zFract="0.1909901"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11253"
                           xFract="0.25029976"
                           y3="-0.01535"
                           yFract="-0.00181872"
                           z3="4.21836"
                           zFract="0.18984518"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03072"
                           xFract="-0.00363981"
                           y3="2.06986"
                           yFract="0.24524408"
                           z3="4.22833"
                           zFract="0.19029388"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22985"
                           xFract="0.50116706"
                           y3="2.05732"
                           yFract="0.24375829"
                           z3="8.57025"
                           zFract="0.38569982"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31492"
                           xFract="0.74821327"
                           y3="4.19971"
                           yFract="0.49759597"
                           z3="4.24494"
                           zFract="0.1910414"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00024"
                           xFract="-0.00002844"
                           y3="4.23489"
                           yFract="0.50176422"
                           z3="6.32325"
                           zFract="0.28457471"/>
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                           x3="2.09021"
                           xFract="0.24765521"
                           y3="-0.01815"
                           yFract="-0.00215047"
                           z3="8.65995"
                           zFract="0.38973672"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32364"
                           xFract="0.74924645"
                           y3="-0.00995"
                           yFract="-0.00117891"
                           z3="4.2728"
                           zFract="0.19229523"/>
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                           id="a25"
                           x3="6.32439"
                           xFract="0.74933531"
                           y3="6.3359"
                           yFract="0.75069905"
                           z3="6.43698"
                           zFract="0.28969307"/>
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                           id="a26"
                           x3="6.32662"
                           xFract="0.74959953"
                           y3="2.10111"
                           yFract="0.24894668"
                           z3="6.41932"
                           zFract="0.28889829"/>
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                           id="a27"
                           x3="4.22361"
                           xFract="0.50042773"
                           y3="6.38196"
                           yFract="0.7561564"
                           z3="8.65086"
                           zFract="0.38932763"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="4.22875"
                           xFract="0.50103673"
                           y3="2.05836"
                           yFract="0.24388152"
                           z3="4.25698"
                           zFract="0.19158326"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.36803"
                           xFract="0.75450592"
                           y3="-0.00048"
                           yFract="-0.00005687"
                           z3="8.55632"
                           zFract="0.38507291"/>
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                           xFract="0.50016114"
                           y3="-0.02734"
                           yFract="-0.00323934"
                           z3="6.43794"
                           zFract="0.28973627"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.25356161"
                           y3="6.35564"
                           yFract="0.75303791"
                           z3="6.42405"
                           zFract="0.28911116"/>
                     <atom elementType="Zn"
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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="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.25450474"
                           y3="2.08295"
                           yFract="0.24679502"
                           z3="6.38354"
                           zFract="0.28728803"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0180"
                           xFract="0.23909953"
                           y3="4.21723"
                           yFract="0.4996718"
                           z3="8.50873"
                           zFract="0.38293114"/>
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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="-0.02337"
                           xFract="-0.00276896"
                           y3="2.09946"
                           yFract="0.24875118"
                           z3="6.38641"
                           zFract="0.28741719"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a23 a59" order="S"/>
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                     <bond atomRefs2="a24 a57" order="S"/>
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                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
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                     <bond atomRefs2="a30 a69" order="S"/>
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                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
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                     <bond atomRefs2="a32 a80" order="S"/>
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                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.60">
                  <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="4.3353"
                           xFract="0.51366114"
                           y3="4.28246"
                           yFract="0.50740047"
                           z3="10.11186"
                           zFract="0.45507921"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24246"
                           xFract="0.50266114"
                           y3="4.21934"
                           yFract="0.4999218"
                           z3="6.24559"
                           zFract="0.28107966"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36749"
                           xFract="0.75444194"
                           y3="4.23029"
                           yFract="0.50121919"
                           z3="8.48867"
                           zFract="0.38202835"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01552"
                           xFract="-0.00183886"
                           y3="2.12145"
                           yFract="0.25135664"
                           z3="8.45389"
                           zFract="0.3804631"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.02091"
                           xFract="-0.00247749"
                           y3="6.31165"
                           yFract="0.74782583"
                           z3="8.47397"
                           zFract="0.38136679"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01111"
                           xFract="0.00131635"
                           y3="-0.01561"
                           yFract="-0.00184953"
                           z3="6.40189"
                           zFract="0.28811386"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10731"
                           xFract="0.24968128"
                           y3="4.20779"
                           yFract="0.49855332"
                           z3="4.20495"
                           zFract="0.18924167"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0067"
                           xFract="-0.00079384"
                           y3="6.3211"
                           yFract="0.7489455"
                           z3="4.21995"
                           zFract="0.18991674"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2345"
                           xFract="0.50171801"
                           y3="6.3522"
                           yFract="0.75263033"
                           z3="4.2416"
                           zFract="0.19089109"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11302"
                           xFract="0.25035782"
                           y3="-0.01453"
                           yFract="-0.00172156"
                           z3="4.21783"
                           zFract="0.18982133"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03113"
                           xFract="-0.00368839"
                           y3="2.07037"
                           yFract="0.2453045"
                           z3="4.22803"
                           zFract="0.19028038"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.22967"
                           xFract="0.50114573"
                           y3="2.05835"
                           yFract="0.24388033"
                           z3="8.56901"
                           zFract="0.38564401"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31621"
                           xFract="0.74836611"
                           y3="4.19896"
                           yFract="0.49750711"
                           z3="4.24402"
                           zFract="0.1910"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.00112"
                           xFract="-0.0001327"
                           y3="4.23339"
                           yFract="0.50158649"
                           z3="6.32193"
                           zFract="0.2845153"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09018"
                           xFract="0.24765166"
                           y3="-0.01787"
                           yFract="-0.0021173"
                           z3="8.66723"
                           zFract="0.39006436"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32238"
                           xFract="0.74909716"
                           y3="-0.00696"
                           yFract="-0.00082464"
                           z3="4.27229"
                           zFract="0.19227228"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31821"
                           xFract="0.74860308"
                           y3="6.33575"
                           yFract="0.75068128"
                           z3="6.43586"
                           zFract="0.28964266"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32732"
                           xFract="0.74968246"
                           y3="2.1021"
                           yFract="0.24906398"
                           z3="6.4209"
                           zFract="0.2889694"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22543"
                           xFract="0.50064336"
                           y3="6.3836"
                           yFract="0.75635071"
                           z3="8.65365"
                           zFract="0.3894532"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22931"
                           xFract="0.50110308"
                           y3="2.05703"
                           yFract="0.24372393"
                           z3="4.25552"
                           zFract="0.19151755"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36961"
                           xFract="0.75469313"
                           y3="-0.00107"
                           yFract="-0.00012678"
                           z3="8.55773"
                           zFract="0.38513636"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22098"
                           xFract="0.50011611"
                           y3="-0.02732"
                           yFract="-0.00323697"
                           z3="6.43597"
                           zFract="0.28964761"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14365"
                           xFract="0.25398697"
                           y3="6.35688"
                           yFract="0.75318483"
                           z3="6.42571"
                           zFract="0.28918587"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14729"
                           xFract="0.25441825"
                           y3="2.0818"
                           yFract="0.24665877"
                           z3="6.38426"
                           zFract="0.28732043"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01909"
                           xFract="0.23922867"
                           y3="4.21488"
                           yFract="0.49939336"
                           z3="8.5093"
                           zFract="0.3829568"/>
                     <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="-0.02203"
                           xFract="-0.00261019"
                           y3="2.09926"
                           yFract="0.24872749"
                           z3="6.38802"
                           zFract="0.28748965"/>
                     <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="2.09057"
                           xFract="0.24769787"
                           y3="0.0071"
                           yFract="0.00084123"
                           z3="6.26469"
                           zFract="0.28193924"/>
                     <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="0.01056"
                           xFract="0.00125118"
                           y3="-0.02536"
                           yFract="-0.00300474"
                           z3="4.19995"
                           zFract="0.18901665"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07808"
                           xFract="0.00925118"
                           y3="-0.12446"
                           yFract="-0.01474645"
                           z3="8.47365"
                           zFract="0.38135239"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24573697"
                           y3="2.10818"
                           yFract="0.24978436"
                           z3="4.20573"
                           zFract="0.18927678"/>
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                           xFract="0.24678436"
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                           yFract="0.26291588"
                           z3="8.58166"
                           zFract="0.38621332"/>
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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="0.50418128"
                           y3="2.21541"
                           yFract="0.26248934"
                           z3="6.5765"
                           zFract="0.2959721"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75308412"
                           y3="0.01233"
                           yFract="0.0014609"
                           z3="6.47397"
                           zFract="0.29135779"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49738863"
                           y3="-0.04327"
                           yFract="-0.00512678"
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                           zFract="0.1944595"/>
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                           xFract="0.49255213"
                           y3="-0.00842"
                           yFract="-0.00099763"
                           z3="8.5921"
                           zFract="0.38668317"/>
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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="6.34019"
                           xFract="0.75120735"
                           y3="2.13227"
                           yFract="0.25263863"
                           z3="4.23875"
                           zFract="0.19076283"/>
                     <atom elementType="O"
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                           x3="6.37678"
                           xFract="0.75554265"
                           y3="2.10172"
                           yFract="0.24901896"
                           z3="8.68702"
                           zFract="0.390955"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.62">
                  <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="4.33594"
                           xFract="0.51373697"
                           y3="4.28387"
                           yFract="0.50756754"
                           z3="10.11047"
                           zFract="0.45501665"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24169"
                           xFract="0.50256991"
                           y3="4.21953"
                           yFract="0.49994431"
                           z3="6.24333"
                           zFract="0.28097795"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3696"
                           xFract="0.75469194"
                           y3="4.22966"
                           yFract="0.50114455"
                           z3="8.48871"
                           zFract="0.38203015"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01569"
                           xFract="-0.001859"
                           y3="2.12191"
                           yFract="0.25141114"
                           z3="8.45461"
                           zFract="0.3804955"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01891"
                           xFract="-0.00224052"
                           y3="6.31081"
                           yFract="0.7477263"
                           z3="8.46824"
                           zFract="0.38110891"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01105"
                           xFract="0.00130924"
                           y3="-0.01591"
                           yFract="-0.00188507"
                           z3="6.40068"
                           zFract="0.28805941"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10789"
                           xFract="0.24975"
                           y3="4.2086"
                           yFract="0.49864929"
                           z3="4.20534"
                           zFract="0.18925923"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00682"
                           xFract="-0.00080806"
                           y3="6.32247"
                           yFract="0.74910782"
                           z3="4.22214"
                           zFract="0.1900153"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23495"
                           xFract="0.50177133"
                           y3="6.35049"
                           yFract="0.75242773"
                           z3="4.2409"
                           zFract="0.19085959"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11149"
                           xFract="0.25017654"
                           y3="-0.01477"
                           yFract="-0.00175"
                           z3="4.2180"
                           zFract="0.18982898"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03041"
                           xFract="-0.00360308"
                           y3="2.06915"
                           yFract="0.24515995"
                           z3="4.22784"
                           zFract="0.19027183"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23007"
                           xFract="0.50119313"
                           y3="2.05752"
                           yFract="0.24378199"
                           z3="8.56934"
                           zFract="0.38565887"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31534"
                           xFract="0.74826303"
                           y3="4.19993"
                           yFract="0.49762204"
                           z3="4.24382"
                           zFract="0.190991"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.00084"
                           xFract="-0.00009953"
                           y3="4.23398"
                           yFract="0.5016564"
                           z3="6.32321"
                           zFract="0.28457291"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09039"
                           xFract="0.24767654"
                           y3="-0.01843"
                           yFract="-0.00218365"
                           z3="8.67071"
                           zFract="0.39022097"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32339"
                           xFract="0.74921682"
                           y3="-0.00658"
                           yFract="-0.00077962"
                           z3="4.27217"
                           zFract="0.19226688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31702"
                           xFract="0.74846209"
                           y3="6.33593"
                           yFract="0.75070261"
                           z3="6.43484"
                           zFract="0.28959676"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32752"
                           xFract="0.74970616"
                           y3="2.10222"
                           yFract="0.2490782"
                           z3="6.42226"
                           zFract="0.2890306"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22627"
                           xFract="0.50074289"
                           y3="6.38488"
                           yFract="0.75650237"
                           z3="8.65521"
                           zFract="0.3895234"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22955"
                           xFract="0.50113152"
                           y3="2.05735"
                           yFract="0.24376185"
                           z3="4.25502"
                           zFract="0.19149505"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37018"
                           xFract="0.75476066"
                           y3="-0.00092"
                           yFract="-0.000109"
                           z3="8.55849"
                           zFract="0.38517057"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22081"
                           xFract="0.50009597"
                           y3="-0.02677"
                           yFract="-0.0031718"
                           z3="6.43681"
                           zFract="0.28968542"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14377"
                           xFract="0.25400118"
                           y3="6.35701"
                           yFract="0.75320024"
                           z3="6.42632"
                           zFract="0.28921332"/>
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                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="2.14696"
                           xFract="0.25437915"
                           y3="2.08137"
                           yFract="0.24660782"
                           z3="6.38479"
                           zFract="0.28734428"/>
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                           id="a40"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23914218"
                           y3="4.21486"
                           yFract="0.499391"
                           z3="8.50969"
                           zFract="0.38297435"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.0026019"
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                           yFract="0.24878081"
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                           y3="0.0000"
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                           yFract="0.00091351"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
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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="4.33691"
                           xFract="0.5138519"
                           y3="4.28599"
                           yFract="0.50781872"
                           z3="10.10839"
                           zFract="0.45492304"/>
                     <atom elementType="Ni"
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                           x3="4.24055"
                           xFract="0.50243483"
                           y3="4.21982"
                           yFract="0.49997867"
                           z3="6.23995"
                           zFract="0.28082583"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37275"
                           xFract="0.75506517"
                           y3="4.22871"
                           yFract="0.50103199"
                           z3="8.48877"
                           zFract="0.38203285"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01595"
                           xFract="-0.00188981"
                           y3="2.12261"
                           yFract="0.25149408"
                           z3="8.45569"
                           zFract="0.3805441"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01591"
                           xFract="-0.00188507"
                           y3="6.30954"
                           yFract="0.74757583"
                           z3="8.45965"
                           zFract="0.38072232"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01096"
                           xFract="0.00129858"
                           y3="-0.01635"
                           yFract="-0.0019372"
                           z3="6.39887"
                           zFract="0.28797795"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10877"
                           xFract="0.24985427"
                           y3="4.2098"
                           yFract="0.49879147"
                           z3="4.20592"
                           zFract="0.18928533"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0070"
                           xFract="-0.00082938"
                           y3="6.32453"
                           yFract="0.7493519"
                           z3="4.22543"
                           zFract="0.19016337"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23562"
                           xFract="0.50185071"
                           y3="6.34792"
                           yFract="0.75212322"
                           z3="4.23985"
                           zFract="0.19081233"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10919"
                           xFract="0.24990403"
                           y3="-0.01513"
                           yFract="-0.00179265"
                           z3="4.21826"
                           zFract="0.18984068"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02932"
                           xFract="-0.00347393"
                           y3="2.06732"
                           yFract="0.24494313"
                           z3="4.22756"
                           zFract="0.19025923"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23067"
                           xFract="0.50126422"
                           y3="2.05627"
                           yFract="0.24363389"
                           z3="8.56983"
                           zFract="0.38568092"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31403"
                           xFract="0.74810782"
                           y3="4.20138"
                           yFract="0.49779384"
                           z3="4.24351"
                           zFract="0.19097705"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.00041"
                           xFract="-0.00004858"
                           y3="4.23486"
                           yFract="0.50176066"
                           z3="6.32513"
                           zFract="0.28465932"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09071"
                           xFract="0.24771445"
                           y3="-0.01928"
                           yFract="-0.00228436"
                           z3="8.67593"
                           zFract="0.3904559"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3249"
                           xFract="0.74939573"
                           y3="-0.00601"
                           yFract="-0.00071209"
                           z3="4.27197"
                           zFract="0.19225788"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31524"
                           xFract="0.74825118"
                           y3="6.3362"
                           yFract="0.7507346"
                           z3="6.43331"
                           zFract="0.2895279"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32783"
                           xFract="0.74974289"
                           y3="2.1024"
                           yFract="0.24909953"
                           z3="6.42429"
                           zFract="0.28912196"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22752"
                           xFract="0.500891"
                           y3="6.38681"
                           yFract="0.75673104"
                           z3="8.65754"
                           zFract="0.38962826"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22991"
                           xFract="0.50117417"
                           y3="2.05782"
                           yFract="0.24381754"
                           z3="4.25429"
                           zFract="0.1914622"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37105"
                           xFract="0.75486374"
                           y3="-0.0007"
                           yFract="-0.00008294"
                           z3="8.55962"
                           zFract="0.38522142"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22054"
                           xFract="0.50006398"
                           y3="-0.02594"
                           yFract="-0.00307346"
                           z3="6.43808"
                           zFract="0.28974257"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14396"
                           xFract="0.2540237"
                           y3="6.35722"
                           yFract="0.75322512"
                           z3="6.42725"
                           zFract="0.28925518"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14645"
                           xFract="0.25431872"
                           y3="2.08072"
                           yFract="0.24653081"
                           z3="6.3856"
                           zFract="0.28738074"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01725"
                           xFract="0.23901066"
                           y3="4.21482"
                           yFract="0.49938626"
                           z3="8.51027"
                           zFract="0.38300045"/>
                     <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="-0.02184"
                           xFract="-0.00258768"
                           y3="2.1004"
                           yFract="0.24886256"
                           z3="6.38873"
                           zFract="0.2875216"/>
                     <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="2.09056"
                           xFract="0.24769668"
                           y3="0.00862"
                           yFract="0.00102133"
                           z3="6.2652"
                           zFract="0.2819622"/>
                     <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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                           xFract="0.00119905"
                           y3="-0.02313"
                           yFract="-0.00274052"
                           z3="4.19994"
                           zFract="0.1890162"/>
                     <atom elementType="O"
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                           x3="0.07674"
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                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
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                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.65">
                  <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="4.33839"
                           xFract="0.51402725"
                           y3="4.28924"
                           yFract="0.50820379"
                           z3="10.10518"
                           zFract="0.45477858"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23877"
                           xFract="0.50222393"
                           y3="4.22027"
                           yFract="0.50003199"
                           z3="6.23474"
                           zFract="0.28059136"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37761"
                           xFract="0.755641"
                           y3="4.22725"
                           yFract="0.500859"
                           z3="8.48887"
                           zFract="0.38203735"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01634"
                           xFract="-0.00193602"
                           y3="2.12368"
                           yFract="0.25162085"
                           z3="8.45735"
                           zFract="0.38061881"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01128"
                           xFract="-0.00133649"
                           y3="6.30759"
                           yFract="0.74734479"
                           z3="8.44642"
                           zFract="0.38012691"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01082"
                           xFract="0.00128199"
                           y3="-0.01703"
                           yFract="-0.00201777"
                           z3="6.39608"
                           zFract="0.28785239"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11013"
                           xFract="0.2500154"
                           y3="4.21166"
                           yFract="0.49901185"
                           z3="4.20683"
                           zFract="0.18932628"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00729"
                           xFract="-0.00086374"
                           y3="6.3277"
                           yFract="0.74972749"
                           z3="4.23049"
                           zFract="0.19039109"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23665"
                           xFract="0.50197275"
                           y3="6.34397"
                           yFract="0.75165521"
                           z3="4.23822"
                           zFract="0.19073897"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10564"
                           xFract="0.24948341"
                           y3="-0.01568"
                           yFract="-0.00185782"
                           z3="4.21866"
                           zFract="0.18985869"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02765"
                           xFract="-0.00327607"
                           y3="2.06451"
                           yFract="0.24461019"
                           z3="4.22711"
                           zFract="0.19023897"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2316"
                           xFract="0.50137441"
                           y3="2.05435"
                           yFract="0.2434064"
                           z3="8.5706"
                           zFract="0.38571557"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31201"
                           xFract="0.74786848"
                           y3="4.20362"
                           yFract="0.49805924"
                           z3="4.24304"
                           zFract="0.1909559"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00024"
                           xFract="0.00002844"
                           y3="4.23622"
                           yFract="0.5019218"
                           z3="6.32808"
                           zFract="0.28479208"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09119"
                           xFract="0.24777133"
                           y3="-0.02058"
                           yFract="-0.00243839"
                           z3="8.68397"
                           zFract="0.39081773"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32722"
                           xFract="0.74967062"
                           y3="-0.00513"
                           yFract="-0.00060782"
                           z3="4.27168"
                           zFract="0.19224482"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31249"
                           xFract="0.74792536"
                           y3="6.33661"
                           yFract="0.75078318"
                           z3="6.43095"
                           zFract="0.28942169"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32829"
                           xFract="0.74979739"
                           y3="2.10268"
                           yFract="0.2491327"
                           z3="6.42742"
                           zFract="0.28926283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22946"
                           xFract="0.50112085"
                           y3="6.38978"
                           yFract="0.75708294"
                           z3="8.66113"
                           zFract="0.38978983"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23046"
                           xFract="0.50123934"
                           y3="2.05854"
                           yFract="0.24390284"
                           z3="4.25315"
                           zFract="0.19141089"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37238"
                           xFract="0.75502133"
                           y3="-0.00035"
                           yFract="-0.00004147"
                           z3="8.56136"
                           zFract="0.38529973"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22013"
                           xFract="0.5000154"
                           y3="-0.02467"
                           yFract="-0.00292299"
                           z3="6.44002"
                           zFract="0.28982988"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14424"
                           xFract="0.25405687"
                           y3="6.35755"
                           yFract="0.75326422"
                           z3="6.42868"
                           zFract="0.28931953"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14568"
                           xFract="0.25422749"
                           y3="2.07972"
                           yFract="0.24641232"
                           z3="6.38683"
                           zFract="0.28743609"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01554"
                           xFract="0.23880806"
                           y3="4.21477"
                           yFract="0.49938033"
                           z3="8.51117"
                           zFract="0.38304095"/>
                     <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="-0.02167"
                           xFract="-0.00256754"
                           y3="2.10146"
                           yFract="0.24898815"
                           z3="6.38939"
                           zFract="0.28755131"/>
                     <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="2.09055"
                           xFract="0.2476955"
                           y3="0.01003"
                           yFract="0.00118839"
                           z3="6.26567"
                           zFract="0.28198335"/>
                     <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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                           xFract="0.00115047"
                           y3="-0.02106"
                           yFract="-0.00249526"
                           z3="4.19993"
                           zFract="0.18901575"/>
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                           xFract="0.00894431"
                           y3="-0.11749"
                           yFract="-0.01392062"
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                           zFract="0.38115302"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2498128"
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                           yFract="0.26238744"
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                           zFract="0.29571737"/>
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                           y3="0.0000"
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                           yFract="0.2500"
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                           yFract="0.24939218"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           yFract="0.49808412"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.66">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.34438"
                           yFract="0.75170379"
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                           y3="4.2200"
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                           y3="6.33682"
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                           y3="2.10297"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50125118"
                           y3="2.05831"
                           yFract="0.24387559"
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                           yFract="0.0000"
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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"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.34141"
                           xFract="0.51438507"
                           y3="4.2934"
                           yFract="0.50869668"
                           z3="10.09713"
                           zFract="0.45441629"/>
                     <atom elementType="Ni"
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                           x3="4.23725"
                           xFract="0.50204384"
                           y3="4.21952"
                           yFract="0.49994313"
                           z3="6.23218"
                           zFract="0.28047615"/>
                     <atom elementType="Ni"
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                           x3="6.37738"
                           xFract="0.75561374"
                           y3="4.22601"
                           yFract="0.50071209"
                           z3="8.4888"
                           zFract="0.3820342"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01442"
                           xFract="-0.00170853"
                           y3="2.11986"
                           yFract="0.25116825"
                           z3="8.45777"
                           zFract="0.38063771"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01685"
                           xFract="-0.00199645"
                           y3="6.3139"
                           yFract="0.74809242"
                           z3="8.44203"
                           zFract="0.37992934"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01018"
                           xFract="0.00120616"
                           y3="-0.01504"
                           yFract="-0.00178199"
                           z3="6.39758"
                           zFract="0.28791989"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10863"
                           xFract="0.24983768"
                           y3="4.21138"
                           yFract="0.49897867"
                           z3="4.20502"
                           zFract="0.18924482"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00866"
                           xFract="-0.00102607"
                           y3="6.3269"
                           yFract="0.7496327"
                           z3="4.23683"
                           zFract="0.19067642"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23498"
                           xFract="0.50177488"
                           y3="6.34591"
                           yFract="0.75188507"
                           z3="4.2356"
                           zFract="0.19062106"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10493"
                           xFract="0.24939929"
                           y3="-0.01808"
                           yFract="-0.00214218"
                           z3="4.21998"
                           zFract="0.18991809"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02595"
                           xFract="-0.00307464"
                           y3="2.06745"
                           yFract="0.24495853"
                           z3="4.22807"
                           zFract="0.19028218"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23379"
                           xFract="0.50163389"
                           y3="2.05458"
                           yFract="0.24343365"
                           z3="8.57185"
                           zFract="0.38577183"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31517"
                           xFract="0.74824289"
                           y3="4.2040"
                           yFract="0.49810427"
                           z3="4.24394"
                           zFract="0.1909964"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00018"
                           xFract="0.00002133"
                           y3="4.23337"
                           yFract="0.50158412"
                           z3="6.32213"
                           zFract="0.2845243"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08814"
                           xFract="0.24740995"
                           y3="-0.02232"
                           yFract="-0.00264455"
                           z3="8.69578"
                           zFract="0.39134923"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32765"
                           xFract="0.74972156"
                           y3="-0.00349"
                           yFract="-0.00041351"
                           z3="4.27158"
                           zFract="0.19224032"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.30776"
                           xFract="0.74736493"
                           y3="6.33754"
                           yFract="0.75089336"
                           z3="6.42822"
                           zFract="0.28929883"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32923"
                           xFract="0.74990877"
                           y3="2.1040"
                           yFract="0.2492891"
                           z3="6.4309"
                           zFract="0.28941944"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.23605"
                           xFract="0.50190166"
                           y3="6.3930"
                           yFract="0.75746445"
                           z3="8.66634"
                           zFract="0.3900243"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23085"
                           xFract="0.50128555"
                           y3="2.0575"
                           yFract="0.24377962"
                           z3="4.25243"
                           zFract="0.19137849"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37884"
                           xFract="0.75578673"
                           y3="-0.0015"
                           yFract="-0.00017773"
                           z3="8.56348"
                           zFract="0.38539514"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21868"
                           xFract="0.4998436"
                           y3="-0.0234"
                           yFract="-0.00277251"
                           z3="6.4409"
                           zFract="0.28986949"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14746"
                           xFract="0.25443839"
                           y3="6.35879"
                           yFract="0.75341114"
                           z3="6.42637"
                           zFract="0.28921557"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14275"
                           xFract="0.25388033"
                           y3="2.07825"
                           yFract="0.24623815"
                           z3="6.39006"
                           zFract="0.28758146"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01397"
                           xFract="0.23862204"
                           y3="4.20945"
                           yFract="0.49875"
                           z3="8.51432"
                           zFract="0.38318272"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.02403"
                           xFract="-0.00284716"
                           y3="2.10206"
                           yFract="0.24905924"
                           z3="6.39092"
                           zFract="0.28762016"/>
                     <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="2.09033"
                           xFract="0.24766943"
                           y3="0.00941"
                           yFract="0.00111493"
                           z3="6.26573"
                           zFract="0.28198605"/>
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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="0.00685"
                           xFract="0.00081161"
                           y3="-0.01691"
                           yFract="-0.00200355"
                           z3="4.20081"
                           zFract="0.18905536"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00905924"
                           y3="-0.10517"
                           yFract="-0.0124609"
                           z3="8.46247"
                           zFract="0.38084923"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24519905"
                           y3="2.10863"
                           yFract="0.24983768"
                           z3="4.20281"
                           zFract="0.18914536"/>
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                           x3="2.08581"
                           xFract="0.24713389"
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                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.70">
                  <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="4.34236"
                           xFract="0.51449763"
                           y3="4.29478"
                           yFract="0.50886019"
                           z3="10.09885"
                           zFract="0.4544937"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23677"
                           xFract="0.50198697"
                           y3="4.21923"
                           yFract="0.49990877"
                           z3="6.23162"
                           zFract="0.28045095"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3772"
                           xFract="0.75559242"
                           y3="4.22558"
                           yFract="0.50066114"
                           z3="8.48875"
                           zFract="0.38203195"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01382"
                           xFract="-0.00163744"
                           y3="2.1187"
                           yFract="0.25103081"
                           z3="8.45785"
                           zFract="0.38064131"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01824"
                           xFract="-0.00216114"
                           y3="6.31533"
                           yFract="0.74826185"
                           z3="8.44153"
                           zFract="0.37990684"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00998"
                           xFract="0.00118246"
                           y3="-0.01438"
                           yFract="-0.00170379"
                           z3="6.39802"
                           zFract="0.28793969"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10834"
                           xFract="0.24980332"
                           y3="4.21101"
                           yFract="0.49893483"
                           z3="4.20451"
                           zFract="0.18922187"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0091"
                           xFract="-0.0010782"
                           y3="6.32659"
                           yFract="0.74959597"
                           z3="4.23839"
                           zFract="0.19074662"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23438"
                           xFract="0.50170379"
                           y3="6.34666"
                           yFract="0.75197393"
                           z3="4.23477"
                           zFract="0.19058371"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10498"
                           xFract="0.24940521"
                           y3="-0.01863"
                           yFract="-0.00220735"
                           z3="4.22026"
                           zFract="0.18993069"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02561"
                           xFract="-0.00303436"
                           y3="2.06843"
                           yFract="0.24507464"
                           z3="4.22837"
                           zFract="0.19029568"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23445"
                           xFract="0.50171209"
                           y3="2.05484"
                           yFract="0.24346445"
                           z3="8.57222"
                           zFract="0.38578848"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31591"
                           xFract="0.74833057"
                           y3="4.20395"
                           yFract="0.49809834"
                           z3="4.24419"
                           zFract="0.19100765"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00017"
                           xFract="0.00002014"
                           y3="4.23245"
                           yFract="0.50147512"
                           z3="6.32061"
                           zFract="0.2844559"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08737"
                           xFract="0.24731872"
                           y3="-0.02286"
                           yFract="-0.00270853"
                           z3="8.6988"
                           zFract="0.39148515"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32753"
                           xFract="0.74970735"
                           y3="-0.00296"
                           yFract="-0.00035071"
                           z3="4.27159"
                           zFract="0.19224077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.30645"
                           xFract="0.74720972"
                           y3="6.33777"
                           yFract="0.75092062"
                           z3="6.42741"
                           zFract="0.28926238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32934"
                           xFract="0.7499218"
                           y3="2.10437"
                           yFract="0.24933294"
                           z3="6.43176"
                           zFract="0.28945815"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.23784"
                           xFract="0.50211374"
                           y3="6.39376"
                           yFract="0.7575545"
                           z3="8.66765"
                           zFract="0.39008326"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23087"
                           xFract="0.50128791"
                           y3="2.05718"
                           yFract="0.24374171"
                           z3="4.25231"
                           zFract="0.19137309"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38058"
                           xFract="0.75599289"
                           y3="-0.00162"
                           yFract="-0.00019194"
                           z3="8.56397"
                           zFract="0.38541719"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21826"
                           xFract="0.49979384"
                           y3="-0.02314"
                           yFract="-0.00274171"
                           z3="6.44112"
                           zFract="0.28987939"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14848"
                           xFract="0.25455924"
                           y3="6.35894"
                           yFract="0.75342891"
                           z3="6.42577"
                           zFract="0.28918857"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14196"
                           xFract="0.25378673"
                           y3="2.07786"
                           yFract="0.24619194"
                           z3="6.39104"
                           zFract="0.28762556"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01353"
                           xFract="0.23856991"
                           y3="4.2084"
                           yFract="0.49862559"
                           z3="8.51523"
                           zFract="0.38322367"/>
                     <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="-0.02472"
                           xFract="-0.00292891"
                           y3="2.10209"
                           yFract="0.2490628"
                           z3="6.39119"
                           zFract="0.28763231"/>
                     <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="2.09026"
                           xFract="0.24766114"
                           y3="0.00922"
                           yFract="0.00109242"
                           z3="6.26566"
                           zFract="0.2819829"/>
                     <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="0.00602"
                           xFract="0.00071327"
                           y3="-0.01609"
                           yFract="-0.0019064"
                           z3="4.20123"
                           zFract="0.18907426"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07673"
                           xFract="0.00909123"
                           y3="-0.10112"
                           yFract="-0.01198104"
                           z3="8.46097"
                           zFract="0.38078173"/>
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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="0.24523104"
                           y3="2.10866"
                           yFract="0.24984123"
                           z3="4.20238"
                           zFract="0.18912601"/>
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                           xFract="0.24719787"
                           y3="2.20765"
                           yFract="0.26156991"
                           z3="8.59983"
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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="0.50379976"
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                           yFract="0.26226777"
                           z3="6.56867"
                           zFract="0.29561971"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75167062"
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                           yFract="0.2530936"
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                           xFract="0.75566114"
                           y3="2.10853"
                           yFract="0.24982583"
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                           xFract="0.0000"
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                           xFract="-0.00217299"
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                           yFract="0.75027725"
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                           zFract="0.28442349"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12105"
                           xFract="0.25130924"
                           y3="4.20046"
                           yFract="0.49768483"
                           z3="6.31714"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00902133"
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                           xFract="0.2500"
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                           yFract="0.7500"
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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.71">
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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="0.51448223"
                           y3="4.2946"
                           yFract="0.50883886"
                           z3="10.09862"
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                           xFract="0.50199408"
                           y3="4.21927"
                           yFract="0.49991351"
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                           xFract="0.75559597"
                           y3="4.22564"
                           yFract="0.50066825"
                           z3="8.48876"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="0.25104976"
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                           zFract="0.38064086"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="6.31513"
                           yFract="0.74823815"
                           z3="8.4416"
                           zFract="0.37990999"/>
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                           x3="0.0100"
                           xFract="0.00118483"
                           y3="-0.01447"
                           yFract="-0.00171445"
                           z3="6.39796"
                           zFract="0.28793699"/>
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                           xFract="0.24980806"
                           y3="4.21106"
                           yFract="0.49894076"
                           z3="4.20458"
                           zFract="0.18922502"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00904"
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                           y3="6.32663"
                           yFract="0.74960071"
                           z3="4.23818"
                           zFract="0.19073717"/>
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                           x3="4.23446"
                           xFract="0.50171327"
                           y3="6.34656"
                           yFract="0.75196209"
                           z3="4.23488"
                           zFract="0.19058866"/>
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                           x3="2.10497"
                           xFract="0.24940403"
                           y3="-0.01855"
                           yFract="-0.00219787"
                           z3="4.22022"
                           zFract="0.18992889"/>
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                           xFract="-0.0030391"
                           y3="2.06829"
                           yFract="0.24505806"
                           z3="4.22833"
                           zFract="0.19029388"/>
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                           xFract="0.50170261"
                           y3="2.0548"
                           yFract="0.24345972"
                           z3="8.57217"
                           zFract="0.38578623"/>
                     <atom elementType="Mg"
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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"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74831872"
                           y3="4.20395"
                           yFract="0.49809834"
                           z3="4.24415"
                           zFract="0.19100585"/>
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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="4.23257"
                           yFract="0.50148934"
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                           zFract="0.2844649"/>
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                           y3="-0.02279"
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                           z3="8.69839"
                           zFract="0.3914667"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74970972"
                           y3="-0.00303"
                           yFract="-0.000359"
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                           zFract="0.19224077"/>
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                           xFract="0.74723104"
                           y3="6.33774"
                           yFract="0.75091706"
                           z3="6.42752"
                           zFract="0.28926733"/>
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                           xFract="0.74991943"
                           y3="2.10432"
                           yFract="0.24932701"
                           z3="6.43164"
                           zFract="0.28945275"/>
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                           xFract="0.50208531"
                           y3="6.39366"
                           yFract="0.75754265"
                           z3="8.66747"
                           zFract="0.39007516"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.23087"
                           xFract="0.50128791"
                           y3="2.05723"
                           yFract="0.24374763"
                           z3="4.25233"
                           zFract="0.19137399"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           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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                           xFract="0.75596445"
                           y3="-0.0016"
                           yFract="-0.00018957"
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                           yFract="-0.00274645"
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                           x3="2.1100"
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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.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>
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                           x3="4.34232"
                           xFract="0.51449289"
                           y3="4.29472"
                           yFract="0.50885308"
                           z3="10.09878"
                           zFract="0.45449055"/>
                     <atom elementType="Ni"
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                           x3="4.23679"
                           xFract="0.50198934"
                           y3="4.21924"
                           yFract="0.49990995"
                           z3="6.23164"
                           zFract="0.28045185"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37721"
                           xFract="0.7555936"
                           y3="4.2256"
                           yFract="0.50066351"
                           z3="8.48875"
                           zFract="0.38203195"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01385"
                           xFract="-0.001641"
                           y3="2.11875"
                           yFract="0.25103673"
                           z3="8.45784"
                           zFract="0.38064086"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01818"
                           xFract="-0.00215403"
                           y3="6.31527"
                           yFract="0.74825474"
                           z3="8.44155"
                           zFract="0.37990774"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00998"
                           xFract="0.00118246"
                           y3="-0.0144"
                           yFract="-0.00170616"
                           z3="6.3980"
                           zFract="0.28793879"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10835"
                           xFract="0.2498045"
                           y3="4.21103"
                           yFract="0.4989372"
                           z3="4.20453"
                           zFract="0.18922277"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00908"
                           xFract="-0.00107583"
                           y3="6.3266"
                           yFract="0.74959716"
                           z3="4.23833"
                           zFract="0.19074392"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23441"
                           xFract="0.50170735"
                           y3="6.34663"
                           yFract="0.75197038"
                           z3="4.2348"
                           zFract="0.19058506"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10497"
                           xFract="0.24940403"
                           y3="-0.01861"
                           yFract="-0.00220498"
                           z3="4.22024"
                           zFract="0.18992979"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02562"
                           xFract="-0.00303555"
                           y3="2.06838"
                           yFract="0.24506872"
                           z3="4.22836"
                           zFract="0.19029523"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23443"
                           xFract="0.50170972"
                           y3="2.05483"
                           yFract="0.24346327"
                           z3="8.57221"
                           zFract="0.38578803"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31588"
                           xFract="0.74832701"
                           y3="4.20395"
                           yFract="0.49809834"
                           z3="4.24418"
                           zFract="0.1910072"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00017"
                           xFract="0.00002014"
                           y3="4.23249"
                           yFract="0.50147986"
                           z3="6.32067"
                           zFract="0.2844586"/>
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                           id="a22"
                           x3="2.08741"
                           xFract="0.24732346"
                           y3="-0.02284"
                           yFract="-0.00270616"
                           z3="8.69867"
                           zFract="0.3914793"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32754"
                           xFract="0.74970853"
                           y3="-0.00298"
                           yFract="-0.00035308"
                           z3="4.27159"
                           zFract="0.19224077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.30651"
                           xFract="0.74721682"
                           y3="6.33776"
                           yFract="0.75091943"
                           z3="6.42745"
                           zFract="0.28926418"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32933"
                           xFract="0.74992062"
                           y3="2.10435"
                           yFract="0.24933057"
                           z3="6.43172"
                           zFract="0.28945635"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.23777"
                           xFract="0.50210545"
                           y3="6.39373"
                           yFract="0.75755095"
                           z3="8.66759"
                           zFract="0.39008056"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23087"
                           xFract="0.50128791"
                           y3="2.0572"
                           yFract="0.24374408"
                           z3="4.25232"
                           zFract="0.19137354"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3805"
                           xFract="0.75598341"
                           y3="-0.00162"
                           yFract="-0.00019194"
                           z3="8.56395"
                           zFract="0.38541629"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21828"
                           xFract="0.49979621"
                           y3="-0.02315"
                           yFract="-0.00274289"
                           z3="6.44111"
                           zFract="0.28987894"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14844"
                           xFract="0.2545545"
                           y3="6.35894"
                           yFract="0.75342891"
                           z3="6.4258"
                           zFract="0.28918992"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1420"
                           xFract="0.25379147"
                           y3="2.07788"
                           yFract="0.24619431"
                           z3="6.3910"
                           zFract="0.28762376"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01355"
                           xFract="0.23857227"
                           y3="4.20845"
                           yFract="0.49863152"
                           z3="8.51519"
                           zFract="0.38322187"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.02469"
                           xFract="-0.00292536"
                           y3="2.10209"
                           yFract="0.2490628"
                           z3="6.39117"
                           zFract="0.28763141"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24766114"
                           y3="0.00923"
                           yFract="0.0010936"
                           z3="6.26566"
                           zFract="0.2819829"/>
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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="0.00071801"
                           y3="-0.01613"
                           yFract="-0.00191114"
                           z3="4.20121"
                           zFract="0.18907336"/>
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                           xFract="0.00909005"
                           y3="-0.10129"
                           yFract="-0.01200118"
                           z3="8.46103"
                           zFract="0.38078443"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24522986"
                           y3="2.10866"
                           yFract="0.24984123"
                           z3="4.2024"
                           zFract="0.18912691"/>
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                           xFract="0.2471955"
                           y3="2.20769"
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                           zFract="0.387027"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50379976"
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                           yFract="0.26226896"
                           z3="6.56868"
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                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.75">
                  <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="4.34273"
                           xFract="0.51454147"
                           y3="4.29473"
                           yFract="0.50885427"
                           z3="10.09823"
                           zFract="0.4544658"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23625"
                           xFract="0.50192536"
                           y3="4.21898"
                           yFract="0.49987915"
                           z3="6.2315"
                           zFract="0.28044554"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37743"
                           xFract="0.75561967"
                           y3="4.22496"
                           yFract="0.50058768"
                           z3="8.48848"
                           zFract="0.3820198"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01348"
                           xFract="-0.00159716"
                           y3="2.11827"
                           yFract="0.25097986"
                           z3="8.45789"
                           zFract="0.38064311"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01745"
                           xFract="-0.00206754"
                           y3="6.31439"
                           yFract="0.74815047"
                           z3="8.44284"
                           zFract="0.3799658"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00984"
                           xFract="0.00116588"
                           y3="-0.0140"
                           yFract="-0.00165877"
                           z3="6.39788"
                           zFract="0.28793339"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10888"
                           xFract="0.2498673"
                           y3="4.21015"
                           yFract="0.49883294"
                           z3="4.20447"
                           zFract="0.18922007"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00941"
                           xFract="-0.00111493"
                           y3="6.32659"
                           yFract="0.74959597"
                           z3="4.23854"
                           zFract="0.19075338"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23385"
                           xFract="0.501641"
                           y3="6.34699"
                           yFract="0.75201303"
                           z3="4.23408"
                           zFract="0.19055266"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10547"
                           xFract="0.24946327"
                           y3="-0.0183"
                           yFract="-0.00216825"
                           z3="4.2200"
                           zFract="0.18991899"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0258"
                           xFract="-0.00305687"
                           y3="2.06888"
                           yFract="0.24512796"
                           z3="4.22848"
                           zFract="0.19030063"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23483"
                           xFract="0.50175711"
                           y3="2.05523"
                           yFract="0.24351066"
                           z3="8.57243"
                           zFract="0.38579793"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31529"
                           xFract="0.74825711"
                           y3="4.20362"
                           yFract="0.49805924"
                           z3="4.24416"
                           zFract="0.1910063"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00031"
                           xFract="0.00003673"
                           y3="4.2320"
                           yFract="0.5014218"
                           z3="6.32132"
                           zFract="0.28448785"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08767"
                           xFract="0.24735427"
                           y3="-0.02325"
                           yFract="-0.00275474"
                           z3="8.6991"
                           zFract="0.39149865"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32692"
                           xFract="0.74963507"
                           y3="-0.00252"
                           yFract="-0.00029858"
                           z3="4.27166"
                           zFract="0.19224392"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.30607"
                           xFract="0.74716469"
                           y3="6.33773"
                           yFract="0.75091588"
                           z3="6.42691"
                           zFract="0.28923987"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3288"
                           xFract="0.74985782"
                           y3="2.10449"
                           yFract="0.24934716"
                           z3="6.43187"
                           zFract="0.2894631"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.23815"
                           xFract="0.50215047"
                           y3="6.39378"
                           yFract="0.75755687"
                           z3="8.66764"
                           zFract="0.39008281"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23056"
                           xFract="0.50125118"
                           y3="2.05716"
                           yFract="0.24373934"
                           z3="4.2525"
                           zFract="0.19138164"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38074"
                           xFract="0.75601185"
                           y3="-0.0009"
                           yFract="-0.00010664"
                           z3="8.56386"
                           zFract="0.38541224"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21805"
                           xFract="0.49976896"
                           y3="-0.02328"
                           yFract="-0.00275829"
                           z3="6.44137"
                           zFract="0.28989064"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1491"
                           xFract="0.2546327"
                           y3="6.35828"
                           yFract="0.75335071"
                           z3="6.42606"
                           zFract="0.28920162"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14189"
                           xFract="0.25377844"
                           y3="2.07775"
                           yFract="0.24617891"
                           z3="6.39172"
                           zFract="0.28765617"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01327"
                           xFract="0.2385391"
                           y3="4.20976"
                           yFract="0.49878673"
                           z3="8.5155"
                           zFract="0.38323582"/>
                     <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="-0.02492"
                           xFract="-0.00295261"
                           y3="2.10171"
                           yFract="0.24901777"
                           z3="6.39063"
                           zFract="0.28760711"/>
                     <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="2.09022"
                           xFract="0.2476564"
                           y3="0.00928"
                           yFract="0.00109953"
                           z3="6.26535"
                           zFract="0.28196895"/>
                     <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="0.00536"
                           xFract="0.00063507"
                           y3="-0.01702"
                           yFract="-0.00201659"
                           z3="4.20192"
                           zFract="0.18910531"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07667"
                           xFract="0.00908412"
                           y3="-0.09755"
                           yFract="-0.01155806"
                           z3="8.46196"
                           zFract="0.38082628"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24529384"
                           y3="2.10858"
                           yFract="0.24983175"
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                           zFract="0.18913231"/>
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                           xFract="0.2472891"
                           y3="2.20674"
                           yFract="0.26146209"
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                           zFract="0.38706166"/>
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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="0.50379976"
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                           yFract="0.26220972"
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                           zFract="0.29565347"/>
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                           xFract="0.7500"
                           y3="0.0000"
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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="0.25133412"
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                           yFract="0.49766588"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
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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="0.51461611"
                           y3="4.29474"
                           yFract="0.50885545"
                           z3="10.09741"
                           zFract="0.45442889"/>
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                           y3="4.21858"
                           yFract="0.49983175"
                           z3="6.23129"
                           zFract="0.28043609"/>
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                           xFract="0.75565877"
                           y3="4.22399"
                           yFract="0.50047275"
                           z3="8.48807"
                           zFract="0.38200135"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           y3="2.11755"
                           yFract="0.25089455"
                           z3="8.45796"
                           zFract="0.38064626"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           id="a7"
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                           xFract="-0.00193602"
                           y3="6.31307"
                           yFract="0.74799408"
                           z3="8.44478"
                           zFract="0.38005311"/>
                     <atom elementType="Ni"
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                           x3="0.00962"
                           xFract="0.00113981"
                           y3="-0.01338"
                           yFract="-0.00158531"
                           z3="6.39769"
                           zFract="0.28792484"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10968"
                           xFract="0.24996209"
                           y3="4.20883"
                           yFract="0.49867654"
                           z3="4.20437"
                           zFract="0.18921557"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00989"
                           xFract="-0.0011718"
                           y3="6.32658"
                           yFract="0.74959479"
                           z3="4.23885"
                           zFract="0.19076733"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2330"
                           xFract="0.50154028"
                           y3="6.34754"
                           yFract="0.7520782"
                           z3="4.2330"
                           zFract="0.19050405"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10622"
                           xFract="0.24955213"
                           y3="-0.01785"
                           yFract="-0.00211493"
                           z3="4.21962"
                           zFract="0.18990189"/>
                     <atom elementType="Mg"
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                           xFract="-0.00308886"
                           y3="2.06963"
                           yFract="0.24521682"
                           z3="4.22866"
                           zFract="0.19030873"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23542"
                           xFract="0.50182701"
                           y3="2.05583"
                           yFract="0.24358175"
                           z3="8.57276"
                           zFract="0.38581278"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.31439"
                           xFract="0.74815047"
                           y3="4.20314"
                           yFract="0.49800237"
                           z3="4.24413"
                           zFract="0.19100495"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00051"
                           xFract="0.00006043"
                           y3="4.23126"
                           yFract="0.50133412"
                           z3="6.32228"
                           zFract="0.28453105"/>
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                           x3="2.08806"
                           xFract="0.24740047"
                           y3="-0.02387"
                           yFract="-0.0028282"
                           z3="8.69975"
                           zFract="0.3915279"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3260"
                           xFract="0.74952607"
                           y3="-0.00182"
                           yFract="-0.00021564"
                           z3="4.27177"
                           zFract="0.19224887"/>
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                           id="a25"
                           x3="6.3054"
                           xFract="0.74708531"
                           y3="6.33767"
                           yFract="0.75090877"
                           z3="6.4261"
                           zFract="0.28920342"/>
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                           x3="6.3280"
                           xFract="0.74976303"
                           y3="2.10469"
                           yFract="0.24937085"
                           z3="6.43209"
                           zFract="0.289473"/>
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                           id="a27"
                           x3="4.23872"
                           xFract="0.50221801"
                           y3="6.39385"
                           yFract="0.75756517"
                           z3="8.66771"
                           zFract="0.39008596"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23009"
                           xFract="0.5011955"
                           y3="2.0571"
                           yFract="0.24373223"
                           z3="4.25277"
                           zFract="0.19139379"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7560545"
                           y3="0.00017"
                           yFract="0.00002014"
                           z3="8.56373"
                           zFract="0.38540639"/>
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                           xFract="0.49972867"
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                           yFract="-0.00278199"
                           z3="6.44176"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25475"
                           y3="6.35729"
                           yFract="0.75323341"
                           z3="6.42644"
                           zFract="0.28921872"/>
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                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a72" 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.78">
                  <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="4.34425"
                           xFract="0.51472156"
                           y3="4.29476"
                           yFract="0.50885782"
                           z3="10.09623"
                           zFract="0.45437579"/>
                     <atom elementType="Ni"
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                           x3="4.23429"
                           xFract="0.50169313"
                           y3="4.21801"
                           yFract="0.49976422"
                           z3="6.23098"
                           zFract="0.28042214"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37823"
                           xFract="0.75571445"
                           y3="4.22261"
                           yFract="0.50030924"
                           z3="8.48747"
                           zFract="0.38197435"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01214"
                           xFract="-0.00143839"
                           y3="2.11651"
                           yFract="0.25077133"
                           z3="8.45807"
                           zFract="0.38065122"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01475"
                           xFract="-0.00174763"
                           y3="6.31118"
                           yFract="0.74777014"
                           z3="8.44756"
                           zFract="0.38017822"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0093"
                           xFract="0.0011019"
                           y3="-0.0125"
                           yFract="-0.00148104"
                           z3="6.39742"
                           zFract="0.28791269"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11082"
                           xFract="0.25009716"
                           y3="4.20694"
                           yFract="0.49845261"
                           z3="4.20423"
                           zFract="0.18920927"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01059"
                           xFract="-0.00125474"
                           y3="6.32657"
                           yFract="0.7495936"
                           z3="4.2393"
                           zFract="0.19078758"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23179"
                           xFract="0.50139692"
                           y3="6.34832"
                           yFract="0.75217062"
                           z3="4.23145"
                           zFract="0.19043429"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10729"
                           xFract="0.24967891"
                           y3="-0.0172"
                           yFract="-0.00203791"
                           z3="4.21909"
                           zFract="0.18987804"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02646"
                           xFract="-0.00313507"
                           y3="2.0707"
                           yFract="0.2453436"
                           z3="4.22891"
                           zFract="0.19031998"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23628"
                           xFract="0.50192891"
                           y3="2.0567"
                           yFract="0.24368483"
                           z3="8.57324"
                           zFract="0.38583438"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31311"
                           xFract="0.74799882"
                           y3="4.20244"
                           yFract="0.49791943"
                           z3="4.24409"
                           zFract="0.19100315"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00081"
                           xFract="0.00009597"
                           y3="4.23021"
                           yFract="0.50120972"
                           z3="6.32367"
                           zFract="0.28459361"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08863"
                           xFract="0.24746801"
                           y3="-0.02476"
                           yFract="-0.00293365"
                           z3="8.70069"
                           zFract="0.39157021"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32469"
                           xFract="0.74937085"
                           y3="-0.00081"
                           yFract="-0.00009597"
                           z3="4.27192"
                           zFract="0.19225563"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.30444"
                           xFract="0.74697156"
                           y3="6.33759"
                           yFract="0.75089929"
                           z3="6.42495"
                           zFract="0.28915167"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32685"
                           xFract="0.74962678"
                           y3="2.10498"
                           yFract="0.24940521"
                           z3="6.4324"
                           zFract="0.28948695"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.23954"
                           xFract="0.50231517"
                           y3="6.39396"
                           yFract="0.7575782"
                           z3="8.6678"
                           zFract="0.39009001"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22941"
                           xFract="0.50111493"
                           y3="2.05702"
                           yFract="0.24372275"
                           z3="4.25317"
                           zFract="0.19141179"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38162"
                           xFract="0.75611611"
                           y3="0.00171"
                           yFract="0.00020261"
                           z3="8.56354"
                           zFract="0.38539784"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21722"
                           xFract="0.49967062"
                           y3="-0.02375"
                           yFract="-0.00281398"
                           z3="6.44232"
                           zFract="0.28993339"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15151"
                           xFract="0.25491825"
                           y3="6.35588"
                           yFract="0.75306635"
                           z3="6.42699"
                           zFract="0.28924347"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1415"
                           xFract="0.25373223"
                           y3="2.0773"
                           yFract="0.24612559"
                           z3="6.39432"
                           zFract="0.28777318"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01224"
                           xFract="0.23841706"
                           y3="4.21454"
                           yFract="0.49935308"
                           z3="8.51663"
                           zFract="0.38328668"/>
                     <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="-0.02573"
                           xFract="-0.00304858"
                           y3="2.1003"
                           yFract="0.24885071"
                           z3="6.38863"
                           zFract="0.2875171"/>
                     <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="2.09007"
                           xFract="0.24763863"
                           y3="0.00946"
                           yFract="0.00112085"
                           z3="6.26422"
                           zFract="0.28191809"/>
                     <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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                           id="a47"
                           x3="0.00283"
                           xFract="0.00033531"
                           y3="-0.02028"
                           yFract="-0.00240284"
                           z3="4.20453"
                           zFract="0.18922277"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07649"
                           xFract="0.0090628"
                           y3="-0.08391"
                           yFract="-0.00994194"
                           z3="8.46536"
                           zFract="0.3809793"/>
                     <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="0.24552725"
                           y3="2.10829"
                           yFract="0.24979739"
                           z3="4.20294"
                           zFract="0.18915122"/>
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                           x3="2.09003"
                           xFract="0.24763389"
                           y3="2.20326"
                           yFract="0.26104976"
                           z3="8.60335"
                           zFract="0.38718947"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25207"
                           xFract="0.50379976"
                           y3="2.21123"
                           yFract="0.26199408"
                           z3="6.57215"
                           zFract="0.29577633"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.80">
                  <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="4.34576"
                           xFract="0.51490047"
                           y3="4.29252"
                           yFract="0.50859242"
                           z3="10.09135"
                           zFract="0.45415617"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23491"
                           xFract="0.50176659"
                           y3="4.21711"
                           yFract="0.49965758"
                           z3="6.23189"
                           zFract="0.2804631"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37901"
                           xFract="0.75580687"
                           y3="4.21988"
                           yFract="0.49998578"
                           z3="8.48635"
                           zFract="0.38192394"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01018"
                           xFract="-0.00120616"
                           y3="2.11359"
                           yFract="0.25042536"
                           z3="8.45891"
                           zFract="0.38068902"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01411"
                           xFract="-0.0016718"
                           y3="6.31441"
                           yFract="0.74815284"
                           z3="8.4495"
                           zFract="0.38026553"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00978"
                           xFract="0.00115877"
                           y3="-0.01466"
                           yFract="-0.00173697"
                           z3="6.3985"
                           zFract="0.2879613"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10997"
                           xFract="0.24999645"
                           y3="4.20711"
                           yFract="0.49847275"
                           z3="4.20466"
                           zFract="0.18922862"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01074"
                           xFract="-0.00127251"
                           y3="6.32725"
                           yFract="0.74967417"
                           z3="4.24123"
                           zFract="0.19087444"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23051"
                           xFract="0.50124526"
                           y3="6.34812"
                           yFract="0.75214692"
                           z3="4.23105"
                           zFract="0.19041629"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10659"
                           xFract="0.24959597"
                           y3="-0.0155"
                           yFract="-0.00183649"
                           z3="4.21937"
                           zFract="0.18989064"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02745"
                           xFract="-0.00325237"
                           y3="2.06989"
                           yFract="0.24524763"
                           z3="4.2294"
                           zFract="0.19034203"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23609"
                           xFract="0.5019064"
                           y3="2.05776"
                           yFract="0.24381043"
                           z3="8.57745"
                           zFract="0.38602385"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3112"
                           xFract="0.74777251"
                           y3="4.20137"
                           yFract="0.49779265"
                           z3="4.24444"
                           zFract="0.1910189"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00029"
                           xFract="0.00003436"
                           y3="4.23061"
                           yFract="0.50125711"
                           z3="6.32716"
                           zFract="0.28475068"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.08998"
                           xFract="0.24762796"
                           y3="-0.02359"
                           yFract="-0.00279502"
                           z3="8.69914"
                           zFract="0.39150045"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32431"
                           xFract="0.74932583"
                           y3="0.00029"
                           yFract="0.00003436"
                           z3="4.27258"
                           zFract="0.19228533"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.30693"
                           xFract="0.74726659"
                           y3="6.33794"
                           yFract="0.75094076"
                           z3="6.42448"
                           zFract="0.28913051"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32489"
                           xFract="0.74939455"
                           y3="2.10533"
                           yFract="0.24944668"
                           z3="6.43263"
                           zFract="0.2894973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.24091"
                           xFract="0.50247749"
                           y3="6.39472"
                           yFract="0.75766825"
                           z3="8.6671"
                           zFract="0.39005851"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22773"
                           xFract="0.50091588"
                           y3="2.05798"
                           yFract="0.24383649"
                           z3="4.25475"
                           zFract="0.1914829"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38149"
                           xFract="0.75610071"
                           y3="0.00365"
                           yFract="0.00043246"
                           z3="8.56391"
                           zFract="0.38541449"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21616"
                           xFract="0.49954502"
                           y3="-0.02374"
                           yFract="-0.0028128"
                           z3="6.44593"
                           zFract="0.29009586"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15025"
                           xFract="0.25476896"
                           y3="6.35547"
                           yFract="0.75301777"
                           z3="6.42725"
                           zFract="0.28925518"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14238"
                           xFract="0.25383649"
                           y3="2.07559"
                           yFract="0.24592299"
                           z3="6.39956"
                           zFract="0.288009"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01374"
                           xFract="0.23859479"
                           y3="4.21105"
                           yFract="0.49893957"
                           z3="8.51807"
                           zFract="0.38335149"/>
                     <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="-0.02562"
                           xFract="-0.00303555"
                           y3="2.10102"
                           yFract="0.24893602"
                           z3="6.38511"
                           zFract="0.28735869"/>
                     <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="2.09054"
                           xFract="0.24769431"
                           y3="0.0090"
                           yFract="0.00106635"
                           z3="6.26276"
                           zFract="0.28185239"/>
                     <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="0.00186"
                           xFract="0.00022038"
                           y3="-0.02077"
                           yFract="-0.0024609"
                           z3="4.2059"
                           zFract="0.18928443"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07843"
                           xFract="0.00929265"
                           y3="-0.07443"
                           yFract="-0.00881872"
                           z3="8.47104"
                           zFract="0.38123492"/>
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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="0.245391"
                           y3="2.10725"
                           yFract="0.24967417"
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                           zFract="0.18919532"/>
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                           xFract="0.24791114"
                           y3="2.20584"
                           yFract="0.26135545"
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                           zFract="0.38718407"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50374882"
                           y3="2.21154"
                           yFract="0.26203081"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.25151659"
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                           yFract="0.49745024"
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                           xFract="0.5000"
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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.81">
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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="0.5148436"
                           y3="4.29323"
                           yFract="0.50867654"
                           z3="10.09289"
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                           xFract="0.50174408"
                           y3="4.21739"
                           yFract="0.49969076"
                           z3="6.23161"
                           zFract="0.2804505"/>
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                           x3="6.37876"
                           xFract="0.75577725"
                           y3="4.22074"
                           yFract="0.50008768"
                           z3="8.48671"
                           zFract="0.38194014"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.0108"
                           xFract="-0.00127962"
                           y3="2.11451"
                           yFract="0.25053436"
                           z3="8.45864"
                           zFract="0.38067687"/>
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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="-0.0016955"
                           y3="6.31339"
                           yFract="0.74803199"
                           z3="8.44889"
                           zFract="0.38023807"/>
                     <atom elementType="Ni"
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                           x3="0.00963"
                           xFract="0.001141"
                           y3="-0.01398"
                           yFract="-0.0016564"
                           z3="6.39816"
                           zFract="0.28794599"/>
                     <atom elementType="Ni"
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                           x3="2.11024"
                           xFract="0.25002844"
                           y3="4.20706"
                           yFract="0.49846682"
                           z3="4.20452"
                           zFract="0.18922232"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="-0.01069"
                           xFract="-0.00126659"
                           y3="6.32704"
                           yFract="0.74964929"
                           z3="4.24062"
                           zFract="0.19084698"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23091"
                           xFract="0.50129265"
                           y3="6.34818"
                           yFract="0.75215403"
                           z3="4.23118"
                           zFract="0.19042214"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10681"
                           xFract="0.24962204"
                           y3="-0.01603"
                           yFract="-0.00189929"
                           z3="4.21928"
                           zFract="0.18988659"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02714"
                           xFract="-0.00321564"
                           y3="2.07014"
                           yFract="0.24527725"
                           z3="4.22925"
                           zFract="0.19033528"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23615"
                           xFract="0.50191351"
                           y3="2.05743"
                           yFract="0.24377133"
                           z3="8.57612"
                           zFract="0.385964"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.3118"
                           xFract="0.7478436"
                           y3="4.2017"
                           yFract="0.49783175"
                           z3="4.24433"
                           zFract="0.19101395"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="0.00046"
                           xFract="0.0000545"
                           y3="4.23048"
                           yFract="0.50124171"
                           z3="6.32606"
                           zFract="0.28470117"/>
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                           id="a22"
                           x3="2.08956"
                           xFract="0.2475782"
                           y3="-0.02396"
                           yFract="-0.00283886"
                           z3="8.69963"
                           zFract="0.3915225"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.32443"
                           xFract="0.74934005"
                           y3="-0.00005"
                           yFract="-0.00000592"
                           z3="4.27237"
                           zFract="0.19227588"/>
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                           x3="6.30614"
                           xFract="0.74717299"
                           y3="6.33783"
                           yFract="0.75092773"
                           z3="6.42463"
                           zFract="0.28913726"/>
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                           x3="6.32551"
                           xFract="0.74946801"
                           y3="2.10522"
                           yFract="0.24943365"
                           z3="6.43256"
                           zFract="0.28949415"/>
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                           id="a27"
                           x3="4.24048"
                           xFract="0.50242654"
                           y3="6.39448"
                           yFract="0.75763981"
                           z3="8.66732"
                           zFract="0.39006841"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22826"
                           xFract="0.50097867"
                           y3="2.05768"
                           yFract="0.24380095"
                           z3="4.25425"
                           zFract="0.1914604"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.75610545"
                           y3="0.00304"
                           yFract="0.00036019"
                           z3="8.56379"
                           zFract="0.38540909"/>
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                           xFract="0.49958412"
                           y3="-0.02375"
                           yFract="-0.00281398"
                           z3="6.44479"
                           zFract="0.29004455"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25481635"
                           y3="6.3556"
                           yFract="0.75303318"
                           z3="6.42717"
                           zFract="0.28925158"/>
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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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                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a72" 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.83">
                  <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="4.34594"
                           xFract="0.5149218"
                           y3="4.29255"
                           yFract="0.50859597"
                           z3="10.09361"
                           zFract="0.45425788"/>
                     <atom elementType="Ni"
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                           x3="4.23504"
                           xFract="0.50178199"
                           y3="4.21723"
                           yFract="0.4996718"
                           z3="6.23209"
                           zFract="0.2804721"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37909"
                           xFract="0.75581635"
                           y3="4.21972"
                           yFract="0.49996682"
                           z3="8.48638"
                           zFract="0.38192529"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.01023"
                           xFract="-0.00121209"
                           y3="2.11342"
                           yFract="0.25040521"
                           z3="8.45892"
                           zFract="0.38068947"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01407"
                           xFract="-0.00166706"
                           y3="6.31481"
                           yFract="0.74820024"
                           z3="8.44947"
                           zFract="0.38026418"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00977"
                           xFract="0.00115758"
                           y3="-0.01473"
                           yFract="-0.00174526"
                           z3="6.39869"
                           zFract="0.28796985"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10971"
                           xFract="0.24996564"
                           y3="4.20727"
                           yFract="0.49849171"
                           z3="4.20477"
                           zFract="0.18923357"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01073"
                           xFract="-0.00127133"
                           y3="6.32728"
                           yFract="0.74967773"
                           z3="4.24128"
                           zFract="0.19087669"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23054"
                           xFract="0.50124882"
                           y3="6.34814"
                           yFract="0.75214929"
                           z3="4.23121"
                           zFract="0.19042349"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10643"
                           xFract="0.24957701"
                           y3="-0.01545"
                           yFract="-0.00183057"
                           z3="4.21942"
                           zFract="0.18989289"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02747"
                           xFract="-0.00325474"
                           y3="2.06974"
                           yFract="0.24522986"
                           z3="4.22948"
                           zFract="0.19034563"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23608"
                           xFract="0.50190521"
                           y3="2.05776"
                           yFract="0.24381043"
                           z3="8.57782"
                           zFract="0.3860405"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3113"
                           xFract="0.74778436"
                           y3="4.20139"
                           yFract="0.49779502"
                           z3="4.24449"
                           zFract="0.19102115"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00024"
                           xFract="0.00002844"
                           y3="4.23062"
                           yFract="0.50125829"
                           z3="6.32735"
                           zFract="0.28475923"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09006"
                           xFract="0.24763744"
                           y3="-0.02342"
                           yFract="-0.00277488"
                           z3="8.69901"
                           zFract="0.3914946"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32436"
                           xFract="0.74933175"
                           y3="0.00026"
                           yFract="0.00003081"
                           z3="4.27265"
                           zFract="0.19228848"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.30707"
                           xFract="0.74728318"
                           y3="6.33798"
                           yFract="0.7509455"
                           z3="6.42449"
                           zFract="0.28913096"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32493"
                           xFract="0.74939929"
                           y3="2.10529"
                           yFract="0.24944194"
                           z3="6.43263"
                           zFract="0.2894973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.24094"
                           xFract="0.50248104"
                           y3="6.39469"
                           yFract="0.75766469"
                           z3="8.66702"
                           zFract="0.39005491"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22761"
                           xFract="0.50090166"
                           y3="2.05806"
                           yFract="0.24384597"
                           z3="4.25483"
                           zFract="0.1914865"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38147"
                           xFract="0.75609834"
                           y3="0.00369"
                           yFract="0.0004372"
                           z3="8.56397"
                           zFract="0.38541719"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21614"
                           xFract="0.49954265"
                           y3="-0.0238"
                           yFract="-0.00281991"
                           z3="6.44615"
                           zFract="0.29010576"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.15012"
                           xFract="0.25475355"
                           y3="6.35551"
                           yFract="0.75302251"
                           z3="6.42732"
                           zFract="0.28925833"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14239"
                           xFract="0.25383768"
                           y3="2.07548"
                           yFract="0.24590995"
                           z3="6.39984"
                           zFract="0.2880216"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01392"
                           xFract="0.23861611"
                           y3="4.21103"
                           yFract="0.4989372"
                           z3="8.51817"
                           zFract="0.38335599"/>
                     <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="-0.02557"
                           xFract="-0.00302962"
                           y3="2.10107"
                           yFract="0.24894194"
                           z3="6.38506"
                           zFract="0.28735644"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.09055"
                           xFract="0.2476955"
                           y3="0.00891"
                           yFract="0.00105569"
                           z3="6.2628"
                           zFract="0.28185419"/>
                     <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="0.0020"
                           xFract="0.00023697"
                           y3="-0.02069"
                           yFract="-0.00245142"
                           z3="4.20585"
                           zFract="0.18928218"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07852"
                           xFract="0.00930332"
                           y3="-0.07422"
                           yFract="-0.00879384"
                           z3="8.47133"
                           zFract="0.38124797"/>
                     <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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                           x3="2.07108"
                           xFract="0.24538863"
                           y3="2.10728"
                           yFract="0.24967773"
                           z3="4.20394"
                           zFract="0.18919622"/>
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                           x3="2.09248"
                           xFract="0.24792417"
                           y3="2.20598"
                           yFract="0.26137204"
                           z3="8.60313"
                           zFract="0.38717957"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25157"
                           xFract="0.50374052"
                           y3="2.21161"
                           yFract="0.2620391"
                           z3="6.5740"
                           zFract="0.29585959"/>
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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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                           x3="6.34987"
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                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.85">
                  <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="4.34651"
                           xFract="0.51498934"
                           y3="4.29196"
                           yFract="0.50852607"
                           z3="10.09423"
                           zFract="0.45428578"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23533"
                           xFract="0.50181635"
                           y3="4.21709"
                           yFract="0.49965521"
                           z3="6.23251"
                           zFract="0.280491"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37937"
                           xFract="0.75584953"
                           y3="4.21882"
                           yFract="0.49986019"
                           z3="8.48609"
                           zFract="0.38191224"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00974"
                           xFract="-0.00115403"
                           y3="2.11248"
                           yFract="0.25029384"
                           z3="8.45916"
                           zFract="0.38070027"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01386"
                           xFract="-0.00164218"
                           y3="6.31605"
                           yFract="0.74834716"
                           z3="8.44998"
                           zFract="0.38028713"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00988"
                           xFract="0.00117062"
                           y3="-0.01538"
                           yFract="-0.00182227"
                           z3="6.39915"
                           zFract="0.28799055"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10925"
                           xFract="0.24991114"
                           y3="4.20745"
                           yFract="0.49851303"
                           z3="4.20499"
                           zFract="0.18924347"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01077"
                           xFract="-0.00127607"
                           y3="6.32749"
                           yFract="0.74970261"
                           z3="4.24185"
                           zFract="0.19090234"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23021"
                           xFract="0.50120972"
                           y3="6.34811"
                           yFract="0.75214573"
                           z3="4.23124"
                           zFract="0.19042484"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1061"
                           xFract="0.24953791"
                           y3="-0.01495"
                           yFract="-0.00177133"
                           z3="4.21953"
                           zFract="0.18989784"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02776"
                           xFract="-0.0032891"
                           y3="2.06939"
                           yFract="0.24518839"
                           z3="4.22969"
                           zFract="0.19035509"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23601"
                           xFract="0.50189692"
                           y3="2.05806"
                           yFract="0.24384597"
                           z3="8.5793"
                           zFract="0.38610711"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31086"
                           xFract="0.74773223"
                           y3="4.20111"
                           yFract="0.49776185"
                           z3="4.24463"
                           zFract="0.19102745"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00006"
                           xFract="0.00000711"
                           y3="4.23075"
                           yFract="0.5012737"
                           z3="6.32847"
                           zFract="0.28480963"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09049"
                           xFract="0.24768839"
                           y3="-0.02296"
                           yFract="-0.00272038"
                           z3="8.69847"
                           zFract="0.3914703"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3243"
                           xFract="0.74932464"
                           y3="0.00054"
                           yFract="0.00006398"
                           z3="4.27289"
                           zFract="0.19229928"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.30788"
                           xFract="0.74737915"
                           y3="6.33811"
                           yFract="0.7509609"
                           z3="6.42436"
                           zFract="0.28912511"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32443"
                           xFract="0.74934005"
                           y3="2.10535"
                           yFract="0.24944905"
                           z3="6.4327"
                           zFract="0.28950045"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.24134"
                           xFract="0.50252844"
                           y3="6.39488"
                           yFract="0.7576872"
                           z3="8.66675"
                           zFract="0.39004275"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22704"
                           xFract="0.50083412"
                           y3="2.0584"
                           yFract="0.24388626"
                           z3="4.25534"
                           zFract="0.19150945"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38141"
                           xFract="0.75609123"
                           y3="0.00425"
                           yFract="0.00050355"
                           z3="8.56412"
                           zFract="0.38542394"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21583"
                           xFract="0.49950592"
                           y3="-0.02385"
                           yFract="-0.00282583"
                           z3="6.44734"
                           zFract="0.29015932"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14966"
                           xFract="0.25469905"
                           y3="6.35542"
                           yFract="0.75301185"
                           z3="6.42746"
                           zFract="0.28926463"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14264"
                           xFract="0.2538673"
                           y3="2.07492"
                           yFract="0.2458436"
                           z3="6.40152"
                           zFract="0.28809721"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01449"
                           xFract="0.23868365"
                           y3="4.21006"
                           yFract="0.49882227"
                           z3="8.51866"
                           zFract="0.38337804"/>
                     <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="-0.0255"
                           xFract="-0.00302133"
                           y3="2.10132"
                           yFract="0.24897156"
                           z3="6.38405"
                           zFract="0.28731098"/>
                     <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="2.09069"
                           xFract="0.24771209"
                           y3="0.0087"
                           yFract="0.00103081"
                           z3="6.26244"
                           zFract="0.28183798"/>
                     <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="0.00186"
                           xFract="0.00022038"
                           y3="-0.02075"
                           yFract="-0.00245853"
                           z3="4.20618"
                           zFract="0.18929703"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07914"
                           xFract="0.00937678"
                           y3="-0.07144"
                           yFract="-0.00846445"
                           z3="8.47314"
                           zFract="0.38132943"/>
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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="0.24534834"
                           y3="2.10702"
                           yFract="0.24964692"
                           z3="4.20423"
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                           xFract="0.24801303"
                           y3="2.20681"
                           yFract="0.26147038"
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                           zFract="0.38717417"/>
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                           xFract="0.5000"
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                           yFract="0.26205569"
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                           zFract="0.29588704"/>
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                           y3="0.0000"
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                           yFract="0.49742062"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.86">
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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="0.51496919"
                           y3="4.29213"
                           yFract="0.50854621"
                           z3="10.09405"
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                           xFract="0.50180569"
                           y3="4.21713"
                           yFract="0.49965995"
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                           xFract="0.75583886"
                           y3="4.21909"
                           yFract="0.49989218"
                           z3="8.48618"
                           zFract="0.38191629"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00989"
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                           yFract="0.25032701"
                           z3="8.45909"
                           zFract="0.38069712"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00164929"
                           y3="6.31568"
                           yFract="0.74830332"
                           z3="8.44983"
                           zFract="0.38028038"/>
                     <atom elementType="Ni"
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                           x3="0.00985"
                           xFract="0.00116706"
                           y3="-0.01519"
                           yFract="-0.00179976"
                           z3="6.39901"
                           zFract="0.28798425"/>
                     <atom elementType="Ni"
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                           x3="2.10939"
                           xFract="0.24992773"
                           y3="4.2074"
                           yFract="0.49850711"
                           z3="4.20493"
                           zFract="0.18924077"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="-0.01076"
                           xFract="-0.00127488"
                           y3="6.32743"
                           yFract="0.7496955"
                           z3="4.24168"
                           zFract="0.19089469"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23031"
                           xFract="0.50122156"
                           y3="6.34812"
                           yFract="0.75214692"
                           z3="4.23123"
                           zFract="0.19042439"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1062"
                           xFract="0.24954976"
                           y3="-0.0151"
                           yFract="-0.0017891"
                           z3="4.2195"
                           zFract="0.18989649"/>
                     <atom elementType="Mg"
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                           x3="-0.02767"
                           xFract="-0.00327844"
                           y3="2.06949"
                           yFract="0.24520024"
                           z3="4.22963"
                           zFract="0.19035239"/>
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                           x3="4.23603"
                           xFract="0.50189929"
                           y3="2.05797"
                           yFract="0.24383531"
                           z3="8.57886"
                           zFract="0.38608731"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31099"
                           xFract="0.74774763"
                           y3="4.20119"
                           yFract="0.49777133"
                           z3="4.24459"
                           zFract="0.19102565"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00011"
                           xFract="0.00001303"
                           y3="4.23071"
                           yFract="0.50126896"
                           z3="6.32813"
                           zFract="0.28479433"/>
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                           x3="2.09036"
                           xFract="0.24767299"
                           y3="-0.0231"
                           yFract="-0.00273697"
                           z3="8.69863"
                           zFract="0.3914775"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.32432"
                           xFract="0.74932701"
                           y3="0.00046"
                           yFract="0.0000545"
                           z3="4.27282"
                           zFract="0.19229613"/>
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                           x3="6.30764"
                           xFract="0.74735071"
                           y3="6.33807"
                           yFract="0.75095616"
                           z3="6.4244"
                           zFract="0.28912691"/>
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                           x3="6.32458"
                           xFract="0.74935782"
                           y3="2.10534"
                           yFract="0.24944787"
                           z3="6.43268"
                           zFract="0.28949955"/>
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                           x3="4.24122"
                           xFract="0.50251422"
                           y3="6.39482"
                           yFract="0.75768009"
                           z3="8.66683"
                           zFract="0.39004635"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.22721"
                           xFract="0.50085427"
                           y3="2.0583"
                           yFract="0.24387441"
                           z3="4.25519"
                           zFract="0.1915027"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7560936"
                           y3="0.00408"
                           yFract="0.00048341"
                           z3="8.56408"
                           zFract="0.38542214"/>
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                           xFract="0.49951659"
                           y3="-0.02384"
                           yFract="-0.00282464"
                           z3="6.44699"
                           zFract="0.29014356"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25471445"
                           y3="6.35545"
                           yFract="0.7530154"
                           z3="6.42742"
                           zFract="0.28926283"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a72" 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.88">
                  <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="4.34645"
                           xFract="0.51498223"
                           y3="4.29202"
                           yFract="0.50853318"
                           z3="10.09417"
                           zFract="0.45428308"/>
                     <atom elementType="Ni"
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                           x3="4.23529"
                           xFract="0.50181161"
                           y3="4.21711"
                           yFract="0.49965758"
                           z3="6.23247"
                           zFract="0.2804892"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37934"
                           xFract="0.75584597"
                           y3="4.21892"
                           yFract="0.49987204"
                           z3="8.48612"
                           zFract="0.38191359"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00979"
                           xFract="-0.00115995"
                           y3="2.11258"
                           yFract="0.25030569"
                           z3="8.45914"
                           zFract="0.38069937"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01388"
                           xFract="-0.00164455"
                           y3="6.31592"
                           yFract="0.74833175"
                           z3="8.44993"
                           zFract="0.38028488"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00987"
                           xFract="0.00116943"
                           y3="-0.01531"
                           yFract="-0.00181398"
                           z3="6.3991"
                           zFract="0.2879883"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1093"
                           xFract="0.24991706"
                           y3="4.20743"
                           yFract="0.49851066"
                           z3="4.20497"
                           zFract="0.18924257"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01076"
                           xFract="-0.00127488"
                           y3="6.32747"
                           yFract="0.74970024"
                           z3="4.24179"
                           zFract="0.19089964"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23025"
                           xFract="0.50121445"
                           y3="6.34811"
                           yFract="0.75214573"
                           z3="4.23124"
                           zFract="0.19042484"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10613"
                           xFract="0.24954147"
                           y3="-0.0150"
                           yFract="-0.00177725"
                           z3="4.21952"
                           zFract="0.18989739"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02773"
                           xFract="-0.00328555"
                           y3="2.06943"
                           yFract="0.24519313"
                           z3="4.22967"
                           zFract="0.19035419"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23602"
                           xFract="0.5018981"
                           y3="2.05802"
                           yFract="0.24384123"
                           z3="8.57914"
                           zFract="0.38609991"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31091"
                           xFract="0.74773815"
                           y3="4.20114"
                           yFract="0.4977654"
                           z3="4.24461"
                           zFract="0.19102655"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00008"
                           xFract="0.00000948"
                           y3="4.23074"
                           yFract="0.50127251"
                           z3="6.32835"
                           zFract="0.28480423"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09045"
                           xFract="0.24768365"
                           y3="-0.02301"
                           yFract="-0.0027263"
                           z3="8.69853"
                           zFract="0.391473"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32431"
                           xFract="0.74932583"
                           y3="0.00051"
                           yFract="0.00006043"
                           z3="4.27287"
                           zFract="0.19229838"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.30779"
                           xFract="0.74736848"
                           y3="6.3381"
                           yFract="0.75095972"
                           z3="6.42438"
                           zFract="0.28912601"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32449"
                           xFract="0.74934716"
                           y3="2.10535"
                           yFract="0.24944905"
                           z3="6.43269"
                           zFract="0.2895"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.24129"
                           xFract="0.50252251"
                           y3="6.39486"
                           yFract="0.75768483"
                           z3="8.66678"
                           zFract="0.3900441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2271"
                           xFract="0.50084123"
                           y3="2.05836"
                           yFract="0.24388152"
                           z3="4.25528"
                           zFract="0.19150675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38142"
                           xFract="0.75609242"
                           y3="0.00419"
                           yFract="0.00049645"
                           z3="8.56411"
                           zFract="0.38542349"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21586"
                           xFract="0.49950948"
                           y3="-0.02385"
                           yFract="-0.00282583"
                           z3="6.44721"
                           zFract="0.29015347"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14971"
                           xFract="0.25470498"
                           y3="6.35543"
                           yFract="0.75301303"
                           z3="6.42745"
                           zFract="0.28926418"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14261"
                           xFract="0.25386374"
                           y3="2.07498"
                           yFract="0.24585071"
                           z3="6.40134"
                           zFract="0.28808911"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01443"
                           xFract="0.23867654"
                           y3="4.21016"
                           yFract="0.49883412"
                           z3="8.51861"
                           zFract="0.38337579"/>
                     <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="-0.0255"
                           xFract="-0.00302133"
                           y3="2.10129"
                           yFract="0.24896801"
                           z3="6.38416"
                           zFract="0.28731593"/>
                     <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="2.09067"
                           xFract="0.24770972"
                           y3="0.00872"
                           yFract="0.00103318"
                           z3="6.26248"
                           zFract="0.28183978"/>
                     <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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                           xFract="0.00022275"
                           y3="-0.02074"
                           yFract="-0.00245735"
                           z3="4.20615"
                           zFract="0.18929568"/>
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                           x3="0.07908"
                           xFract="0.00936967"
                           y3="-0.07174"
                           yFract="-0.0085"
                           z3="8.47295"
                           zFract="0.38132088"/>
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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="2.07078"
                           xFract="0.24535308"
                           y3="2.10705"
                           yFract="0.24965047"
                           z3="4.2042"
                           zFract="0.18920792"/>
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                           x3="2.09315"
                           xFract="0.24800355"
                           y3="2.20672"
                           yFract="0.26145972"
                           z3="8.60302"
                           zFract="0.38717462"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25141"
                           xFract="0.50372156"
                           y3="2.21174"
                           yFract="0.2620545"
                           z3="6.57454"
                           zFract="0.29588389"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.34957"
                           xFract="0.75231872"
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                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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.90">
                  <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="4.34672"
                           xFract="0.51501422"
                           y3="4.29164"
                           yFract="0.50848815"
                           z3="10.09453"
                           zFract="0.45429928"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23536"
                           xFract="0.50181991"
                           y3="4.21758"
                           yFract="0.49971327"
                           z3="6.23295"
                           zFract="0.2805108"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37952"
                           xFract="0.7558673"
                           y3="4.21867"
                           yFract="0.49984242"
                           z3="8.48633"
                           zFract="0.38192304"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.0102"
                           xFract="-0.00120853"
                           y3="2.11248"
                           yFract="0.25029384"
                           z3="8.45901"
                           zFract="0.38069352"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01358"
                           xFract="-0.001609"
                           y3="6.31625"
                           yFract="0.74837085"
                           z3="8.44994"
                           zFract="0.38028533"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00972"
                           xFract="0.00115166"
                           y3="-0.01481"
                           yFract="-0.00175474"
                           z3="6.39953"
                           zFract="0.28800765"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1088"
                           xFract="0.24985782"
                           y3="4.20751"
                           yFract="0.49852014"
                           z3="4.20536"
                           zFract="0.18926013"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01072"
                           xFract="-0.00127014"
                           y3="6.32726"
                           yFract="0.74967536"
                           z3="4.24152"
                           zFract="0.19088749"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23025"
                           xFract="0.50121445"
                           y3="6.34818"
                           yFract="0.75215403"
                           z3="4.23163"
                           zFract="0.19044239"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10597"
                           xFract="0.24952251"
                           y3="-0.01498"
                           yFract="-0.00177488"
                           z3="4.21955"
                           zFract="0.18989874"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02746"
                           xFract="-0.00325355"
                           y3="2.06952"
                           yFract="0.24520379"
                           z3="4.22989"
                           zFract="0.19036409"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.23615"
                           xFract="0.50191351"
                           y3="2.05787"
                           yFract="0.24382346"
                           z3="8.57953"
                           zFract="0.38611746"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31142"
                           xFract="0.74779858"
                           y3="4.20119"
                           yFract="0.49777133"
                           z3="4.24463"
                           zFract="0.19102745"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0001"
                           xFract="0.00001185"
                           y3="4.23049"
                           yFract="0.50124289"
                           z3="6.32853"
                           zFract="0.28481233"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09054"
                           xFract="0.24769431"
                           y3="-0.02281"
                           yFract="-0.00270261"
                           z3="8.6985"
                           zFract="0.39147165"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32439"
                           xFract="0.74933531"
                           y3="0.0004"
                           yFract="0.00004739"
                           z3="4.27293"
                           zFract="0.19230108"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.30758"
                           xFract="0.7473436"
                           y3="6.33813"
                           yFract="0.75096327"
                           z3="6.42435"
                           zFract="0.28912466"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32481"
                           xFract="0.74938507"
                           y3="2.10522"
                           yFract="0.24943365"
                           z3="6.43271"
                           zFract="0.2895009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.24119"
                           xFract="0.50251066"
                           y3="6.39461"
                           yFract="0.75765521"
                           z3="8.66657"
                           zFract="0.39003465"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22675"
                           xFract="0.50079976"
                           y3="2.05848"
                           yFract="0.24389573"
                           z3="4.25546"
                           zFract="0.19151485"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38142"
                           xFract="0.75609242"
                           y3="0.00411"
                           yFract="0.00048697"
                           z3="8.5642"
                           zFract="0.38542754"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21592"
                           xFract="0.49951659"
                           y3="-0.02407"
                           yFract="-0.0028519"
                           z3="6.44749"
                           zFract="0.29016607"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14975"
                           xFract="0.25470972"
                           y3="6.35534"
                           yFract="0.75300237"
                           z3="6.4278"
                           zFract="0.28927993"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14244"
                           xFract="0.2538436"
                           y3="2.07495"
                           yFract="0.24584716"
                           z3="6.40137"
                           zFract="0.28809046"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01456"
                           xFract="0.23869194"
                           y3="4.21148"
                           yFract="0.49899052"
                           z3="8.51874"
                           zFract="0.38338164"/>
                     <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="-0.02549"
                           xFract="-0.00302014"
                           y3="2.10121"
                           yFract="0.24895853"
                           z3="6.38445"
                           zFract="0.28732898"/>
                     <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="2.09061"
                           xFract="0.24770261"
                           y3="0.00841"
                           yFract="0.00099645"
                           z3="6.26275"
                           zFract="0.28185194"/>
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                           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="0.00152"
                           xFract="0.00018009"
                           y3="-0.02062"
                           yFract="-0.00244313"
                           z3="4.20597"
                           zFract="0.18928758"/>
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                           id="a48"
                           x3="0.07917"
                           xFract="0.00938033"
                           y3="-0.07136"
                           yFract="-0.00845498"
                           z3="8.47322"
                           zFract="0.38133303"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24532346"
                           y3="2.10727"
                           yFract="0.24967654"
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                           xFract="0.24803199"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           x3="4.2459"
                           xFract="0.50306872"
                           y3="6.25195"
                           yFract="0.74075237"
                           z3="6.30418"
                           zFract="0.28371647"/>
                     <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="6.29024"
                           xFract="0.7452891"
                           y3="4.19336"
                           yFract="0.4968436"
                           z3="6.40404"
                           zFract="0.28821062"/>
                     <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="4.22017"
                           xFract="0.50002014"
                           y3="4.25681"
                           yFract="0.50436137"
                           z3="4.19903"
                           zFract="0.18897525"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.32238"
                           xFract="0.51213033"
                           y3="4.18771"
                           yFract="0.49617417"
                           z3="9.12201"
                           zFract="0.4105315"/>
                     <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="6.3474"
                           xFract="0.75206161"
                           y3="6.29129"
                           yFract="0.74541351"
                           z3="4.25326"
                           zFract="0.19141584"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.39474"
                           xFract="0.75767062"
                           y3="6.32126"
                           yFract="0.74896445"
                           z3="8.57265"
                           zFract="0.38580783"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a78" order="S"/>
                     <bond atomRefs2="a2 a75" order="S"/>
                     <bond atomRefs2="a2 a73" order="S"/>
                     <bond atomRefs2="a2 a77" order="S"/>
                     <bond atomRefs2="a2 a53" order="S"/>
                     <bond atomRefs2="a2 a65" order="S"/>
                     <bond atomRefs2="a3 a75" order="S"/>
                     <bond atomRefs2="a3 a81" order="S"/>
                     <bond atomRefs2="a3 a78" order="S"/>
                     <bond atomRefs2="a3 a61" order="S"/>
                     <bond atomRefs2="a4 a79" order="S"/>
                     <bond atomRefs2="a4 a74" order="S"/>
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                     <bond atomRefs2="a4 a59" order="S"/>
                     <bond atomRefs2="a5 a43" order="S"/>
                     <bond atomRefs2="a5 a51" order="S"/>
                     <bond atomRefs2="a5 a68" order="S"/>
                     <bond atomRefs2="a6 a42" order="S"/>
                     <bond atomRefs2="a6 a47" order="S"/>
                     <bond atomRefs2="a6 a46" order="S"/>
                     <bond atomRefs2="a6 a44" order="S"/>
                     <bond atomRefs2="a7 a63" order="S"/>
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                     <bond atomRefs2="a7 a71" order="S"/>
                     <bond atomRefs2="a8 a48" order="S"/>
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                     <bond atomRefs2="a8 a45" order="S"/>
                     <bond atomRefs2="a9 a67" order="S"/>
                     <bond atomRefs2="a9 a64" order="S"/>
                     <bond atomRefs2="a9 a70" order="S"/>
                     <bond atomRefs2="a9 a65" order="S"/>
                     <bond atomRefs2="a9 a50" order="S"/>
                     <bond atomRefs2="a9 a77" order="S"/>
                     <bond atomRefs2="a10 a54" order="S"/>
                     <bond atomRefs2="a10 a59" order="S"/>
                     <bond atomRefs2="a10 a56" order="S"/>
                     <bond atomRefs2="a11 a67" order="S"/>
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                     <bond atomRefs2="a11 a70" order="S"/>
                     <bond atomRefs2="a11 a62" order="S"/>
                     <bond atomRefs2="a12 a73" order="S"/>
                     <bond atomRefs2="a12 a80" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a77" order="S"/>
                     <bond atomRefs2="a12 a72" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a70" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a57" order="S"/>
                     <bond atomRefs2="a14 a67" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a58" order="S"/>
                     <bond atomRefs2="a15 a78" order="S"/>
                     <bond atomRefs2="a15 a53" order="S"/>
                     <bond atomRefs2="a15 a61" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a66" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a64" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a50" order="S"/>
                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a19 a75" order="S"/>
                     <bond atomRefs2="a19 a80" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a58" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a71" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" 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">0.001 0.005 0.004 0.015 0.003 0.001 -0.003 0.001 -0.000 0.007 -0.002 0.000 0.002 0.001 0.002 -0.000 0.000 0.001 0.004 0.001 0.003 -0.003 -0.004 -0.002 -0.004 -0.005 -0.007 0.006 -0.001 -0.000 0.005 -0.005 0.004 0.009 -0.001 -0.001 0.000 0.000 -0.002 0.001 -0.001 0.008 0.013 0.001 0.005 0.004 0.015 0.004 -0.001 0.002 0.001 0.000 0.007 0.006 0.007 -0.001 -0.001 0.001 0.010 0.001 0.008 0.008 0.007 0.002 0.008 0.001 0.009 0.006 -0.001 0.008 -0.004 -0.002 0.007 0.007 0.012 0.001 0.009 0.006 0.008 0.007 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 0.010 0.010 0.012 0.007 -0.002 0.000 0.003 -0.002 0.012 -0.005 0.001 0.004 0.002 0.003 -0.000 0.000 0.002 0.007 0.002 0.004 0.001 -0.004 -0.000 -0.001 -0.002 -0.003 0.005 -0.001 0.003 0.005 0.001 0.004 0.009 -0.000 0.003 0.003 -0.000 0.003 0.001 0.002 0.116 0.206 -0.036 0.060 0.071 0.154 0.065 -0.047 0.019 0.022 0.005 0.111 0.140 0.144 -0.086 -0.030 0.016 0.127 0.127 0.130 0.110 0.062 0.013 0.096 0.003 0.108 0.074 -0.045 0.108 -0.023 -0.034 0.113 0.149 0.252 -0.010 0.122 0.030 0.061 0.163 0.116</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.474 1.412 1.259 1.418 1.229 -1.105 1.472 1.378 1.243 1.415 -0.000 0.002 0.000 0.001 -0.000 -0.000 0.001 0.003 0.001 0.001 -0.342 0.603 0.457 0.551 0.551 0.296 -0.335 -0.453 -0.265 -0.517 0.018 -0.001 0.006 0.001 0.011 0.003 -0.001 0.011 -0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.489 1.426 1.286 1.428 1.228 -1.107 1.476 1.376 1.262 1.408 0.001 0.007 0.003 0.006 -0.001 0.000 0.004 0.013 0.004 0.008 -0.344 0.596 0.455 0.545 0.544 0.286 -0.324 -0.455 -0.262 -0.506 0.014 0.007 0.024 -0.000 0.013 0.006 -0.002 0.012 0.001 0.005 0.124 0.219 -0.035 0.065 0.075 0.168 0.069 -0.048 0.021 0.023 0.006 0.118 0.146 0.151 -0.087 -0.032 0.018 0.138 0.128 0.138 0.119 0.069 0.015 0.105 0.003 0.117 0.080 -0.046 0.116 -0.027 -0.036 0.120 0.156 0.265 -0.009 0.131 0.035 0.069 0.170 0.119</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.232</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.879</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.799</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.910</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.02504756</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.00756271</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.01630514</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4555</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3304654E-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="4.34672"
                        xFract="0.51501422"
                        y3="4.29164"
                        yFract="0.50848815"
                        z3="10.09453"
                        zFract="0.45429928"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.23536"
                        xFract="0.50181991"
                        y3="4.21758"
                        yFract="0.49971327"
                        z3="6.23295"
                        zFract="0.2805108"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.37952"
                        xFract="0.7558673"
                        y3="4.21867"
                        yFract="0.49984242"
                        z3="8.48633"
                        zFract="0.38192304"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-0.0102"
                        xFract="-0.00120853"
                        y3="2.11248"
                        yFract="0.25029384"
                        z3="8.45901"
                        zFract="0.38069352"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-0.01358"
                        xFract="-0.001609"
                        y3="6.31625"
                        yFract="0.74837085"
                        z3="8.44994"
                        zFract="0.38028533"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.00972"
                        xFract="0.00115166"
                        y3="-0.01481"
                        yFract="-0.00175474"
                        z3="6.39953"
                        zFract="0.28800765"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.1088"
                        xFract="0.24985782"
                        y3="4.20751"
                        yFract="0.49852014"
                        z3="4.20536"
                        zFract="0.18926013"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="-0.01072"
                        xFract="-0.00127014"
                        y3="6.32726"
                        yFract="0.74967536"
                        z3="4.24152"
                        zFract="0.19088749"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.23025"
                        xFract="0.50121445"
                        y3="6.34818"
                        yFract="0.75215403"
                        z3="4.23163"
                        zFract="0.19044239"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.10597"
                        xFract="0.24952251"
                        y3="-0.01498"
                        yFract="-0.00177488"
                        z3="4.21955"
                        zFract="0.18989874"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="-0.02746"
                        xFract="-0.00325355"
                        y3="2.06952"
                        yFract="0.24520379"
                        z3="4.22989"
                        zFract="0.19036409"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.23615"
                        xFract="0.50191351"
                        y3="2.05787"
                        yFract="0.24382346"
                        z3="8.57953"
                        zFract="0.38611746"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.31142"
                        xFract="0.74779858"
                        y3="4.20119"
                        yFract="0.49777133"
                        z3="4.24463"
                        zFract="0.19102745"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
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                  <bond atomRefs2="a35 a69" order="S"/>
                  <bond atomRefs2="a35 a64" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a35 a70" order="S"/>
                  <bond atomRefs2="a35 a72" order="S"/>
                  <bond atomRefs2="a36 a70" order="S"/>
                  <bond atomRefs2="a36 a71" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a73" order="S"/>
                  <bond atomRefs2="a37 a62" order="S"/>
                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a37 a69" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a76" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a40 a72" order="S"/>
                  <bond atomRefs2="a40 a76" order="S"/>
                  <bond atomRefs2="a40 a79" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a41 a71" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a41 a68" order="S"/>
                  <bond atomRefs2="a41 a51" 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>
