<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a5"
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                        xFract="0.7500"
                        y3="0.0000"
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                        z3="4.2198002"
                        zFract="0.18991"/>
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a8"
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a9"
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.7500"
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                        xFract="0.2500"
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                        yFract="0.0000"
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                        zFract="0.37981999"/>
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.37981999"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="2.1100"
                        xFract="0.2500"
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                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.09495"/>
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                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.28485998"/>
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                        yFract="0.5000"
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                        xFract="0.5000"
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                        y3="2.1100"
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.37981999"/>
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                        xFract="0.5000"
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                        zFract="0.0000"/>
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                  <bond atomRefs2="a37 a50" order="S"/>
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                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
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                  <bond atomRefs2="a38 a67" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a71" order="S"/>
                  <bond atomRefs2="a39 a78" order="S"/>
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                  <bond atomRefs2="a39 a68" order="S"/>
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                  <bond atomRefs2="a40 a63" order="S"/>
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                  <bond atomRefs2="a40 a65" order="S"/>
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                  <bond atomRefs2="a41 a56" 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>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                  <scalar dataType="xsd:string">--</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           yFract="0.7500"
                           z3="9.4395"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="6.32959"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a13"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                           z3="4.2198"
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           id="a21"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
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                           yFract="0.0000"
                           z3="6.32959"
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a24"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
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                           x3="0.0000"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           id="a26"
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                           xFract="0.5000"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           id="a27"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           z3="4.2198"
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                           id="a35"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a37 a50" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
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                     <bond atomRefs2="a40 a67" order="S"/>
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                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" 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="2.10835"
                           xFract="0.2498045"
                           y3="6.31839"
                           yFract="0.74862441"
                           z3="9.48169"
                           zFract="0.42671872"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3299"
                           xFract="0.74998815"
                           y3="6.31772"
                           yFract="0.74854502"
                           z3="6.34838"
                           zFract="0.28570567"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11037"
                           xFract="0.25004384"
                           y3="6.33235"
                           yFract="0.75027844"
                           z3="6.22921"
                           zFract="0.28034248"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33832"
                           xFract="0.75098578"
                           y3="0.00796"
                           yFract="0.00094313"
                           z3="4.22317"
                           zFract="0.19006166"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33786"
                           xFract="0.75093128"
                           y3="4.21307"
                           yFract="0.49917891"
                           z3="4.23041"
                           zFract="0.19038749"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22732"
                           xFract="0.5008673"
                           y3="0.00228"
                           yFract="0.00027014"
                           z3="6.31964"
                           zFract="0.28441224"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.12995"
                           xFract="-0.01539692"
                           y3="6.31054"
                           yFract="0.74769431"
                           z3="8.36651"
                           zFract="0.3765306"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3483"
                           xFract="0.75216825"
                           y3="0.02386"
                           yFract="0.00282701"
                           z3="8.39675"
                           zFract="0.37789154"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09107"
                           xFract="0.24775711"
                           y3="0.14303"
                           yFract="0.01694668"
                           z3="8.36074"
                           zFract="0.37627093"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.35021"
                           xFract="0.51542773"
                           y3="6.29757"
                           yFract="0.74615758"
                           z3="8.35665"
                           zFract="0.37608686"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09887"
                           xFract="0.24868128"
                           y3="0.01555"
                           yFract="0.00184242"
                           z3="4.23384"
                           zFract="0.19054185"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24336"
                           xFract="0.50276777"
                           y3="6.32305"
                           yFract="0.74917654"
                           z3="4.23586"
                           zFract="0.19063276"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00614"
                           xFract="-0.00072749"
                           y3="0.01354"
                           yFract="0.00160427"
                           z3="6.32887"
                           zFract="0.28482763"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33348"
                           xFract="0.75041232"
                           y3="4.20764"
                           yFract="0.49853555"
                           z3="8.49295"
                           zFract="0.38222097"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23812"
                           xFract="0.50214692"
                           y3="4.2165"
                           yFract="0.49958531"
                           z3="6.33097"
                           zFract="0.28492214"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34035"
                           xFract="0.7512263"
                           y3="2.12037"
                           yFract="0.25122867"
                           z3="6.34426"
                           zFract="0.28552025"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01318"
                           xFract="-0.00156161"
                           y3="2.11144"
                           yFract="0.25017062"
                           z3="4.22365"
                           zFract="0.19008326"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0139"
                           xFract="-0.00164692"
                           y3="2.11448"
                           yFract="0.25053081"
                           z3="8.48047"
                           zFract="0.38165932"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23216"
                           xFract="0.50144076"
                           y3="2.11384"
                           yFract="0.25045498"
                           z3="4.21853"
                           zFract="0.18985284"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.01552"
                           xFract="-0.00183886"
                           y3="6.32714"
                           yFract="0.74966114"
                           z3="4.22044"
                           zFract="0.18993879"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23192"
                           xFract="0.50141232"
                           y3="2.13299"
                           yFract="0.25272393"
                           z3="8.43985"
                           zFract="0.37983123"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09668"
                           xFract="0.2484218"
                           y3="2.11195"
                           yFract="0.25023104"
                           z3="6.33625"
                           zFract="0.28515977"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10388"
                           xFract="0.24927488"
                           y3="4.21016"
                           yFract="0.49883412"
                           z3="4.21703"
                           zFract="0.18978533"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10438"
                           xFract="0.24933412"
                           y3="4.07094"
                           yFract="0.48233886"
                           z3="8.41991"
                           zFract="0.37893384"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02088"
                           xFract="-0.00247393"
                           y3="4.20057"
                           yFract="0.49769787"
                           z3="6.33744"
                           zFract="0.28521332"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.01871"
                           xFract="0.00221682"
                           y3="2.10561"
                           yFract="0.24947986"
                           z3="6.26775"
                           zFract="0.28207696"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.15385"
                           xFract="0.2551955"
                           y3="-0.05063"
                           yFract="-0.00599882"
                           z3="6.3394"
                           zFract="0.28530153"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00016351"
                           y3="-0.00989"
                           yFract="-0.0011718"
                           z3="4.17945"
                           zFract="0.18809406"/>
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                           xFract="0.0036173"
                           y3="-0.05888"
                           yFract="-0.0069763"
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                           zFract="0.38255266"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25129147"
                           y3="2.0828"
                           yFract="0.24677725"
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                           xFract="0.25234597"
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                           yFract="0.24722512"
                           z3="8.47935"
                           zFract="0.38160891"/>
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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="0.49768246"
                           y3="2.06749"
                           yFract="0.24496327"
                           z3="6.31892"
                           zFract="0.28437984"/>
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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="0.74453791"
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                           yFract="-0.00391825"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="-0.03837"
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                           xFract="0.49665521"
                           y3="-0.05827"
                           yFract="-0.00690403"
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                           x3="6.3300"
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                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10787"
                           xFract="0.24974763"
                           y3="6.31221"
                           yFract="0.74789218"
                           z3="9.53587"
                           zFract="0.42915707"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32976"
                           xFract="0.74997156"
                           y3="6.31649"
                           yFract="0.74839929"
                           z3="6.34632"
                           zFract="0.28561296"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11051"
                           xFract="0.25006043"
                           y3="6.33157"
                           yFract="0.75018602"
                           z3="6.21828"
                           zFract="0.27985059"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33913"
                           xFract="0.75108175"
                           y3="0.00869"
                           yFract="0.00102962"
                           z3="4.22447"
                           zFract="0.19012016"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33893"
                           xFract="0.75105806"
                           y3="4.21256"
                           yFract="0.49911848"
                           z3="4.22776"
                           zFract="0.19026823"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22719"
                           xFract="0.5008519"
                           y3="0.00004"
                           yFract="0.00000474"
                           z3="6.32244"
                           zFract="0.28453825"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.1407"
                           xFract="-0.01667062"
                           y3="6.30929"
                           yFract="0.74754621"
                           z3="8.35809"
                           zFract="0.37615167"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35115"
                           xFract="0.75250592"
                           y3="0.03014"
                           yFract="0.00357109"
                           z3="8.39061"
                           zFract="0.37761521"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08843"
                           xFract="0.24744431"
                           y3="0.14966"
                           yFract="0.01773223"
                           z3="8.35136"
                           zFract="0.37584878"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.36005"
                           xFract="0.5165936"
                           y3="6.29504"
                           yFract="0.74585782"
                           z3="8.34533"
                           zFract="0.37557741"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09769"
                           xFract="0.24854147"
                           y3="0.01906"
                           yFract="0.00225829"
                           z3="4.23571"
                           zFract="0.19062601"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24899"
                           xFract="0.50343483"
                           y3="6.32288"
                           yFract="0.7491564"
                           z3="4.23819"
                           zFract="0.19073762"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00793"
                           xFract="-0.00093957"
                           y3="0.01557"
                           yFract="0.00184479"
                           z3="6.3309"
                           zFract="0.28491899"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33693"
                           xFract="0.75082109"
                           y3="4.2008"
                           yFract="0.49772512"
                           z3="8.50527"
                           zFract="0.38277543"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24155"
                           xFract="0.50255332"
                           y3="4.21534"
                           yFract="0.49944787"
                           z3="6.33218"
                           zFract="0.2849766"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34172"
                           xFract="0.75138863"
                           y3="2.12288"
                           yFract="0.25152607"
                           z3="6.34743"
                           zFract="0.28566292"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01531"
                           xFract="-0.00181398"
                           y3="2.11166"
                           yFract="0.25019668"
                           z3="4.22067"
                           zFract="0.18994914"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02217"
                           xFract="-0.00262678"
                           y3="2.1165"
                           yFract="0.25077014"
                           z3="8.49095"
                           zFract="0.38213096"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23485"
                           xFract="0.50175948"
                           y3="2.11412"
                           yFract="0.25048815"
                           z3="4.21807"
                           zFract="0.18983213"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.02051"
                           xFract="-0.00243009"
                           y3="6.32689"
                           yFract="0.74963152"
                           z3="4.22135"
                           zFract="0.18997975"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23882"
                           xFract="0.50222986"
                           y3="2.13555"
                           yFract="0.25302725"
                           z3="8.44075"
                           zFract="0.37987174"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09472"
                           xFract="0.24818957"
                           y3="2.11303"
                           yFract="0.250359"
                           z3="6.33385"
                           zFract="0.28505176"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10293"
                           xFract="0.24916232"
                           y3="4.20668"
                           yFract="0.4984218"
                           z3="4.2164"
                           zFract="0.18975698"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10313"
                           xFract="0.24918602"
                           y3="4.05726"
                           yFract="0.48071801"
                           z3="8.41819"
                           zFract="0.37885644"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.02497"
                           xFract="-0.00295853"
                           y3="4.1967"
                           yFract="0.49723934"
                           z3="6.34154"
                           zFract="0.28539784"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02495"
                           xFract="0.00295616"
                           y3="2.1037"
                           yFract="0.24925355"
                           z3="6.25679"
                           zFract="0.28158371"/>
                     <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="2.16309"
                           xFract="0.25629028"
                           y3="-0.05825"
                           yFract="-0.00690166"
                           z3="6.33621"
                           zFract="0.28515797"/>
                     <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="0.00152"
                           xFract="0.00018009"
                           y3="-0.01481"
                           yFract="-0.00175474"
                           z3="4.17027"
                           zFract="0.18768092"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0310"
                           xFract="0.00367299"
                           y3="-0.06509"
                           yFract="-0.00771209"
                           z3="8.50946"
                           zFract="0.382964"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25168009"
                           y3="2.07944"
                           yFract="0.24637915"
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                           zFract="0.19031683"/>
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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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                           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.7">
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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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                           xFract="0.24974171"
                           y3="6.30505"
                           yFract="0.74704384"
                           z3="9.57718"
                           zFract="0.4310162"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7498981"
                           y3="6.31611"
                           yFract="0.74835427"
                           z3="6.33068"
                           zFract="0.28490909"/>
                     <atom elementType="Ni"
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                           x3="2.11087"
                           xFract="0.25010308"
                           y3="6.32723"
                           yFract="0.7496718"
                           z3="6.20744"
                           zFract="0.27936274"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33949"
                           xFract="0.75112441"
                           y3="0.00902"
                           yFract="0.00106872"
                           z3="4.22884"
                           zFract="0.19031683"/>
                     <atom elementType="Ni"
                           id="a6"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34054"
                           xFract="0.75124882"
                           y3="4.21291"
                           yFract="0.49915995"
                           z3="4.21074"
                           zFract="0.18950225"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22256"
                           xFract="0.50030332"
                           y3="-0.01107"
                           yFract="-0.00131161"
                           z3="6.33821"
                           zFract="0.28524797"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.13646"
                           xFract="-0.01616825"
                           y3="6.31228"
                           yFract="0.74790047"
                           z3="8.35055"
                           zFract="0.37581233"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35683"
                           xFract="0.75317891"
                           y3="0.04636"
                           yFract="0.00549289"
                           z3="8.3810"
                           zFract="0.37718272"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08391"
                           xFract="0.24690877"
                           y3="0.1229"
                           yFract="0.01456161"
                           z3="8.34126"
                           zFract="0.37539424"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.35221"
                           xFract="0.51566469"
                           y3="6.29637"
                           yFract="0.7460154"
                           z3="8.32888"
                           zFract="0.37483708"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09718"
                           xFract="0.24848104"
                           y3="0.02693"
                           yFract="0.00319076"
                           z3="4.23825"
                           zFract="0.19074032"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="4.26283"
                           xFract="0.50507464"
                           y3="6.32527"
                           yFract="0.74943957"
                           z3="4.24178"
                           zFract="0.19089919"/>
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                           id="a22"
                           x3="-0.01334"
                           xFract="-0.00158057"
                           y3="0.0192"
                           yFract="0.00227488"
                           z3="6.34004"
                           zFract="0.28533033"/>
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                           id="a23"
                           x3="6.35104"
                           xFract="0.75249289"
                           y3="4.17605"
                           yFract="0.49479265"
                           z3="8.54047"
                           zFract="0.38435959"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24929"
                           xFract="0.50347038"
                           y3="4.2111"
                           yFract="0.4989455"
                           z3="6.33735"
                           zFract="0.28520927"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34373"
                           xFract="0.75162678"
                           y3="2.13061"
                           yFract="0.25244194"
                           z3="6.35495"
                           zFract="0.28600135"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01953"
                           xFract="-0.00231398"
                           y3="2.11206"
                           yFract="0.25024408"
                           z3="4.20505"
                           zFract="0.18924617"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05203"
                           xFract="-0.00616469"
                           y3="2.12382"
                           yFract="0.25163744"
                           z3="8.52295"
                           zFract="0.38357111"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24195"
                           xFract="0.50260071"
                           y3="2.11364"
                           yFract="0.25043128"
                           z3="4.21688"
                           zFract="0.18977858"/>
                     <atom elementType="Zn"
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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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                           id="a34"
                           x3="-0.03541"
                           xFract="-0.0041955"
                           y3="6.32706"
                           yFract="0.74965166"
                           z3="4.22523"
                           zFract="0.19015437"/>
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                           id="a35"
                           x3="4.26207"
                           xFract="0.5049846"
                           y3="2.13841"
                           yFract="0.25336611"
                           z3="8.44512"
                           zFract="0.38006841"/>
                     <atom elementType="Zn"
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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="0.24784123"
                           y3="2.11731"
                           yFract="0.25086611"
                           z3="6.32228"
                           zFract="0.28453105"/>
                     <atom elementType="Zn"
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                           x3="2.10113"
                           xFract="0.24894905"
                           y3="4.19631"
                           yFract="0.49719313"
                           z3="4.21483"
                           zFract="0.18968632"/>
                     <atom elementType="Zn"
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                           x3="2.1007"
                           xFract="0.2488981"
                           y3="4.05458"
                           yFract="0.48040047"
                           z3="8.41878"
                           zFract="0.37888299"/>
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                           x3="-0.03467"
                           xFract="-0.00410782"
                           y3="4.18711"
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                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
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                     <bond atomRefs2="a38 a67" order="S"/>
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                     <bond atomRefs2="a39 a68" order="S"/>
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                     <bond atomRefs2="a40 a67" order="S"/>
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                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.10942"
                           xFract="0.24993128"
                           y3="6.30092"
                           yFract="0.7465545"
                           z3="9.59354"
                           zFract="0.43175248"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32741"
                           xFract="0.74969313"
                           y3="6.32024"
                           yFract="0.7488436"
                           z3="6.31781"
                           zFract="0.28432988"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11073"
                           xFract="0.25008649"
                           y3="6.32287"
                           yFract="0.74915521"
                           z3="6.18817"
                           zFract="0.2784955"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33811"
                           xFract="0.7509609"
                           y3="0.0112"
                           yFract="0.00132701"
                           z3="4.23248"
                           zFract="0.19048065"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34162"
                           xFract="0.75137678"
                           y3="4.21286"
                           yFract="0.49915403"
                           z3="4.18252"
                           zFract="0.18823222"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21173"
                           xFract="0.49902014"
                           y3="-0.01835"
                           yFract="-0.00217417"
                           z3="6.3466"
                           zFract="0.28562556"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.11681"
                           xFract="-0.01384005"
                           y3="6.32556"
                           yFract="0.74947393"
                           z3="8.35381"
                           zFract="0.37595905"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.36159"
                           xFract="0.75374289"
                           y3="0.04503"
                           yFract="0.00533531"
                           z3="8.37583"
                           zFract="0.37695005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0793"
                           xFract="0.24636256"
                           y3="0.09104"
                           yFract="0.01078673"
                           z3="8.3419"
                           zFract="0.37542304"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.33259"
                           xFract="0.51334005"
                           y3="6.29895"
                           yFract="0.74632109"
                           z3="8.32499"
                           zFract="0.37466202"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10011"
                           xFract="0.2488282"
                           y3="0.02487"
                           yFract="0.00294668"
                           z3="4.23393"
                           zFract="0.1905459"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.26366"
                           xFract="0.50517299"
                           y3="6.3311"
                           yFract="0.75013033"
                           z3="4.23673"
                           zFract="0.19067192"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02105"
                           xFract="-0.00249408"
                           y3="0.02527"
                           yFract="0.00299408"
                           z3="6.35024"
                           zFract="0.28578938"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37129"
                           xFract="0.75489218"
                           y3="4.15268"
                           yFract="0.4920237"
                           z3="8.59344"
                           zFract="0.38674347"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.25723"
                           xFract="0.50441114"
                           y3="4.20023"
                           yFract="0.49765758"
                           z3="6.34635"
                           zFract="0.28561431"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34526"
                           xFract="0.75180806"
                           y3="2.14571"
                           yFract="0.25423104"
                           z3="6.35572"
                           zFract="0.286036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02328"
                           xFract="-0.00275829"
                           y3="2.11226"
                           yFract="0.25026777"
                           z3="4.17819"
                           zFract="0.18803735"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.07711"
                           xFract="-0.00913626"
                           y3="2.13288"
                           yFract="0.2527109"
                           z3="8.57412"
                           zFract="0.38587399"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25006"
                           xFract="0.50356161"
                           y3="2.11039"
                           yFract="0.25004621"
                           z3="4.21983"
                           zFract="0.18991134"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.0445"
                           xFract="-0.00527251"
                           y3="6.32841"
                           yFract="0.74981161"
                           z3="4.22823"
                           zFract="0.19028938"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2619"
                           xFract="0.50496445"
                           y3="2.14296"
                           yFract="0.25390521"
                           z3="8.45364"
                           zFract="0.38045185"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09479"
                           xFract="0.24819787"
                           y3="2.12318"
                           yFract="0.25156161"
                           z3="6.32378"
                           zFract="0.28459856"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09933"
                           xFract="0.24873578"
                           y3="4.19055"
                           yFract="0.49651066"
                           z3="4.21059"
                           zFract="0.1894955"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10665"
                           xFract="0.24960308"
                           y3="4.05759"
                           yFract="0.48075711"
                           z3="8.42535"
                           zFract="0.37917867"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.04747"
                           xFract="-0.00562441"
                           y3="4.17176"
                           yFract="0.49428436"
                           z3="6.37873"
                           zFract="0.28707156"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.06831"
                           xFract="0.0080936"
                           y3="2.0829"
                           yFract="0.2467891"
                           z3="6.19755"
                           zFract="0.27891764"/>
                     <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="2.21481"
                           xFract="0.26241825"
                           y3="-0.08632"
                           yFract="-0.01022749"
                           z3="6.30659"
                           zFract="0.28382493"/>
                     <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="-0.00020735"
                           y3="-0.05267"
                           yFract="-0.00624052"
                           z3="4.10951"
                           zFract="0.18494644"/>
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                           xFract="-0.00014573"
                           y3="-0.05345"
                           yFract="-0.00633294"
                           z3="8.53783"
                           zFract="0.38424077"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2545"
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                           yFract="0.24599645"
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                           zFract="0.19016877"/>
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                           xFract="0.2558673"
                           y3="2.05953"
                           yFract="0.24402014"
                           z3="8.52339"
                           zFract="0.38359091"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.15082"
                           xFract="0.49180332"
                           y3="1.98543"
                           yFract="0.23524052"
                           z3="6.31871"
                           zFract="0.28437039"/>
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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="0.735859"
                           y3="-0.08129"
                           yFract="-0.00963152"
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                           zFract="0.28406346"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="-0.00573697"
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                           zFract="0.19283213"/>
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                           xFract="0.50034005"
                           y3="-0.04698"
                           yFract="-0.00556635"
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                           zFract="0.38038569"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10958"
                           xFract="0.24995024"
                           y3="6.29454"
                           yFract="0.74579858"
                           z3="9.63222"
                           zFract="0.43349325"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32676"
                           xFract="0.74961611"
                           y3="6.32122"
                           yFract="0.74895972"
                           z3="6.31964"
                           zFract="0.28441224"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11072"
                           xFract="0.25008531"
                           y3="6.32319"
                           yFract="0.74919313"
                           z3="6.18636"
                           zFract="0.27841404"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33786"
                           xFract="0.75093128"
                           y3="0.01145"
                           yFract="0.00135664"
                           z3="4.23175"
                           zFract="0.19044779"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34133"
                           xFract="0.75134242"
                           y3="4.21323"
                           yFract="0.49919787"
                           z3="4.18161"
                           zFract="0.18819127"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2110"
                           xFract="0.49893365"
                           y3="-0.01706"
                           yFract="-0.00202133"
                           z3="6.34296"
                           zFract="0.28546175"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.11291"
                           xFract="-0.01337796"
                           y3="6.32827"
                           yFract="0.74979502"
                           z3="8.35761"
                           zFract="0.37613006"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.36013"
                           xFract="0.75356991"
                           y3="0.03941"
                           yFract="0.00466943"
                           z3="8.37764"
                           zFract="0.3770315"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07959"
                           xFract="0.24639692"
                           y3="0.09138"
                           yFract="0.01082701"
                           z3="8.34631"
                           zFract="0.37562151"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.32991"
                           xFract="0.51302251"
                           y3="6.29905"
                           yFract="0.74633294"
                           z3="8.3301"
                           zFract="0.37489199"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10091"
                           xFract="0.24892299"
                           y3="0.02225"
                           yFract="0.00263626"
                           z3="4.23182"
                           zFract="0.19045095"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25939"
                           xFract="0.50466706"
                           y3="6.33149"
                           yFract="0.75017654"
                           z3="4.2339"
                           zFract="0.19054455"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02145"
                           xFract="-0.00254147"
                           y3="0.02613"
                           yFract="0.00309597"
                           z3="6.3492"
                           zFract="0.28574257"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37192"
                           xFract="0.75496682"
                           y3="4.15552"
                           yFract="0.49236019"
                           z3="8.59619"
                           zFract="0.38686724"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.25698"
                           xFract="0.50438152"
                           y3="4.19857"
                           yFract="0.4974609"
                           z3="6.34686"
                           zFract="0.28563726"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34492"
                           xFract="0.75176777"
                           y3="2.14759"
                           yFract="0.25445379"
                           z3="6.3535"
                           zFract="0.28593609"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02207"
                           xFract="-0.00261493"
                           y3="2.11223"
                           yFract="0.25026422"
                           z3="4.17659"
                           zFract="0.18796535"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0727"
                           xFract="-0.00861374"
                           y3="2.13268"
                           yFract="0.2526872"
                           z3="8.57769"
                           zFract="0.38603465"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24924"
                           xFract="0.50346445"
                           y3="2.1099"
                           yFract="0.24998815"
                           z3="4.22117"
                           zFract="0.18997165"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.04166"
                           xFract="-0.00493602"
                           y3="6.32873"
                           yFract="0.74984953"
                           z3="4.22755"
                           zFract="0.19025878"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25425"
                           xFract="0.50405806"
                           y3="2.14306"
                           yFract="0.25391706"
                           z3="8.45456"
                           zFract="0.38049325"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09607"
                           xFract="0.24834953"
                           y3="2.12309"
                           yFract="0.25155095"
                           z3="6.32812"
                           zFract="0.28479388"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09947"
                           xFract="0.24875237"
                           y3="4.19238"
                           yFract="0.49672749"
                           z3="4.20976"
                           zFract="0.18945815"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10892"
                           xFract="0.24987204"
                           y3="4.05877"
                           yFract="0.48089692"
                           z3="8.42719"
                           zFract="0.37926148"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.04785"
                           xFract="-0.00566943"
                           y3="4.17069"
                           yFract="0.49415758"
                           z3="6.37902"
                           zFract="0.28708461"/>
                     <atom elementType="Zn"
                           id="a41"
                           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="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.06785"
                           xFract="0.0080391"
                           y3="2.08152"
                           yFract="0.24662559"
                           z3="6.19652"
                           zFract="0.27887129"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26219194"
                           y3="-0.08611"
                           yFract="-0.01020261"
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                           zFract="0.28401035"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="-0.00025948"
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                           xFract="-0.00039573"
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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.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.2500782"
                           y3="6.28951"
                           yFract="0.74520261"
                           z3="9.65884"
                           zFract="0.43469127"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7494609"
                           y3="6.32471"
                           yFract="0.74937322"
                           z3="6.32215"
                           zFract="0.2845252"/>
                     <atom elementType="Ni"
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                           x3="2.11045"
                           xFract="0.25005332"
                           y3="6.32324"
                           yFract="0.74919905"
                           z3="6.1792"
                           zFract="0.27809181"/>
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                           xFract="0.75078673"
                           y3="0.01275"
                           yFract="0.00151066"
                           z3="4.23086"
                           zFract="0.19040774"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
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                           xFract="0.75128199"
                           y3="4.21339"
                           yFract="0.49921682"
                           z3="4.17346"
                           zFract="0.18782448"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="a11"
                           x3="4.20652"
                           xFract="0.49840284"
                           y3="-0.01422"
                           yFract="-0.00168483"
                           z3="6.33605"
                           zFract="0.28515077"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.10011"
                           xFract="-0.01186137"
                           y3="6.33692"
                           yFract="0.75081991"
                           z3="8.36705"
                           zFract="0.37655491"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35848"
                           xFract="0.75337441"
                           y3="0.02483"
                           yFract="0.00294194"
                           z3="8.38142"
                           zFract="0.37720162"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07957"
                           xFract="0.24639455"
                           y3="0.08737"
                           yFract="0.0103519"
                           z3="8.35619"
                           zFract="0.37606616"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.32017"
                           xFract="0.51186848"
                           y3="6.29992"
                           yFract="0.74643602"
                           z3="8.34135"
                           zFract="0.37539829"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10361"
                           xFract="0.24924289"
                           y3="0.01448"
                           yFract="0.00171564"
                           z3="4.22599"
                           zFract="0.19018857"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24858"
                           xFract="0.50338626"
                           y3="6.33395"
                           yFract="0.75046801"
                           z3="4.22641"
                           zFract="0.19020747"/>
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                           id="a22"
                           x3="-0.02345"
                           xFract="-0.00277844"
                           y3="0.02857"
                           yFract="0.00338507"
                           z3="6.34926"
                           zFract="0.28574527"/>
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                           id="a23"
                           x3="6.37679"
                           xFract="0.75554384"
                           y3="4.15775"
                           yFract="0.49262441"
                           z3="8.61087"
                           zFract="0.3875279"/>
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                           id="a24"
                           x3="4.25726"
                           xFract="0.50441469"
                           y3="4.19294"
                           yFract="0.49679384"
                           z3="6.34982"
                           zFract="0.28577048"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.34442"
                           xFract="0.75170853"
                           y3="2.15404"
                           yFract="0.25521801"
                           z3="6.34792"
                           zFract="0.28568497"/>
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                           id="a28"
                           x3="-0.02083"
                           xFract="-0.00246801"
                           y3="2.1121"
                           yFract="0.25024882"
                           z3="4.16781"
                           zFract="0.18757021"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.06728"
                           xFract="-0.00797156"
                           y3="2.13387"
                           yFract="0.2528282"
                           z3="8.59381"
                           zFract="0.38676013"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.24939"
                           xFract="0.50348223"
                           y3="2.10783"
                           yFract="0.24974289"
                           z3="4.22477"
                           zFract="0.19013366"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00431161"
                           y3="6.32971"
                           yFract="0.74996564"
                           z3="4.22659"
                           zFract="0.19021557"/>
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                           xFract="0.50174763"
                           y3="2.14427"
                           yFract="0.25406043"
                           z3="8.45805"
                           zFract="0.38065032"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24887796"
                           y3="2.12415"
                           yFract="0.25167654"
                           z3="6.33917"
                           zFract="0.28529118"/>
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                           xFract="0.24875592"
                           y3="4.19622"
                           yFract="0.49718246"
                           z3="4.20734"
                           zFract="0.18934923"/>
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                           xFract="0.25068246"
                           y3="4.0630"
                           yFract="0.4813981"
                           z3="8.43243"
                           zFract="0.3794973"/>
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                           xFract="-0.0059846"
                           y3="4.16585"
                           yFract="0.49358412"
                           z3="6.38369"
                           zFract="0.28729478"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00831635"
                           y3="2.07635"
                           yFract="0.24601303"
                           z3="6.18907"
                           zFract="0.278536"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2623045"
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                           yFract="-0.01039929"
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                           zFract="0.28432313"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
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                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11446"
                           xFract="0.25052844"
                           y3="6.27953"
                           yFract="0.74402014"
                           z3="9.71794"
                           zFract="0.43735104"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31607"
                           xFract="0.74834953"
                           y3="6.32329"
                           yFract="0.74920498"
                           z3="6.31658"
                           zFract="0.28427453"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11185"
                           xFract="0.25021919"
                           y3="6.31963"
                           yFract="0.74877133"
                           z3="6.17525"
                           zFract="0.27791404"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34091"
                           xFract="0.75129265"
                           y3="0.00942"
                           yFract="0.00111611"
                           z3="4.22713"
                           zFract="0.19023987"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34098"
                           xFract="0.75130095"
                           y3="4.22368"
                           yFract="0.50043602"
                           z3="4.17872"
                           zFract="0.18806121"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21129"
                           xFract="0.49896801"
                           y3="-0.03273"
                           yFract="-0.00387796"
                           z3="6.3308"
                           zFract="0.28491449"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.08434"
                           xFract="-0.00999289"
                           y3="6.34767"
                           yFract="0.7520936"
                           z3="8.37422"
                           zFract="0.37687759"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34341"
                           xFract="0.75158886"
                           y3="0.02383"
                           yFract="0.00282346"
                           z3="8.37776"
                           zFract="0.3770369"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07764"
                           xFract="0.24616588"
                           y3="0.07871"
                           yFract="0.00932583"
                           z3="8.3722"
                           zFract="0.37678668"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.30616"
                           xFract="0.51020853"
                           y3="6.29983"
                           yFract="0.74642536"
                           z3="8.35078"
                           zFract="0.37582268"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10209"
                           xFract="0.2490628"
                           y3="0.02325"
                           yFract="0.00275474"
                           z3="4.2212"
                           zFract="0.189973"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25092"
                           xFract="0.50366351"
                           y3="6.32924"
                           yFract="0.74990995"
                           z3="4.21945"
                           zFract="0.18989424"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02887"
                           xFract="-0.00342062"
                           y3="0.03944"
                           yFract="0.00467299"
                           z3="6.33861"
                           zFract="0.28526598"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3837"
                           xFract="0.75636256"
                           y3="4.16403"
                           yFract="0.49336848"
                           z3="8.6409"
                           zFract="0.38887939"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2637"
                           xFract="0.50517773"
                           y3="4.18471"
                           yFract="0.49581872"
                           z3="6.35039"
                           zFract="0.28579613"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34333"
                           xFract="0.75157938"
                           y3="2.17121"
                           yFract="0.25725237"
                           z3="6.34866"
                           zFract="0.28571827"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00495"
                           xFract="-0.00058649"
                           y3="2.11315"
                           yFract="0.25037322"
                           z3="4.16207"
                           zFract="0.18731188"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05352"
                           xFract="-0.00634123"
                           y3="2.13394"
                           yFract="0.25283649"
                           z3="8.63166"
                           zFract="0.38846355"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24077"
                           xFract="0.5024609"
                           y3="2.11187"
                           yFract="0.25022156"
                           z3="4.22976"
                           zFract="0.19035824"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03296"
                           xFract="-0.00390521"
                           y3="6.33086"
                           yFract="0.7501019"
                           z3="4.22593"
                           zFract="0.19018587"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23283"
                           xFract="0.50152014"
                           y3="2.14201"
                           yFract="0.25379265"
                           z3="8.46568"
                           zFract="0.3809937"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09148"
                           xFract="0.24780569"
                           y3="2.12161"
                           yFract="0.25137559"
                           z3="6.34516"
                           zFract="0.28556076"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09903"
                           xFract="0.24870024"
                           y3="4.19143"
                           yFract="0.49661493"
                           z3="4.20256"
                           zFract="0.18913411"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11567"
                           xFract="0.2506718"
                           y3="4.06089"
                           yFract="0.4811481"
                           z3="8.44129"
                           zFract="0.37989604"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.05978"
                           xFract="-0.00708294"
                           y3="4.15425"
                           yFract="0.49220972"
                           z3="6.38592"
                           zFract="0.28739514"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08204"
                           xFract="0.00972038"
                           y3="2.06581"
                           yFract="0.24476422"
                           z3="6.16625"
                           zFract="0.277509"/>
                     <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="2.20383"
                           xFract="0.2611173"
                           y3="-0.09242"
                           yFract="-0.01095024"
                           z3="6.32999"
                           zFract="0.28487804"/>
                     <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="-0.00189"
                           xFract="-0.00022393"
                           y3="-0.05376"
                           yFract="-0.00636967"
                           z3="4.09516"
                           zFract="0.18430063"/>
                     <atom elementType="O"
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                           xFract="-0.00277844"
                           y3="-0.01445"
                           yFract="-0.00171209"
                           z3="8.53015"
                           zFract="0.38389514"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.07882"
                           yFract="0.24630569"
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                           zFract="0.18930198"/>
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                           zFract="0.38349235"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49180687"
                           y3="1.95692"
                           yFract="0.23186256"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                           yFract="-0.00465521"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74858175"
                           y3="2.1071"
                           yFract="0.2496564"
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                           xFract="0.7464609"
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                           yFract="0.25069431"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00533294"
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                           yFract="0.75588981"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.25596445"
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                           yFract="0.50983649"
                           z3="6.30655"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00157109"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.15">
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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="0.25065521"
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                           yFract="0.0000"
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                           yFract="0.74845379"
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                           y3="4.2253"
                           yFract="0.50062796"
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                           xFract="0.5000"
                           y3="4.2200"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.28492799"/>
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                           y3="6.34871"
                           yFract="0.75221682"
                           z3="8.37599"
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
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                           y3="0.0270"
                           yFract="0.00319905"
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                           y3="6.29777"
                           yFract="0.74618128"
                           z3="8.35198"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.02539"
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                           yFract="0.74975237"
                           z3="4.2194"
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                           y3="4.16536"
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                           y3="4.18304"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75154976"
                           y3="2.17486"
                           yFract="0.25768483"
                           z3="6.35039"
                           zFract="0.28579613"/>
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                           xFract="-0.00024763"
                           y3="2.11382"
                           yFract="0.25045261"
                           z3="4.16081"
                           zFract="0.18725518"/>
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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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                           y3="2.13348"
                           yFract="0.25278199"
                           z3="8.63989"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50240758"
                           y3="2.11306"
                           yFract="0.25036256"
                           z3="4.23123"
                           zFract="0.19042439"/>
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                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
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                     <bond atomRefs2="a40 a67" order="S"/>
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                     <bond atomRefs2="a41 a56" 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.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11664"
                           xFract="0.25078673"
                           y3="6.2715"
                           yFract="0.74306872"
                           z3="9.7689"
                           zFract="0.43964446"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31536"
                           xFract="0.7482654"
                           y3="6.32121"
                           yFract="0.74895853"
                           z3="6.31503"
                           zFract="0.28420477"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10986"
                           xFract="0.24998341"
                           y3="6.31306"
                           yFract="0.74799289"
                           z3="6.17304"
                           zFract="0.27781458"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34259"
                           xFract="0.75149171"
                           y3="0.01171"
                           yFract="0.00138744"
                           z3="4.22663"
                           zFract="0.19021737"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34218"
                           xFract="0.75144313"
                           y3="4.22636"
                           yFract="0.50075355"
                           z3="4.18156"
                           zFract="0.18818902"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20804"
                           xFract="0.49858294"
                           y3="-0.03267"
                           yFract="-0.00387085"
                           z3="6.3323"
                           zFract="0.284982"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.08058"
                           xFract="-0.00954739"
                           y3="6.34904"
                           yFract="0.75225592"
                           z3="8.37828"
                           zFract="0.37706031"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34037"
                           xFract="0.75122867"
                           y3="0.03218"
                           yFract="0.0038128"
                           z3="8.37115"
                           zFract="0.37673942"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07509"
                           xFract="0.24586374"
                           y3="0.08105"
                           yFract="0.00960308"
                           z3="8.37703"
                           zFract="0.37700405"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.3050"
                           xFract="0.51007109"
                           y3="6.29437"
                           yFract="0.74577844"
                           z3="8.3528"
                           zFract="0.37591359"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10092"
                           xFract="0.24892417"
                           y3="0.02721"
                           yFract="0.00322393"
                           z3="4.22406"
                           zFract="0.19010171"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25282"
                           xFract="0.50388863"
                           y3="6.32654"
                           yFract="0.74959005"
                           z3="4.22034"
                           zFract="0.18993429"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0315"
                           xFract="-0.00373223"
                           y3="0.04269"
                           yFract="0.00505806"
                           z3="6.33454"
                           zFract="0.28508281"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.38561"
                           xFract="0.75658886"
                           y3="4.16678"
                           yFract="0.49369431"
                           z3="8.65285"
                           zFract="0.38941719"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26487"
                           xFract="0.50531635"
                           y3="4.18142"
                           yFract="0.49542891"
                           z3="6.35278"
                           zFract="0.28590369"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34288"
                           xFract="0.75152607"
                           y3="2.1785"
                           yFract="0.25811611"
                           z3="6.35311"
                           zFract="0.28591854"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00017"
                           xFract="0.00002014"
                           y3="2.11483"
                           yFract="0.25057227"
                           z3="4.15926"
                           zFract="0.18718542"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05039"
                           xFract="-0.00597038"
                           y3="2.13264"
                           yFract="0.25268246"
                           z3="8.64833"
                           zFract="0.38921377"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24105"
                           xFract="0.50249408"
                           y3="2.11432"
                           yFract="0.25051185"
                           z3="4.23298"
                           zFract="0.19050315"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.0328"
                           xFract="-0.00388626"
                           y3="6.33161"
                           yFract="0.75019076"
                           z3="4.23012"
                           zFract="0.19037444"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23822"
                           xFract="0.50215877"
                           y3="2.14394"
                           yFract="0.25402133"
                           z3="8.46721"
                           zFract="0.38106256"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09047"
                           xFract="0.24768602"
                           y3="2.11798"
                           yFract="0.2509455"
                           z3="6.34628"
                           zFract="0.28561116"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09865"
                           xFract="0.24865521"
                           y3="4.18873"
                           yFract="0.49629502"
                           z3="4.20526"
                           zFract="0.18925563"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11558"
                           xFract="0.25066114"
                           y3="4.0609"
                           yFract="0.48114929"
                           z3="8.44655"
                           zFract="0.38013276"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.06246"
                           xFract="-0.00740047"
                           y3="4.15116"
                           yFract="0.4918436"
                           z3="6.38801"
                           zFract="0.2874892"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08353"
                           xFract="0.00989692"
                           y3="2.06327"
                           yFract="0.24446327"
                           z3="6.15599"
                           zFract="0.27704725"/>
                     <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="2.20132"
                           xFract="0.26081991"
                           y3="-0.09633"
                           yFract="-0.01141351"
                           z3="6.3318"
                           zFract="0.2849595"/>
                     <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="-0.00059"
                           xFract="-0.00006991"
                           y3="-0.05785"
                           yFract="-0.00685427"
                           z3="4.09428"
                           zFract="0.18426103"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00348697"
                           y3="-0.00924"
                           yFract="-0.00109479"
                           z3="8.53451"
                           zFract="0.38409136"/>
                     <atom elementType="O"
                           id="a49"
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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="2.1497"
                           xFract="0.25470379"
                           y3="2.07699"
                           yFract="0.24608886"
                           z3="4.20848"
                           zFract="0.18940054"/>
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                           x3="2.12688"
                           xFract="0.2520"
                           y3="2.04717"
                           yFract="0.24255569"
                           z3="8.52719"
                           zFract="0.38376193"/>
                     <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="4.14871"
                           xFract="0.49155332"
                           y3="1.95139"
                           yFract="0.23120735"
                           z3="6.34037"
                           zFract="0.28534518"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12018"
                           xFract="0.25120616"
                           y3="6.26306"
                           yFract="0.74206872"
                           z3="9.83724"
                           zFract="0.44272007"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31648"
                           xFract="0.7483981"
                           y3="6.3174"
                           yFract="0.74850711"
                           z3="6.31367"
                           zFract="0.28414356"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10518"
                           xFract="0.24942891"
                           y3="6.29987"
                           yFract="0.74643009"
                           z3="6.16924"
                           zFract="0.27764356"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34475"
                           xFract="0.75174763"
                           y3="0.01775"
                           yFract="0.00210308"
                           z3="4.22658"
                           zFract="0.19021512"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34475"
                           xFract="0.75174763"
                           y3="4.22925"
                           yFract="0.50109597"
                           z3="4.18557"
                           zFract="0.18836949"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19957"
                           xFract="0.49757938"
                           y3="-0.02833"
                           yFract="-0.00335664"
                           z3="6.3368"
                           zFract="0.28518452"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.07627"
                           xFract="-0.00903673"
                           y3="6.3495"
                           yFract="0.75231043"
                           z3="8.3859"
                           zFract="0.37740324"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33796"
                           xFract="0.75094313"
                           y3="0.05009"
                           yFract="0.00593483"
                           z3="8.35771"
                           zFract="0.37613456"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.06998"
                           xFract="0.24525829"
                           y3="0.08846"
                           yFract="0.01048104"
                           z3="8.38365"
                           zFract="0.37730198"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.30589"
                           xFract="0.51017654"
                           y3="6.28257"
                           yFract="0.74438033"
                           z3="8.35507"
                           zFract="0.37601575"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09901"
                           xFract="0.24869787"
                           y3="0.03267"
                           yFract="0.00387085"
                           z3="4.23146"
                           zFract="0.19043474"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25567"
                           xFract="0.5042263"
                           y3="6.32219"
                           yFract="0.74907464"
                           z3="4.22411"
                           zFract="0.19010396"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03572"
                           xFract="-0.00423223"
                           y3="0.04678"
                           yFract="0.00554265"
                           z3="6.32882"
                           zFract="0.28482538"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.38805"
                           xFract="0.75687796"
                           y3="4.17131"
                           yFract="0.49423104"
                           z3="8.67127"
                           zFract="0.39024617"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26554"
                           xFract="0.50539573"
                           y3="4.1764"
                           yFract="0.49483412"
                           z3="6.35819"
                           zFract="0.28614716"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34233"
                           xFract="0.7514609"
                           y3="2.18993"
                           yFract="0.25947038"
                           z3="6.36243"
                           zFract="0.28633798"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00677"
                           xFract="0.00080213"
                           y3="2.11828"
                           yFract="0.25098104"
                           z3="4.15418"
                           zFract="0.1869568"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.04713"
                           xFract="-0.00558412"
                           y3="2.12967"
                           yFract="0.25233057"
                           z3="8.67502"
                           zFract="0.39041494"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24433"
                           xFract="0.5028827"
                           y3="2.11836"
                           yFract="0.25099052"
                           z3="4.23871"
                           zFract="0.19076103"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03311"
                           xFract="-0.00392299"
                           y3="6.33307"
                           yFract="0.75036374"
                           z3="4.23946"
                           zFract="0.19079478"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24929"
                           xFract="0.50347038"
                           y3="2.14903"
                           yFract="0.25462441"
                           z3="8.46869"
                           zFract="0.38112916"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09083"
                           xFract="0.24772867"
                           y3="2.11074"
                           yFract="0.25008768"
                           z3="6.34784"
                           zFract="0.28568137"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09796"
                           xFract="0.24857346"
                           y3="4.18448"
                           yFract="0.49579147"
                           z3="4.21249"
                           zFract="0.18958101"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11595"
                           xFract="0.25070498"
                           y3="4.06165"
                           yFract="0.48123815"
                           z3="8.45611"
                           zFract="0.38056301"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.06566"
                           xFract="-0.00777962"
                           y3="4.14736"
                           yFract="0.49139336"
                           z3="6.39239"
                           zFract="0.28768632"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08345"
                           xFract="0.00988744"
                           y3="2.06057"
                           yFract="0.24414336"
                           z3="6.13969"
                           zFract="0.27631368"/>
                     <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="2.19849"
                           xFract="0.2604846"
                           y3="-0.10366"
                           yFract="-0.01228199"
                           z3="6.33269"
                           zFract="0.28499955"/>
                     <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="0.00155"
                           xFract="0.00018365"
                           y3="-0.06663"
                           yFract="-0.00789455"
                           z3="4.09405"
                           zFract="0.18425068"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04008"
                           xFract="-0.00474882"
                           y3="-0.00258"
                           yFract="-0.00030569"
                           z3="8.54407"
                           zFract="0.3845216"/>
                     <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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                           xFract="0.25457701"
                           y3="2.07399"
                           yFract="0.24573341"
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                           zFract="0.18967777"/>
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                           xFract="0.25056517"
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                           yFract="0.24198697"
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                           zFract="0.38431818"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49092891"
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                           yFract="0.23020261"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
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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="0.25122986"
                           y3="6.26697"
                           yFract="0.74253199"
                           z3="9.83557"
                           zFract="0.44264491"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31742"
                           xFract="0.74850948"
                           y3="6.31787"
                           yFract="0.7485628"
                           z3="6.31575"
                           zFract="0.28423717"/>
                     <atom elementType="Ni"
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                           x3="2.10513"
                           xFract="0.24942299"
                           y3="6.29895"
                           yFract="0.74632109"
                           z3="6.16946"
                           zFract="0.27765347"/>
                     <atom elementType="Ni"
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                           x3="6.34345"
                           xFract="0.7515936"
                           y3="0.01882"
                           yFract="0.00222986"
                           z3="4.22697"
                           zFract="0.19023267"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.34494"
                           xFract="0.75177014"
                           y3="4.2283"
                           yFract="0.50098341"
                           z3="4.18336"
                           zFract="0.18827003"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="a11"
                           x3="4.19975"
                           xFract="0.49760071"
                           y3="-0.03268"
                           yFract="-0.00387204"
                           z3="6.33734"
                           zFract="0.28520882"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.07599"
                           xFract="-0.00900355"
                           y3="6.34994"
                           yFract="0.75236256"
                           z3="8.38997"
                           zFract="0.37758641"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33903"
                           xFract="0.75106991"
                           y3="0.05075"
                           yFract="0.00601303"
                           z3="8.3563"
                           zFract="0.37607111"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.06926"
                           xFract="0.24517299"
                           y3="0.0856"
                           yFract="0.01014218"
                           z3="8.38634"
                           zFract="0.37742304"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.30575"
                           xFract="0.51015995"
                           y3="6.28187"
                           yFract="0.74429739"
                           z3="8.35665"
                           zFract="0.37608686"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09953"
                           xFract="0.24875948"
                           y3="0.02937"
                           yFract="0.00347986"
                           z3="4.23233"
                           zFract="0.1904739"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="4.25361"
                           xFract="0.50398223"
                           y3="6.32313"
                           yFract="0.74918602"
                           z3="4.2257"
                           zFract="0.19017552"/>
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                           x3="-0.03537"
                           xFract="-0.00419076"
                           y3="0.04626"
                           yFract="0.00548104"
                           z3="6.33029"
                           zFract="0.28489154"/>
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                           id="a23"
                           x3="6.3880"
                           xFract="0.75687204"
                           y3="4.17264"
                           yFract="0.49438863"
                           z3="8.67173"
                           zFract="0.39026688"/>
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                           id="a24"
                           x3="4.26491"
                           xFract="0.50532109"
                           y3="4.17674"
                           yFract="0.49487441"
                           z3="6.36013"
                           zFract="0.28623447"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.34307"
                           xFract="0.75154858"
                           y3="2.19038"
                           yFract="0.2595237"
                           z3="6.36294"
                           zFract="0.28636094"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00496"
                           xFract="0.00058768"
                           y3="2.1190"
                           yFract="0.25106635"
                           z3="4.15248"
                           zFract="0.18688029"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.04733"
                           xFract="-0.00560782"
                           y3="2.12898"
                           yFract="0.25224882"
                           z3="8.67629"
                           zFract="0.3904721"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.24675"
                           xFract="0.50316943"
                           y3="2.11756"
                           yFract="0.25089573"
                           z3="4.23868"
                           zFract="0.19075968"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00391351"
                           y3="6.33369"
                           yFract="0.7504372"
                           z3="4.24046"
                           zFract="0.19083978"/>
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                           x3="4.24632"
                           xFract="0.50311848"
                           y3="2.15131"
                           yFract="0.25489455"
                           z3="8.46922"
                           zFract="0.38115302"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.24765521"
                           y3="2.11003"
                           yFract="0.25000355"
                           z3="6.35023"
                           zFract="0.28578893"/>
                     <atom elementType="Zn"
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                           xFract="0.24854502"
                           y3="4.18537"
                           yFract="0.49589692"
                           z3="4.21378"
                           zFract="0.18963906"/>
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                           xFract="0.25088981"
                           y3="4.06212"
                           yFract="0.48129384"
                           z3="8.45911"
                           zFract="0.38069802"/>
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                           xFract="-0.00762559"
                           y3="4.1473"
                           yFract="0.49138626"
                           z3="6.39458"
                           zFract="0.28778488"/>
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                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
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                     <bond atomRefs2="a26 a57" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
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                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
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                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
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                     <bond atomRefs2="a31 a59" order="S"/>
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                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
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                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a33 a44" order="S"/>
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                     <bond atomRefs2="a33 a64" order="S"/>
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                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" 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.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12082"
                           xFract="0.25128199"
                           y3="6.26798"
                           yFract="0.74265166"
                           z3="9.84665"
                           zFract="0.44314356"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31865"
                           xFract="0.74865521"
                           y3="6.31854"
                           yFract="0.74864218"
                           z3="6.31839"
                           zFract="0.28435599"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10532"
                           xFract="0.2494455"
                           y3="6.29874"
                           yFract="0.74629621"
                           z3="6.17031"
                           zFract="0.27769172"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34174"
                           xFract="0.751391"
                           y3="0.01941"
                           yFract="0.00229976"
                           z3="4.22736"
                           zFract="0.19025023"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34496"
                           xFract="0.75177251"
                           y3="4.22713"
                           yFract="0.50084479"
                           z3="4.18068"
                           zFract="0.18814941"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20059"
                           xFract="0.49770024"
                           y3="-0.03714"
                           yFract="-0.00440047"
                           z3="6.33782"
                           zFract="0.28523042"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.07606"
                           xFract="-0.00901185"
                           y3="6.35035"
                           yFract="0.75241114"
                           z3="8.39448"
                           zFract="0.37778938"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34024"
                           xFract="0.75121327"
                           y3="0.05017"
                           yFract="0.00594431"
                           z3="8.3558"
                           zFract="0.3760486"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0689"
                           xFract="0.24513033"
                           y3="0.0813"
                           yFract="0.0096327"
                           z3="8.38951"
                           zFract="0.37756571"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.30549"
                           xFract="0.51012915"
                           y3="6.28201"
                           yFract="0.74431398"
                           z3="8.35881"
                           zFract="0.37618407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10025"
                           xFract="0.24884479"
                           y3="0.02537"
                           yFract="0.00300592"
                           z3="4.23283"
                           zFract="0.1904964"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25131"
                           xFract="0.50370972"
                           y3="6.32449"
                           yFract="0.74934716"
                           z3="4.22727"
                           zFract="0.19024617"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03452"
                           xFract="-0.00409005"
                           y3="0.04542"
                           yFract="0.00538152"
                           z3="6.33258"
                           zFract="0.2849946"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.38772"
                           xFract="0.75683886"
                           y3="4.1740"
                           yFract="0.49454976"
                           z3="8.67078"
                           zFract="0.39022412"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26421"
                           xFract="0.50523815"
                           y3="4.17751"
                           yFract="0.49496564"
                           z3="6.36203"
                           zFract="0.28631998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3439"
                           xFract="0.75164692"
                           y3="2.19001"
                           yFract="0.25947986"
                           z3="6.36288"
                           zFract="0.28635824"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00243"
                           xFract="0.00028791"
                           y3="2.11961"
                           yFract="0.25113863"
                           z3="4.15106"
                           zFract="0.18681638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.04782"
                           xFract="-0.00566588"
                           y3="2.12837"
                           yFract="0.25217654"
                           z3="8.6756"
                           zFract="0.39044104"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24909"
                           xFract="0.50344668"
                           y3="2.11628"
                           yFract="0.25074408"
                           z3="4.23832"
                           zFract="0.19074347"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03304"
                           xFract="-0.00391469"
                           y3="6.33434"
                           yFract="0.75051422"
                           z3="4.2409"
                           zFract="0.19085959"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24206"
                           xFract="0.50261374"
                           y3="2.15352"
                           yFract="0.2551564"
                           z3="8.46969"
                           zFract="0.38117417"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08922"
                           xFract="0.24753791"
                           y3="2.10964"
                           yFract="0.24995735"
                           z3="6.35296"
                           zFract="0.28591179"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09747"
                           xFract="0.2485154"
                           y3="4.18659"
                           yFract="0.49604147"
                           z3="4.21467"
                           zFract="0.18967912"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11877"
                           xFract="0.2510391"
                           y3="4.06278"
                           yFract="0.48137204"
                           z3="8.46221"
                           zFract="0.38083753"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0625"
                           xFract="-0.00740521"
                           y3="4.14761"
                           yFract="0.49142299"
                           z3="6.39694"
                           zFract="0.28789109"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.08066"
                           xFract="0.00955687"
                           y3="2.06247"
                           yFract="0.24436848"
                           z3="6.14241"
                           zFract="0.27643609"/>
                     <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="2.19761"
                           xFract="0.26038033"
                           y3="-0.10494"
                           yFract="-0.01243365"
                           z3="6.33552"
                           zFract="0.28512691"/>
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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="0.0003"
                           xFract="0.00003555"
                           y3="-0.0680"
                           yFract="-0.00805687"
                           z3="4.09413"
                           zFract="0.18425428"/>
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                           xFract="-0.00528791"
                           y3="-0.00312"
                           yFract="-0.00036967"
                           z3="8.54559"
                           zFract="0.38459001"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25477844"
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                           xFract="0.25114218"
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                           yFract="0.24201777"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49056517"
                           y3="1.94627"
                           yFract="0.23060071"
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                           zFract="0.28554095"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           zFract="0.28384563"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49928673"
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                           yFract="-0.00482464"
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                           zFract="0.19269937"/>
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                           xFract="0.50219787"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.32568"
                           xFract="0.74948815"
                           y3="2.11249"
                           yFract="0.25029502"
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                           x3="6.29837"
                           xFract="0.74625237"
                           y3="2.13889"
                           yFract="0.25342299"
                           z3="8.46944"
                           zFract="0.38116292"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="0.05916"
                           xFract="0.00700948"
                           y3="6.40171"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.12191"
                           xFract="0.25141114"
                           y3="6.27335"
                           yFract="0.74328791"
                           z3="9.8683"
                           zFract="0.44411791"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32202"
                           xFract="0.7490545"
                           y3="6.31861"
                           yFract="0.74865047"
                           z3="6.32342"
                           zFract="0.28458236"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1051"
                           xFract="0.24941943"
                           y3="6.29774"
                           yFract="0.74617773"
                           z3="6.17401"
                           zFract="0.27785824"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33859"
                           xFract="0.75101777"
                           y3="0.01955"
                           yFract="0.00231635"
                           z3="4.22807"
                           zFract="0.19028218"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34479"
                           xFract="0.75175237"
                           y3="4.22575"
                           yFract="0.50068128"
                           z3="4.1769"
                           zFract="0.1879793"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.20178"
                           xFract="0.49784123"
                           y3="-0.0405"
                           yFract="-0.00479858"
                           z3="6.34056"
                           zFract="0.28535374"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.07689"
                           xFract="-0.00911019"
                           y3="6.35107"
                           yFract="0.75249645"
                           z3="8.40437"
                           zFract="0.37823447"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.34153"
                           xFract="0.75136611"
                           y3="0.04985"
                           yFract="0.0059064"
                           z3="8.35508"
                           zFract="0.3760162"/>
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                           x3="2.06848"
                           xFract="0.24508057"
                           y3="0.07404"
                           yFract="0.00877251"
                           z3="8.39711"
                           zFract="0.37790774"/>
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                           x3="4.30515"
                           xFract="0.51008886"
                           y3="6.28264"
                           yFract="0.74438863"
                           z3="8.36484"
                           zFract="0.37645545"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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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="0.24896919"
                           y3="0.01907"
                           yFract="0.00225948"
                           z3="4.23445"
                           zFract="0.19056931"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5034064"
                           y3="6.32654"
                           yFract="0.74959005"
                           z3="4.23057"
                           zFract="0.19039469"/>
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                           xFract="-0.00381872"
                           y3="0.04401"
                           yFract="0.00521445"
                           z3="6.3379"
                           zFract="0.28523402"/>
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                           xFract="0.75674408"
                           y3="4.17712"
                           yFract="0.49491943"
                           z3="8.66803"
                           zFract="0.39010036"/>
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                           xFract="0.50512204"
                           y3="4.17885"
                           yFract="0.49512441"
                           z3="6.36595"
                           zFract="0.2864964"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           x3="6.34525"
                           xFract="0.75180687"
                           y3="2.18909"
                           yFract="0.25937085"
                           z3="6.36332"
                           zFract="0.28637804"/>
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                           xFract="-0.00024763"
                           y3="2.12096"
                           yFract="0.25129858"
                           z3="4.1497"
                           zFract="0.18675518"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.04912"
                           xFract="-0.00581991"
                           y3="2.12701"
                           yFract="0.2520154"
                           z3="8.67361"
                           zFract="0.39035149"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.25231"
                           xFract="0.5038282"
                           y3="2.11371"
                           yFract="0.25043957"
                           z3="4.23838"
                           zFract="0.19074617"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00400948"
                           y3="6.33581"
                           yFract="0.75068839"
                           z3="4.24193"
                           zFract="0.19090594"/>
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                           xFract="0.50171564"
                           y3="2.15742"
                           yFract="0.25561848"
                           z3="8.47033"
                           zFract="0.38120297"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2472263"
                           y3="2.10802"
                           yFract="0.2497654"
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                           y3="4.18796"
                           yFract="0.49620379"
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                     <bond atomRefs2="a37 a65" order="S"/>
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                     <bond atomRefs2="a40 a68" 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.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>
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                  <atomArray>
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                           x3="2.1233"
                           xFract="0.25157583"
                           y3="6.28206"
                           yFract="0.74431991"
                           z3="9.89313"
                           zFract="0.44523537"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32664"
                           xFract="0.7496019"
                           y3="6.31586"
                           yFract="0.74832464"
                           z3="6.32666"
                           zFract="0.28472817"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1038"
                           xFract="0.2492654"
                           y3="6.29638"
                           yFract="0.74601659"
                           z3="6.18167"
                           zFract="0.27820297"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33674"
                           xFract="0.75079858"
                           y3="0.01675"
                           yFract="0.0019846"
                           z3="4.22839"
                           zFract="0.19029658"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34403"
                           xFract="0.75166232"
                           y3="4.22694"
                           yFract="0.50082227"
                           z3="4.17767"
                           zFract="0.18801395"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20202"
                           xFract="0.49786967"
                           y3="-0.02983"
                           yFract="-0.00353436"
                           z3="6.3465"
                           zFract="0.28562106"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.07936"
                           xFract="-0.00940284"
                           y3="6.35128"
                           yFract="0.75252133"
                           z3="8.41339"
                           zFract="0.37864041"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33988"
                           xFract="0.75117062"
                           y3="0.05049"
                           yFract="0.00598223"
                           z3="8.35605"
                           zFract="0.37605986"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.06919"
                           xFract="0.24516469"
                           y3="0.07106"
                           yFract="0.00841943"
                           z3="8.40556"
                           zFract="0.37828803"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.30525"
                           xFract="0.51010071"
                           y3="6.28469"
                           yFract="0.74463152"
                           z3="8.37332"
                           zFract="0.37683708"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10128"
                           xFract="0.24896682"
                           y3="0.01824"
                           yFract="0.00216114"
                           z3="4.23666"
                           zFract="0.19066877"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2516"
                           xFract="0.50374408"
                           y3="6.32673"
                           yFract="0.74961256"
                           z3="4.2331"
                           zFract="0.19050855"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02888"
                           xFract="-0.0034218"
                           y3="0.04341"
                           yFract="0.00514336"
                           z3="6.3439"
                           zFract="0.28550405"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.38564"
                           xFract="0.75659242"
                           y3="4.18013"
                           yFract="0.49527607"
                           z3="8.66292"
                           zFract="0.38987039"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26348"
                           xFract="0.50515166"
                           y3="4.17969"
                           yFract="0.49522393"
                           z3="6.36881"
                           zFract="0.28662511"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34547"
                           xFract="0.75183294"
                           y3="2.18732"
                           yFract="0.25916114"
                           z3="6.3644"
                           zFract="0.28642664"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00451"
                           xFract="-0.00053436"
                           y3="2.1221"
                           yFract="0.25143365"
                           z3="4.15249"
                           zFract="0.18688074"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05095"
                           xFract="-0.00603673"
                           y3="2.1258"
                           yFract="0.25187204"
                           z3="8.66909"
                           zFract="0.39014806"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.25098"
                           xFract="0.50367062"
                           y3="2.11154"
                           yFract="0.25018246"
                           z3="4.23992"
                           zFract="0.19081548"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03628"
                           xFract="-0.00429858"
                           y3="6.3372"
                           yFract="0.75085308"
                           z3="4.24249"
                           zFract="0.19093114"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23047"
                           xFract="0.50124052"
                           y3="2.15872"
                           yFract="0.25577251"
                           z3="8.47003"
                           zFract="0.38118947"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08297"
                           xFract="0.24679739"
                           y3="2.10526"
                           yFract="0.24943839"
                           z3="6.36219"
                           zFract="0.28632718"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09643"
                           xFract="0.24839218"
                           y3="4.1867"
                           yFract="0.4960545"
                           z3="4.21671"
                           zFract="0.18977093"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11131"
                           xFract="0.25015521"
                           y3="4.06705"
                           yFract="0.48187796"
                           z3="8.47835"
                           zFract="0.38156391"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.05436"
                           xFract="-0.00644076"
                           y3="4.15135"
                           yFract="0.49186611"
                           z3="6.40546"
                           zFract="0.28827453"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.07388"
                           xFract="0.00875355"
                           y3="2.0646"
                           yFract="0.24462085"
                           z3="6.1523"
                           zFract="0.27688119"/>
                     <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="2.19728"
                           xFract="0.26034123"
                           y3="-0.1116"
                           yFract="-0.01322275"
                           z3="6.34839"
                           zFract="0.28570612"/>
                     <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="-0.00239"
                           xFract="-0.00028318"
                           y3="-0.06576"
                           yFract="-0.00779147"
                           z3="4.0949"
                           zFract="0.18428893"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00562796"
                           y3="-0.00977"
                           yFract="-0.00115758"
                           z3="8.55119"
                           zFract="0.38484203"/>
                     <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="0.25490877"
                           y3="2.07632"
                           yFract="0.24600948"
                           z3="4.21618"
                           zFract="0.18974707"/>
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                           x3="2.13035"
                           xFract="0.25241114"
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                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" 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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12383"
                           xFract="0.25163863"
                           y3="6.29069"
                           yFract="0.74534242"
                           z3="9.89989"
                           zFract="0.4455396"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32767"
                           xFract="0.74972393"
                           y3="6.31474"
                           yFract="0.74819194"
                           z3="6.32885"
                           zFract="0.28482673"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10424"
                           xFract="0.24931754"
                           y3="6.29553"
                           yFract="0.74591588"
                           z3="6.18549"
                           zFract="0.27837489"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3366"
                           xFract="0.75078199"
                           y3="0.01495"
                           yFract="0.00177133"
                           z3="4.22888"
                           zFract="0.19031863"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34343"
                           xFract="0.75159123"
                           y3="4.2277"
                           yFract="0.50091232"
                           z3="4.17997"
                           zFract="0.18811746"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20166"
                           xFract="0.49782701"
                           y3="-0.02932"
                           yFract="-0.00347393"
                           z3="6.35025"
                           zFract="0.28578983"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.08131"
                           xFract="-0.00963389"
                           y3="6.35175"
                           yFract="0.75257701"
                           z3="8.41853"
                           zFract="0.37887174"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33861"
                           xFract="0.75102014"
                           y3="0.0511"
                           yFract="0.0060545"
                           z3="8.35772"
                           zFract="0.37613501"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.06963"
                           xFract="0.24521682"
                           y3="0.07026"
                           yFract="0.00832464"
                           z3="8.41077"
                           zFract="0.3785225"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.30525"
                           xFract="0.51010071"
                           y3="6.28578"
                           yFract="0.74476066"
                           z3="8.37833"
                           zFract="0.37706256"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10087"
                           xFract="0.24891825"
                           y3="0.0189"
                           yFract="0.00223934"
                           z3="4.23839"
                           zFract="0.19074662"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2534"
                           xFract="0.50395735"
                           y3="6.32632"
                           yFract="0.74956398"
                           z3="4.2354"
                           zFract="0.19061206"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02732"
                           xFract="-0.00323697"
                           y3="0.04294"
                           yFract="0.00508768"
                           z3="6.34768"
                           zFract="0.28567417"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.38398"
                           xFract="0.75639573"
                           y3="4.18196"
                           yFract="0.49549289"
                           z3="8.65981"
                           zFract="0.38973042"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26332"
                           xFract="0.5051327"
                           y3="4.18042"
                           yFract="0.49531043"
                           z3="6.37053"
                           zFract="0.28670252"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34516"
                           xFract="0.75179621"
                           y3="2.18623"
                           yFract="0.25903199"
                           z3="6.36485"
                           zFract="0.28644689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00492"
                           xFract="-0.00058294"
                           y3="2.12261"
                           yFract="0.25149408"
                           z3="4.15528"
                           zFract="0.1870063"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05199"
                           xFract="-0.00615995"
                           y3="2.12458"
                           yFract="0.25172749"
                           z3="8.66605"
                           zFract="0.39001125"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24919"
                           xFract="0.50345853"
                           y3="2.11119"
                           yFract="0.250141"
                           z3="4.24063"
                           zFract="0.19084743"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03713"
                           xFract="-0.00439929"
                           y3="6.33813"
                           yFract="0.75096327"
                           z3="4.24316"
                           zFract="0.1909613"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23081"
                           xFract="0.50128081"
                           y3="2.15961"
                           yFract="0.25587796"
                           z3="8.47079"
                           zFract="0.38122367"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08088"
                           xFract="0.24654976"
                           y3="2.10374"
                           yFract="0.24925829"
                           z3="6.36413"
                           zFract="0.28641449"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09639"
                           xFract="0.24838744"
                           y3="4.18573"
                           yFract="0.49593957"
                           z3="4.21696"
                           zFract="0.18978218"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1092"
                           xFract="0.24990521"
                           y3="4.0678"
                           yFract="0.48196682"
                           z3="8.48355"
                           zFract="0.38179793"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.05282"
                           xFract="-0.00625829"
                           y3="4.15337"
                           yFract="0.49210545"
                           z3="6.40584"
                           zFract="0.28829163"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.07271"
                           xFract="0.00861493"
                           y3="2.06418"
                           yFract="0.24457109"
                           z3="6.15526"
                           zFract="0.2770144"/>
                     <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="2.19801"
                           xFract="0.26042773"
                           y3="-0.11309"
                           yFract="-0.01339929"
                           z3="6.35309"
                           zFract="0.28591764"/>
                     <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="-0.00265"
                           xFract="-0.00031398"
                           y3="-0.06441"
                           yFract="-0.00763152"
                           z3="4.09577"
                           zFract="0.18432808"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04602"
                           xFract="-0.00545261"
                           y3="-0.01151"
                           yFract="-0.00136374"
                           z3="8.55381"
                           zFract="0.38495995"/>
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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="0.25477962"
                           y3="2.07471"
                           yFract="0.24581872"
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                           zFract="0.18981053"/>
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                           xFract="0.25252014"
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                           yFract="0.24113626"
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                           zFract="0.3849793"/>
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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="0.4902737"
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                           yFract="0.23114929"
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                           zFract="0.28561386"/>
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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="0.2500"
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                     <bond atomRefs2="a37 a50" 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.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>
                  </crystal>
                  <atomArray>
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                           xFract="0.25162441"
                           y3="6.28875"
                           yFract="0.74511256"
                           z3="9.89837"
                           zFract="0.4454712"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7496955"
                           y3="6.31499"
                           yFract="0.74822156"
                           z3="6.32836"
                           zFract="0.28480468"/>
                     <atom elementType="Ni"
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                           x3="2.10414"
                           xFract="0.24930569"
                           y3="6.29572"
                           yFract="0.74593839"
                           z3="6.18463"
                           zFract="0.27833618"/>
                     <atom elementType="Ni"
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                           x3="6.33664"
                           xFract="0.75078673"
                           y3="0.01536"
                           yFract="0.00181991"
                           z3="4.22877"
                           zFract="0.19031368"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34357"
                           xFract="0.75160782"
                           y3="4.22753"
                           yFract="0.50089218"
                           z3="4.17945"
                           zFract="0.18809406"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20174"
                           xFract="0.49783649"
                           y3="-0.02944"
                           yFract="-0.00348815"
                           z3="6.34941"
                           zFract="0.28575203"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.08087"
                           xFract="-0.00958175"
                           y3="6.35164"
                           yFract="0.75256398"
                           z3="8.41737"
                           zFract="0.37881953"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3389"
                           xFract="0.7510545"
                           y3="0.05096"
                           yFract="0.00603791"
                           z3="8.35734"
                           zFract="0.37611791"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.06953"
                           xFract="0.24520498"
                           y3="0.07044"
                           yFract="0.00834597"
                           z3="8.40959"
                           zFract="0.3784694"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.30525"
                           xFract="0.51010071"
                           y3="6.28553"
                           yFract="0.74473104"
                           z3="8.3772"
                           zFract="0.3770117"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10096"
                           xFract="0.24892891"
                           y3="0.01875"
                           yFract="0.00222156"
                           z3="4.2380"
                           zFract="0.19072907"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2530"
                           xFract="0.50390995"
                           y3="6.32641"
                           yFract="0.74957464"
                           z3="4.23488"
                           zFract="0.19058866"/>
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                           id="a22"
                           x3="-0.02767"
                           xFract="-0.00327844"
                           y3="0.04305"
                           yFract="0.00510071"
                           z3="6.34682"
                           zFract="0.28563546"/>
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                           id="a23"
                           x3="6.38435"
                           xFract="0.75643957"
                           y3="4.18155"
                           yFract="0.49544431"
                           z3="8.66051"
                           zFract="0.38976193"/>
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                           id="a24"
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                           xFract="0.50513626"
                           y3="4.18025"
                           yFract="0.49529028"
                           z3="6.37014"
                           zFract="0.28668497"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.34523"
                           xFract="0.7518045"
                           y3="2.18648"
                           yFract="0.25906161"
                           z3="6.36475"
                           zFract="0.28644239"/>
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                           id="a28"
                           x3="-0.00483"
                           xFract="-0.00057227"
                           y3="2.12249"
                           yFract="0.25147986"
                           z3="4.15465"
                           zFract="0.18697795"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.05176"
                           xFract="-0.0061327"
                           y3="2.12486"
                           yFract="0.25176066"
                           z3="8.66674"
                           zFract="0.3900423"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="4.2496"
                           xFract="0.50350711"
                           y3="2.11127"
                           yFract="0.25015047"
                           z3="4.24047"
                           zFract="0.19084023"/>
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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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                           id="a34"
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                           xFract="-0.00437678"
                           y3="6.33792"
                           yFract="0.75093839"
                           z3="4.24301"
                           zFract="0.19095455"/>
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                           xFract="0.50127133"
                           y3="2.15941"
                           yFract="0.25585427"
                           z3="8.47062"
                           zFract="0.38121602"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.08135"
                           xFract="0.24660545"
                           y3="2.10408"
                           yFract="0.24929858"
                           z3="6.3637"
                           zFract="0.28639514"/>
                     <atom elementType="Zn"
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                           x3="2.0964"
                           xFract="0.24838863"
                           y3="4.18595"
                           yFract="0.49596564"
                           z3="4.2169"
                           zFract="0.18977948"/>
                     <atom elementType="Zn"
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                           x3="2.10968"
                           xFract="0.24996209"
                           y3="4.06763"
                           yFract="0.48194668"
                           z3="8.48238"
                           zFract="0.38174527"/>
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                           xFract="-0.00629976"
                           y3="4.15292"
                           yFract="0.49205213"
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                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
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                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
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                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
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                     <bond atomRefs2="a30 a48" order="S"/>
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                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
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                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" 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="2.12501"
                           xFract="0.25177844"
                           y3="6.30062"
                           yFract="0.74651896"
                           z3="9.92246"
                           zFract="0.44655536"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3272"
                           xFract="0.74966825"
                           y3="6.31417"
                           yFract="0.74812441"
                           z3="6.33251"
                           zFract="0.28499145"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10595"
                           xFract="0.24952014"
                           y3="6.29437"
                           yFract="0.74577844"
                           z3="6.18937"
                           zFract="0.2785495"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33722"
                           xFract="0.75085545"
                           y3="0.01293"
                           yFract="0.00153199"
                           z3="4.23007"
                           zFract="0.19037219"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34255"
                           xFract="0.75148697"
                           y3="4.22836"
                           yFract="0.50099052"
                           z3="4.18439"
                           zFract="0.18831638"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20113"
                           xFract="0.49776422"
                           y3="-0.03473"
                           yFract="-0.00411493"
                           z3="6.35516"
                           zFract="0.2860108"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.08388"
                           xFract="-0.00993839"
                           y3="6.35261"
                           yFract="0.75267891"
                           z3="8.42567"
                           zFract="0.37919307"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33704"
                           xFract="0.75083412"
                           y3="0.05196"
                           yFract="0.0061564"
                           z3="8.36108"
                           zFract="0.37628623"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07017"
                           xFract="0.24528081"
                           y3="0.06937"
                           yFract="0.00821919"
                           z3="8.41828"
                           zFract="0.37886049"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.30507"
                           xFract="0.51007938"
                           y3="6.28677"
                           yFract="0.74487796"
                           z3="8.38538"
                           zFract="0.37737984"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09999"
                           xFract="0.24881398"
                           y3="0.02025"
                           yFract="0.00239929"
                           z3="4.24116"
                           zFract="0.19087129"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25511"
                           xFract="0.50415995"
                           y3="6.32541"
                           yFract="0.74945616"
                           z3="4.23933"
                           zFract="0.19078893"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02591"
                           xFract="-0.00306991"
                           y3="0.04204"
                           yFract="0.00498104"
                           z3="6.35298"
                           zFract="0.28591269"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.38081"
                           xFract="0.75602014"
                           y3="4.18441"
                           yFract="0.49578318"
                           z3="8.65589"
                           zFract="0.38955401"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2626"
                           xFract="0.50504739"
                           y3="4.1815"
                           yFract="0.49543839"
                           z3="6.37314"
                           zFract="0.28681998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34422"
                           xFract="0.75168483"
                           y3="2.18467"
                           yFract="0.25884716"
                           z3="6.36503"
                           zFract="0.286455"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00464"
                           xFract="-0.00054976"
                           y3="2.12308"
                           yFract="0.25154976"
                           z3="4.15966"
                           zFract="0.18720342"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05324"
                           xFract="-0.00630806"
                           y3="2.12254"
                           yFract="0.25148578"
                           z3="8.66184"
                           zFract="0.38982178"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24628"
                           xFract="0.50311374"
                           y3="2.11163"
                           yFract="0.25019313"
                           z3="4.24145"
                           zFract="0.19088434"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03729"
                           xFract="-0.00441825"
                           y3="6.33942"
                           yFract="0.75111611"
                           z3="4.24455"
                           zFract="0.19102385"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23358"
                           xFract="0.501609"
                           y3="2.16136"
                           yFract="0.25608531"
                           z3="8.47293"
                           zFract="0.38131998"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07865"
                           xFract="0.24628555"
                           y3="2.10198"
                           yFract="0.24904976"
                           z3="6.36691"
                           zFract="0.2865396"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09663"
                           xFract="0.24841588"
                           y3="4.18453"
                           yFract="0.49579739"
                           z3="4.21768"
                           zFract="0.18981458"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10912"
                           xFract="0.24989573"
                           y3="4.06811"
                           yFract="0.48200355"
                           z3="8.4909"
                           zFract="0.38212871"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.05164"
                           xFract="-0.00611848"
                           y3="4.15663"
                           yFract="0.49249171"
                           z3="6.40474"
                           zFract="0.28824212"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.07192"
                           xFract="0.00852133"
                           y3="2.06294"
                           yFract="0.24442417"
                           z3="6.15911"
                           zFract="0.27718767"/>
                     <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="2.19941"
                           xFract="0.2605936"
                           y3="-0.11392"
                           yFract="-0.01349763"
                           z3="6.3592"
                           zFract="0.28619262"/>
                     <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"
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                           xFract="-0.00029502"
                           y3="-0.0631"
                           yFract="-0.0074763"
                           z3="4.09753"
                           zFract="0.18440729"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00510427"
                           y3="-0.01233"
                           yFract="-0.0014609"
                           z3="8.55782"
                           zFract="0.38514041"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25450355"
                           y3="2.07213"
                           yFract="0.24551303"
                           z3="4.22066"
                           zFract="0.18994869"/>
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                           xFract="0.25242299"
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                           yFract="0.24125948"
                           z3="8.55805"
                           zFract="0.38515077"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49028199"
                           y3="1.95532"
                           yFract="0.23167299"
                           z3="6.3479"
                           zFract="0.28568407"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73475711"
                           y3="-0.08141"
                           yFract="-0.00964573"
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                           zFract="0.28413996"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49959953"
                           y3="-0.04046"
                           yFract="-0.00479384"
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                           zFract="0.19346715"/>
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                           xFract="0.50220735"
                           y3="-0.04915"
                           yFract="-0.00582346"
                           z3="8.43066"
                           zFract="0.37941764"/>
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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="6.32514"
                           xFract="0.74942417"
                           y3="2.10919"
                           yFract="0.24990403"
                           z3="4.22508"
                           zFract="0.19014761"/>
                     <atom elementType="O"
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                           x3="6.3013"
                           xFract="0.74659953"
                           y3="2.14359"
                           yFract="0.25397986"
                           z3="8.46471"
                           zFract="0.38095005"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.2521019"
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                           z3="9.9788"
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                           yFract="0.00118602"
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                           xFract="0.7500"
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                           yFract="0.50102962"
                           z3="4.19248"
                           zFract="0.18868047"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           y3="6.35346"
                           yFract="0.75277962"
                           z3="8.44384"
                           zFract="0.3800108"/>
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                           yFract="0.00631517"
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                           yFract="0.00797393"
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                           z3="0.0000"
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                           yFract="0.2502263"
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                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a41 a56" 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.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.12753"
                           xFract="0.25207701"
                           y3="6.32211"
                           yFract="0.74906517"
                           z3="9.97325"
                           zFract="0.44884113"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32662"
                           xFract="0.74959953"
                           y3="6.31364"
                           yFract="0.74806161"
                           z3="6.3415"
                           zFract="0.28539604"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10852"
                           xFract="0.24982464"
                           y3="6.29179"
                           yFract="0.74547275"
                           z3="6.19736"
                           zFract="0.27890909"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33804"
                           xFract="0.75095261"
                           y3="0.00981"
                           yFract="0.00116232"
                           z3="4.23319"
                           zFract="0.1905126"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34086"
                           xFract="0.75128673"
                           y3="4.22895"
                           yFract="0.50106043"
                           z3="4.19229"
                           zFract="0.18867192"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20085"
                           xFract="0.49773104"
                           y3="-0.04194"
                           yFract="-0.00496919"
                           z3="6.3650"
                           zFract="0.28645365"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.08806"
                           xFract="-0.01043365"
                           y3="6.35363"
                           yFract="0.75279976"
                           z3="8.44226"
                           zFract="0.37993969"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33448"
                           xFract="0.75053081"
                           y3="0.05335"
                           yFract="0.00632109"
                           z3="8.36841"
                           zFract="0.37661611"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07147"
                           xFract="0.24543483"
                           y3="0.06743"
                           yFract="0.00798934"
                           z3="8.43481"
                           zFract="0.37960441"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.30427"
                           xFract="0.5099846"
                           y3="6.28816"
                           yFract="0.74504265"
                           z3="8.40184"
                           zFract="0.37812061"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09844"
                           xFract="0.24863033"
                           y3="0.02154"
                           yFract="0.00255213"
                           z3="4.24727"
                           zFract="0.19114626"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25709"
                           xFract="0.50439455"
                           y3="6.32385"
                           yFract="0.74927133"
                           z3="4.24725"
                           zFract="0.19114536"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02318"
                           xFract="-0.00274645"
                           y3="0.03967"
                           yFract="0.00470024"
                           z3="6.36464"
                           zFract="0.28643744"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3742"
                           xFract="0.75523697"
                           y3="4.18941"
                           yFract="0.49637559"
                           z3="8.64816"
                           zFract="0.38920612"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26089"
                           xFract="0.50484479"
                           y3="4.18323"
                           yFract="0.49564336"
                           z3="6.37944"
                           zFract="0.28710351"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3419"
                           xFract="0.75140995"
                           y3="2.18097"
                           yFract="0.25840877"
                           z3="6.36467"
                           zFract="0.28643879"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00477"
                           xFract="-0.00056517"
                           y3="2.12388"
                           yFract="0.25164455"
                           z3="4.16779"
                           zFract="0.18756931"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05566"
                           xFract="-0.00659479"
                           y3="2.11887"
                           yFract="0.25105095"
                           z3="8.65327"
                           zFract="0.38943609"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24109"
                           xFract="0.50249882"
                           y3="2.11199"
                           yFract="0.25023578"
                           z3="4.24368"
                           zFract="0.1909847"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03706"
                           xFract="-0.004391"
                           y3="6.34207"
                           yFract="0.75143009"
                           z3="4.24805"
                           zFract="0.19118137"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23769"
                           xFract="0.50209597"
                           y3="2.16575"
                           yFract="0.25660545"
                           z3="8.47762"
                           zFract="0.38153105"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0755"
                           xFract="0.24591232"
                           y3="2.09853"
                           yFract="0.248641"
                           z3="6.37432"
                           zFract="0.28687309"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09723"
                           xFract="0.24848697"
                           y3="4.18253"
                           yFract="0.49556043"
                           z3="4.22029"
                           zFract="0.18993204"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10849"
                           xFract="0.24982109"
                           y3="4.06939"
                           yFract="0.48215521"
                           z3="8.5075"
                           zFract="0.38287579"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.04891"
                           xFract="-0.00579502"
                           y3="4.16372"
                           yFract="0.49333175"
                           z3="6.40368"
                           zFract="0.28819442"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0698"
                           xFract="0.00827014"
                           y3="2.06029"
                           yFract="0.24411019"
                           z3="6.16774"
                           zFract="0.27757606"/>
                     <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="2.2020"
                           xFract="0.26090047"
                           y3="-0.11599"
                           yFract="-0.01374289"
                           z3="6.37218"
                           zFract="0.28677678"/>
                     <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="-0.00222"
                           xFract="-0.00026303"
                           y3="-0.06135"
                           yFract="-0.00726896"
                           z3="4.10137"
                           zFract="0.18458011"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.03812"
                           xFract="-0.00451659"
                           y3="-0.01299"
                           yFract="-0.0015391"
                           z3="8.56671"
                           zFract="0.3855405"/>
                     <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="2.14299"
                           xFract="0.25390877"
                           y3="2.06799"
                           yFract="0.24502251"
                           z3="4.22712"
                           zFract="0.19023942"/>
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                           x3="2.12869"
                           xFract="0.25221445"
                           y3="2.0383"
                           yFract="0.24150474"
                           z3="8.56608"
                           zFract="0.38551215"/>
                     <atom elementType="O"
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                           x3="4.2200"
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                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12732"
                           xFract="0.25205213"
                           y3="6.33246"
                           yFract="0.75029147"
                           z3="9.98777"
                           zFract="0.4494946"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3257"
                           xFract="0.74949052"
                           y3="6.31721"
                           yFract="0.7484846"
                           z3="6.34969"
                           zFract="0.28576463"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10624"
                           xFract="0.2495545"
                           y3="6.29078"
                           yFract="0.74535308"
                           z3="6.19735"
                           zFract="0.27890864"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33715"
                           xFract="0.75084716"
                           y3="0.01398"
                           yFract="0.0016564"
                           z3="4.23725"
                           zFract="0.19069532"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34132"
                           xFract="0.75134123"
                           y3="4.22564"
                           yFract="0.50066825"
                           z3="4.18994"
                           zFract="0.18856616"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20371"
                           xFract="0.49806991"
                           y3="-0.03414"
                           yFract="-0.00404502"
                           z3="6.36562"
                           zFract="0.28648155"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.08358"
                           xFract="-0.00990284"
                           y3="6.3507"
                           yFract="0.75245261"
                           z3="8.4523"
                           zFract="0.38039154"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33706"
                           xFract="0.75083649"
                           y3="0.05186"
                           yFract="0.00614455"
                           z3="8.37255"
                           zFract="0.37680243"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07242"
                           xFract="0.24554739"
                           y3="0.0678"
                           yFract="0.00803318"
                           z3="8.44133"
                           zFract="0.37989784"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.30182"
                           xFract="0.50969431"
                           y3="6.28508"
                           yFract="0.74467773"
                           z3="8.4123"
                           zFract="0.37859136"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09889"
                           xFract="0.24868365"
                           y3="0.01621"
                           yFract="0.00192062"
                           z3="4.2505"
                           zFract="0.19129163"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25039"
                           xFract="0.50360071"
                           y3="6.3244"
                           yFract="0.74933649"
                           z3="4.24859"
                           zFract="0.19120567"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0244"
                           xFract="-0.002891"
                           y3="0.03699"
                           yFract="0.0043827"
                           z3="6.36937"
                           zFract="0.28665032"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37185"
                           xFract="0.75495853"
                           y3="4.18933"
                           yFract="0.49636611"
                           z3="8.64943"
                           zFract="0.38926328"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2592"
                           xFract="0.50464455"
                           y3="4.1815"
                           yFract="0.49543839"
                           z3="6.38466"
                           zFract="0.28733843"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33946"
                           xFract="0.75112085"
                           y3="2.17844"
                           yFract="0.258109"
                           z3="6.36107"
                           zFract="0.28627678"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00664"
                           xFract="-0.00078673"
                           y3="2.12285"
                           yFract="0.25152251"
                           z3="4.16592"
                           zFract="0.18748515"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05531"
                           xFract="-0.00655332"
                           y3="2.12054"
                           yFract="0.25124882"
                           z3="8.65281"
                           zFract="0.38941539"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2431"
                           xFract="0.50273697"
                           y3="2.11065"
                           yFract="0.25007701"
                           z3="4.24601"
                           zFract="0.19108956"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03381"
                           xFract="-0.00400592"
                           y3="6.34212"
                           yFract="0.75143602"
                           z3="4.25175"
                           zFract="0.19134788"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23387"
                           xFract="0.50164336"
                           y3="2.17027"
                           yFract="0.257141"
                           z3="8.4810"
                           zFract="0.38168317"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08157"
                           xFract="0.24663152"
                           y3="2.09929"
                           yFract="0.24873104"
                           z3="6.38277"
                           zFract="0.28725338"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09807"
                           xFract="0.24858649"
                           y3="4.18425"
                           yFract="0.49576422"
                           z3="4.22611"
                           zFract="0.19019397"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10935"
                           xFract="0.24992299"
                           y3="4.07179"
                           yFract="0.48243957"
                           z3="8.51634"
                           zFract="0.38327363"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.04856"
                           xFract="-0.00575355"
                           y3="4.16641"
                           yFract="0.49365047"
                           z3="6.40708"
                           zFract="0.28834743"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.06888"
                           xFract="0.00816114"
                           y3="2.05878"
                           yFract="0.24393128"
                           z3="6.17138"
                           zFract="0.27773987"/>
                     <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="2.20141"
                           xFract="0.26083057"
                           y3="-0.1161"
                           yFract="-0.01375592"
                           z3="6.37472"
                           zFract="0.28689109"/>
                     <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="-0.00186"
                           xFract="-0.00022038"
                           y3="-0.06573"
                           yFract="-0.00778791"
                           z3="4.10311"
                           zFract="0.18465842"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0414"
                           xFract="-0.00490521"
                           y3="-0.00691"
                           yFract="-0.00081872"
                           z3="8.57145"
                           zFract="0.38575383"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25362322"
                           y3="2.0720"
                           yFract="0.24549763"
                           z3="4.22972"
                           zFract="0.19035644"/>
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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="0.48991469"
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                           yFract="0.23244194"
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                           zFract="0.28589784"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a65" 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.36">
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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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                           xFract="0.2520237"
                           y3="6.33501"
                           yFract="0.7505936"
                           z3="9.99488"
                           zFract="0.44981458"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3246"
                           xFract="0.74936019"
                           y3="6.31767"
                           yFract="0.7485391"
                           z3="6.35105"
                           zFract="0.28582583"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10614"
                           xFract="0.24954265"
                           y3="6.29104"
                           yFract="0.74538389"
                           z3="6.19801"
                           zFract="0.27893834"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33711"
                           xFract="0.75084242"
                           y3="0.01421"
                           yFract="0.00168365"
                           z3="4.23836"
                           zFract="0.19074527"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34157"
                           xFract="0.75137085"
                           y3="4.22574"
                           yFract="0.50068009"
                           z3="4.1898"
                           zFract="0.18855986"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2033"
                           xFract="0.49802133"
                           y3="-0.03482"
                           yFract="-0.00412559"
                           z3="6.36694"
                           zFract="0.28654095"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.08197"
                           xFract="-0.00971209"
                           y3="6.34959"
                           yFract="0.75232109"
                           z3="8.4544"
                           zFract="0.38048605"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33723"
                           xFract="0.75085664"
                           y3="0.05131"
                           yFract="0.00607938"
                           z3="8.37409"
                           zFract="0.37687174"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07287"
                           xFract="0.24560071"
                           y3="0.06852"
                           yFract="0.00811848"
                           z3="8.4423"
                           zFract="0.37994149"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.30056"
                           xFract="0.50954502"
                           y3="6.28453"
                           yFract="0.74461256"
                           z3="8.41469"
                           zFract="0.37869892"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09874"
                           xFract="0.24866588"
                           y3="0.0159"
                           yFract="0.00188389"
                           z3="4.25155"
                           zFract="0.19133888"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2499"
                           xFract="0.50354265"
                           y3="6.32407"
                           yFract="0.74929739"
                           z3="4.24898"
                           zFract="0.19122322"/>
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                           id="a22"
                           x3="-0.02476"
                           xFract="-0.00293365"
                           y3="0.0369"
                           yFract="0.00437204"
                           z3="6.37015"
                           zFract="0.28668542"/>
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                           id="a23"
                           x3="6.37132"
                           xFract="0.75489573"
                           y3="4.18815"
                           yFract="0.4962263"
                           z3="8.65112"
                           zFract="0.38933933"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.25924"
                           xFract="0.50464929"
                           y3="4.18115"
                           yFract="0.49539692"
                           z3="6.38615"
                           zFract="0.28740549"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3392"
                           xFract="0.75109005"
                           y3="2.17805"
                           yFract="0.2580628"
                           z3="6.36034"
                           zFract="0.28624392"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00646"
                           xFract="-0.0007654"
                           y3="2.12218"
                           yFract="0.25144313"
                           z3="4.16574"
                           zFract="0.18747705"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.05543"
                           xFract="-0.00656754"
                           y3="2.12193"
                           yFract="0.25141351"
                           z3="8.65354"
                           zFract="0.38944824"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24296"
                           xFract="0.50272038"
                           y3="2.1103"
                           yFract="0.25003555"
                           z3="4.24612"
                           zFract="0.19109451"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03354"
                           xFract="-0.00397393"
                           y3="6.34157"
                           yFract="0.75137085"
                           z3="4.2526"
                           zFract="0.19138614"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23273"
                           xFract="0.50150829"
                           y3="2.17113"
                           yFract="0.25724289"
                           z3="8.48253"
                           zFract="0.38175203"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08177"
                           xFract="0.24665521"
                           y3="2.09991"
                           yFract="0.2488045"
                           z3="6.38471"
                           zFract="0.28734068"/>
                     <atom elementType="Zn"
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                           x3="2.09812"
                           xFract="0.24859242"
                           y3="4.18425"
                           yFract="0.49576422"
                           z3="4.22796"
                           zFract="0.19027723"/>
                     <atom elementType="Zn"
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                           x3="2.10912"
                           xFract="0.24989573"
                           y3="4.07326"
                           yFract="0.48261374"
                           z3="8.51872"
                           zFract="0.38338074"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0492"
                           xFract="-0.00582938"
                           y3="4.16582"
                           yFract="0.49358057"
                           z3="6.40829"
                           zFract="0.28840189"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
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                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
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                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12666"
                           xFract="0.25197393"
                           y3="6.33872"
                           yFract="0.75103318"
                           z3="10.00328"
                           zFract="0.45019262"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32309"
                           xFract="0.74918128"
                           y3="6.31822"
                           yFract="0.74860427"
                           z3="6.35278"
                           zFract="0.28590369"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10605"
                           xFract="0.24953199"
                           y3="6.29143"
                           yFract="0.74543009"
                           z3="6.19897"
                           zFract="0.27898155"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33707"
                           xFract="0.75083768"
                           y3="0.01434"
                           yFract="0.00169905"
                           z3="4.2398"
                           zFract="0.19081008"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34188"
                           xFract="0.75140758"
                           y3="4.2260"
                           yFract="0.5007109"
                           z3="4.18978"
                           zFract="0.18855896"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20265"
                           xFract="0.49794431"
                           y3="-0.03597"
                           yFract="-0.00426185"
                           z3="6.36885"
                           zFract="0.28662691"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.07985"
                           xFract="-0.0094609"
                           y3="6.34818"
                           yFract="0.75215403"
                           z3="8.45708"
                           zFract="0.38060666"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33736"
                           xFract="0.75087204"
                           y3="0.05056"
                           yFract="0.00599052"
                           z3="8.3762"
                           zFract="0.3769667"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07344"
                           xFract="0.24566825"
                           y3="0.06961"
                           yFract="0.00824763"
                           z3="8.4435"
                           zFract="0.3799955"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.29891"
                           xFract="0.50934953"
                           y3="6.28384"
                           yFract="0.74453081"
                           z3="8.4178"
                           zFract="0.37883888"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09852"
                           xFract="0.24863981"
                           y3="0.0157"
                           yFract="0.00186019"
                           z3="4.25295"
                           zFract="0.19140189"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24944"
                           xFract="0.50348815"
                           y3="6.32357"
                           yFract="0.74923815"
                           z3="4.24952"
                           zFract="0.19124752"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02524"
                           xFract="-0.00299052"
                           y3="0.03686"
                           yFract="0.0043673"
                           z3="6.37115"
                           zFract="0.28673042"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37062"
                           xFract="0.7548128"
                           y3="4.18646"
                           yFract="0.49602607"
                           z3="8.65355"
                           zFract="0.38944869"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.25933"
                           xFract="0.50465995"
                           y3="4.1807"
                           yFract="0.4953436"
                           z3="6.38811"
                           zFract="0.2874937"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33887"
                           xFract="0.75105095"
                           y3="2.17756"
                           yFract="0.25800474"
                           z3="6.35945"
                           zFract="0.28620387"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00612"
                           xFract="-0.00072512"
                           y3="2.12125"
                           yFract="0.25133294"
                           z3="4.16557"
                           zFract="0.1874694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05564"
                           xFract="-0.00659242"
                           y3="2.12382"
                           yFract="0.25163744"
                           z3="8.65464"
                           zFract="0.38949775"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24265"
                           xFract="0.50268365"
                           y3="2.10984"
                           yFract="0.24998104"
                           z3="4.24624"
                           zFract="0.19109991"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03328"
                           xFract="-0.00394313"
                           y3="6.34079"
                           yFract="0.75127844"
                           z3="4.2537"
                           zFract="0.19143564"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23126"
                           xFract="0.50133412"
                           y3="2.1722"
                           yFract="0.25736967"
                           z3="8.48463"
                           zFract="0.38184653"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08186"
                           xFract="0.24666588"
                           y3="2.10079"
                           yFract="0.24890877"
                           z3="6.38721"
                           zFract="0.2874532"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09813"
                           xFract="0.2485936"
                           y3="4.18418"
                           yFract="0.49575592"
                           z3="4.23038"
                           zFract="0.19038614"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10883"
                           xFract="0.24986137"
                           y3="4.07527"
                           yFract="0.4828519"
                           z3="8.52188"
                           zFract="0.38352295"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.05016"
                           xFract="-0.00594313"
                           y3="4.16489"
                           yFract="0.49347038"
                           z3="6.4099"
                           zFract="0.28847435"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.07103"
                           xFract="0.00841588"
                           y3="2.05781"
                           yFract="0.24381635"
                           z3="6.17192"
                           zFract="0.27776418"/>
                     <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="2.20063"
                           xFract="0.26073815"
                           y3="-0.11533"
                           yFract="-0.01366469"
                           z3="6.3759"
                           zFract="0.28694419"/>
                     <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="-0.00159"
                           xFract="-0.00018839"
                           y3="-0.0691"
                           yFract="-0.0081872"
                           z3="4.10345"
                           zFract="0.18467372"/>
                     <atom elementType="O"
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                           xFract="-0.00529147"
                           y3="-0.00326"
                           yFract="-0.00038626"
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                           zFract="0.38597705"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25349763"
                           y3="2.07422"
                           yFract="0.24576066"
                           z3="4.23071"
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                           xFract="0.25172986"
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                           yFract="0.24203673"
                           z3="8.56837"
                           zFract="0.38561521"/>
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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="0.48984834"
                           y3="1.96089"
                           yFract="0.23233294"
                           z3="6.35498"
                           zFract="0.2860027"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73516706"
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                           yFract="-0.00946327"
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                           zFract="0.28474212"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49927133"
                           y3="-0.04395"
                           yFract="-0.00520735"
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                           zFract="0.19435194"/>
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                           xFract="0.5013981"
                           y3="-0.05191"
                           yFract="-0.00615047"
                           z3="8.44633"
                           zFract="0.38012286"/>
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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="6.32268"
                           xFract="0.7491327"
                           y3="2.10717"
                           yFract="0.24966469"
                           z3="4.23317"
                           zFract="0.1905117"/>
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                           x3="6.29453"
                           xFract="0.74579739"
                           y3="2.13945"
                           yFract="0.25348934"
                           z3="8.45625"
                           zFract="0.38056931"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.06352"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.39">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.75201659"
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                           z3="0.0000"
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                     <bond atomRefs2="a41 a56" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.12553"
                           xFract="0.25184005"
                           y3="6.34644"
                           yFract="0.75194787"
                           z3="10.01357"
                           zFract="0.45065572"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32029"
                           xFract="0.74884953"
                           y3="6.31885"
                           yFract="0.74867891"
                           z3="6.35539"
                           zFract="0.28602115"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10607"
                           xFract="0.24953436"
                           y3="6.29225"
                           yFract="0.74552725"
                           z3="6.20095"
                           zFract="0.27907066"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33714"
                           xFract="0.75084597"
                           y3="0.01391"
                           yFract="0.0016481"
                           z3="4.24212"
                           zFract="0.19091449"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34235"
                           xFract="0.75146327"
                           y3="4.22702"
                           yFract="0.50083175"
                           z3="4.19039"
                           zFract="0.18858641"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20113"
                           xFract="0.49776422"
                           y3="-0.03897"
                           yFract="-0.0046173"
                           z3="6.37275"
                           zFract="0.28680243"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.07632"
                           xFract="-0.00904265"
                           y3="6.34595"
                           yFract="0.75188981"
                           z3="8.46135"
                           zFract="0.38079883"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33718"
                           xFract="0.75085071"
                           y3="0.04918"
                           yFract="0.00582701"
                           z3="8.3801"
                           zFract="0.37714221"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07426"
                           xFract="0.2457654"
                           y3="0.07203"
                           yFract="0.00853436"
                           z3="8.44525"
                           zFract="0.38007426"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.29608"
                           xFract="0.50901422"
                           y3="6.28286"
                           yFract="0.74441469"
                           z3="8.42293"
                           zFract="0.37906976"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09797"
                           xFract="0.24857464"
                           y3="0.01612"
                           yFract="0.00190995"
                           z3="4.25541"
                           zFract="0.1915126"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24941"
                           xFract="0.5034846"
                           y3="6.32245"
                           yFract="0.74910545"
                           z3="4.25047"
                           zFract="0.19129028"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02606"
                           xFract="-0.00308768"
                           y3="0.03708"
                           yFract="0.00439336"
                           z3="6.3728"
                           zFract="0.28680468"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.36939"
                           xFract="0.75466706"
                           y3="4.18306"
                           yFract="0.49562322"
                           z3="8.65848"
                           zFract="0.38967057"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.25967"
                           xFract="0.50470024"
                           y3="4.17994"
                           yFract="0.49525355"
                           z3="6.3915"
                           zFract="0.28764626"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33845"
                           xFract="0.75100118"
                           y3="2.17683"
                           yFract="0.25791825"
                           z3="6.35828"
                           zFract="0.28615122"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0051"
                           xFract="-0.00060427"
                           y3="2.1195"
                           yFract="0.25112559"
                           z3="4.1656"
                           zFract="0.18747075"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05618"
                           xFract="-0.0066564"
                           y3="2.12732"
                           yFract="0.25205213"
                           z3="8.65705"
                           zFract="0.38960621"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24158"
                           xFract="0.50255687"
                           y3="2.10909"
                           yFract="0.24989218"
                           z3="4.24632"
                           zFract="0.19110351"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03318"
                           xFract="-0.00393128"
                           y3="6.33922"
                           yFract="0.75109242"
                           z3="4.25554"
                           zFract="0.19151845"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22889"
                           xFract="0.50105332"
                           y3="2.17371"
                           yFract="0.25754858"
                           z3="8.48854"
                           zFract="0.3820225"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08132"
                           xFract="0.2466019"
                           y3="2.10251"
                           yFract="0.24911256"
                           z3="6.39119"
                           zFract="0.28763231"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09801"
                           xFract="0.24857938"
                           y3="4.18384"
                           yFract="0.49571564"
                           z3="4.23447"
                           zFract="0.19057021"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10836"
                           xFract="0.24980569"
                           y3="4.0790"
                           yFract="0.48329384"
                           z3="8.52734"
                           zFract="0.38376868"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.05221"
                           xFract="-0.00618602"
                           y3="4.16264"
                           yFract="0.49320379"
                           z3="6.41266"
                           zFract="0.28859856"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.07367"
                           xFract="0.00872867"
                           y3="2.05688"
                           yFract="0.24370616"
                           z3="6.17199"
                           zFract="0.27776733"/>
                     <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="2.19966"
                           xFract="0.26062322"
                           y3="-0.11447"
                           yFract="-0.0135628"
                           z3="6.37719"
                           zFract="0.28700225"/>
                     <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="-0.00139"
                           xFract="-0.00016469"
                           y3="-0.07239"
                           yFract="-0.00857701"
                           z3="4.10357"
                           zFract="0.18467912"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04777"
                           xFract="-0.00565995"
                           y3="0.00013"
                           yFract="0.0000154"
                           z3="8.5818"
                           zFract="0.38621962"/>
                     <atom elementType="O"
                           id="a49"
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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="2.13854"
                           xFract="0.25338152"
                           y3="2.07596"
                           yFract="0.24596682"
                           z3="4.23148"
                           zFract="0.19043564"/>
                     <atom elementType="O"
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                           x3="2.12345"
                           xFract="0.2515936"
                           y3="2.04482"
                           yFract="0.24227725"
                           z3="8.5694"
                           zFract="0.38566157"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12496"
                           xFract="0.25177251"
                           y3="6.34907"
                           yFract="0.75225948"
                           z3="10.01594"
                           zFract="0.45076238"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32076"
                           xFract="0.74890521"
                           y3="6.31854"
                           yFract="0.74864218"
                           z3="6.35548"
                           zFract="0.2860252"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10576"
                           xFract="0.24949763"
                           y3="6.29222"
                           yFract="0.7455237"
                           z3="6.20113"
                           zFract="0.27907876"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33735"
                           xFract="0.75087085"
                           y3="0.0125"
                           yFract="0.00148104"
                           z3="4.24174"
                           zFract="0.19089739"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34188"
                           xFract="0.75140758"
                           y3="4.22808"
                           yFract="0.50095735"
                           z3="4.19262"
                           zFract="0.18868677"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20099"
                           xFract="0.49774763"
                           y3="-0.0389"
                           yFract="-0.004609"
                           z3="6.37387"
                           zFract="0.28685284"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.07704"
                           xFract="-0.00912796"
                           y3="6.34715"
                           yFract="0.75203199"
                           z3="8.4612"
                           zFract="0.38079208"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33614"
                           xFract="0.75072749"
                           y3="0.04885"
                           yFract="0.00578791"
                           z3="8.38108"
                           zFract="0.37718632"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07322"
                           xFract="0.24564218"
                           y3="0.07323"
                           yFract="0.00867654"
                           z3="8.44549"
                           zFract="0.38008506"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.29699"
                           xFract="0.50912204"
                           y3="6.28308"
                           yFract="0.74444076"
                           z3="8.42335"
                           zFract="0.37908866"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09772"
                           xFract="0.24854502"
                           y3="0.0177"
                           yFract="0.00209716"
                           z3="4.25544"
                           zFract="0.19151395"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25053"
                           xFract="0.5036173"
                           y3="6.32209"
                           yFract="0.7490628"
                           z3="4.25055"
                           zFract="0.19129388"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02618"
                           xFract="-0.0031019"
                           y3="0.03752"
                           yFract="0.0044455"
                           z3="6.37337"
                           zFract="0.28683033"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.36913"
                           xFract="0.75463626"
                           y3="4.18217"
                           yFract="0.49551777"
                           z3="8.66055"
                           zFract="0.38976373"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2597"
                           xFract="0.50470379"
                           y3="4.17968"
                           yFract="0.49522275"
                           z3="6.39171"
                           zFract="0.28765572"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33844"
                           xFract="0.7510"
                           y3="2.17677"
                           yFract="0.25791114"
                           z3="6.35954"
                           zFract="0.28620792"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00427"
                           xFract="-0.00050592"
                           y3="2.11925"
                           yFract="0.25109597"
                           z3="4.16639"
                           zFract="0.1875063"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05674"
                           xFract="-0.00672275"
                           y3="2.12735"
                           yFract="0.25205569"
                           z3="8.65862"
                           zFract="0.38967687"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24031"
                           xFract="0.5024064"
                           y3="2.10905"
                           yFract="0.24988744"
                           z3="4.24666"
                           zFract="0.19111881"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03383"
                           xFract="-0.00400829"
                           y3="6.33902"
                           yFract="0.75106872"
                           z3="4.25561"
                           zFract="0.1915216"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22939"
                           xFract="0.50111256"
                           y3="2.17274"
                           yFract="0.25743365"
                           z3="8.48914"
                           zFract="0.3820495"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08074"
                           xFract="0.24653318"
                           y3="2.10332"
                           yFract="0.24920853"
                           z3="6.39067"
                           zFract="0.28760891"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09763"
                           xFract="0.24853436"
                           y3="4.18366"
                           yFract="0.49569431"
                           z3="4.23407"
                           zFract="0.19055221"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10912"
                           xFract="0.24989573"
                           y3="4.07937"
                           yFract="0.48333768"
                           z3="8.52789"
                           zFract="0.38379343"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.05327"
                           xFract="-0.00631161"
                           y3="4.16135"
                           yFract="0.49305095"
                           z3="6.41264"
                           zFract="0.28859766"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.07401"
                           xFract="0.00876896"
                           y3="2.05686"
                           yFract="0.24370379"
                           z3="6.17099"
                           zFract="0.27772232"/>
                     <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="2.1991"
                           xFract="0.26055687"
                           y3="-0.11471"
                           yFract="-0.01359123"
                           z3="6.37827"
                           zFract="0.28705086"/>
                     <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="-0.00179"
                           xFract="-0.00021209"
                           y3="-0.07211"
                           yFract="-0.00854384"
                           z3="4.10318"
                           zFract="0.18466157"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04689"
                           xFract="-0.00555569"
                           y3="-0.0002"
                           yFract="-0.0000237"
                           z3="8.58303"
                           zFract="0.38627498"/>
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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="0.25337441"
                           y3="2.07454"
                           yFract="0.24579858"
                           z3="4.2311"
                           zFract="0.19041854"/>
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                           xFract="0.25162322"
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                           yFract="0.24232464"
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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="0.48978673"
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                           yFract="0.232141"
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                           zFract="0.28618227"/>
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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.44">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.2516718"
                           y3="6.3530"
                           yFract="0.75272512"
                           z3="10.0195"
                           zFract="0.45092259"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32145"
                           xFract="0.74898697"
                           y3="6.31808"
                           yFract="0.74858768"
                           z3="6.35563"
                           zFract="0.28603195"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10528"
                           xFract="0.24944076"
                           y3="6.29218"
                           yFract="0.74551896"
                           z3="6.2014"
                           zFract="0.27909091"/>
                     <atom elementType="Ni"
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                           x3="6.33767"
                           xFract="0.75090877"
                           y3="0.01038"
                           yFract="0.00122986"
                           z3="4.24116"
                           zFract="0.19087129"/>
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                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34118"
                           xFract="0.75132464"
                           y3="4.22967"
                           yFract="0.50114573"
                           z3="4.19596"
                           zFract="0.18883708"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20079"
                           xFract="0.49772393"
                           y3="-0.0388"
                           yFract="-0.00459716"
                           z3="6.37556"
                           zFract="0.28692889"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.07812"
                           xFract="-0.00925592"
                           y3="6.34894"
                           yFract="0.75224408"
                           z3="8.46099"
                           zFract="0.38078263"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33458"
                           xFract="0.75054265"
                           y3="0.04837"
                           yFract="0.00573104"
                           z3="8.38254"
                           zFract="0.37725203"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.07167"
                           xFract="0.24545853"
                           y3="0.07503"
                           yFract="0.00888981"
                           z3="8.44583"
                           zFract="0.38010036"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.29834"
                           xFract="0.50928199"
                           y3="6.28341"
                           yFract="0.74447986"
                           z3="8.42397"
                           zFract="0.37911656"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09734"
                           xFract="0.2485"
                           y3="0.02009"
                           yFract="0.00238033"
                           z3="4.25548"
                           zFract="0.19151575"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2522"
                           xFract="0.50381517"
                           y3="6.32154"
                           yFract="0.74899763"
                           z3="4.25068"
                           zFract="0.19129973"/>
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                           id="a22"
                           x3="-0.02636"
                           xFract="-0.00312322"
                           y3="0.03817"
                           yFract="0.00452251"
                           z3="6.37422"
                           zFract="0.28686859"/>
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                           id="a23"
                           x3="6.36874"
                           xFract="0.75459005"
                           y3="4.18082"
                           yFract="0.49535782"
                           z3="8.66367"
                           zFract="0.38990414"/>
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                           id="a24"
                           x3="4.25976"
                           xFract="0.5047109"
                           y3="4.17928"
                           yFract="0.49517536"
                           z3="6.39202"
                           zFract="0.28766967"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33842"
                           xFract="0.75099763"
                           y3="2.17668"
                           yFract="0.25790047"
                           z3="6.36142"
                           zFract="0.28629253"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00302"
                           xFract="-0.00035782"
                           y3="2.11888"
                           yFract="0.25105213"
                           z3="4.16758"
                           zFract="0.18755986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.05758"
                           xFract="-0.00682227"
                           y3="2.1274"
                           yFract="0.25206161"
                           z3="8.66097"
                           zFract="0.38978263"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2384"
                           xFract="0.50218009"
                           y3="2.10899"
                           yFract="0.24988033"
                           z3="4.24716"
                           zFract="0.19114131"/>
                     <atom elementType="Zn"
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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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                           id="a34"
                           x3="-0.03479"
                           xFract="-0.00412204"
                           y3="6.3387"
                           yFract="0.75103081"
                           z3="4.25572"
                           zFract="0.19152655"/>
                     <atom elementType="Zn"
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                           x3="4.23014"
                           xFract="0.50120142"
                           y3="2.17129"
                           yFract="0.25726185"
                           z3="8.49005"
                           zFract="0.38209046"/>
                     <atom elementType="Zn"
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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="2.07986"
                           xFract="0.24642891"
                           y3="2.10453"
                           yFract="0.2493519"
                           z3="6.3899"
                           zFract="0.28757426"/>
                     <atom elementType="Zn"
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                           x3="2.09707"
                           xFract="0.24846801"
                           y3="4.1834"
                           yFract="0.49566351"
                           z3="4.23346"
                           zFract="0.19052475"/>
                     <atom elementType="Zn"
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                           x3="2.11027"
                           xFract="0.25003199"
                           y3="4.07993"
                           yFract="0.48340403"
                           z3="8.5287"
                           zFract="0.38382988"/>
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                           xFract="-0.00650118"
                           y3="4.15942"
                           yFract="0.49282227"
                           z3="6.41262"
                           zFract="0.28859676"/>
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                           id="a41"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a19 a45" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a19 a47" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a81" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a59" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a56" 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">0.002 0.009 0.008 0.011 0.004 0.001 0.005 0.002 0.007 0.002 0.000 0.000 0.001 0.001 -0.000 -0.001 0.001 0.002 0.002 0.002 -0.000 0.003 -0.000 0.002 0.007 0.010 0.003 0.001 -0.002 -0.003 0.006 -0.000 -0.001 -0.002 0.001 0.007 0.002 0.005 0.002 0.001 0.007 0.003 0.002 0.008 0.006 0.005 0.008 0.001 0.004 0.002 0.001 0.002 0.003 0.011 0.009 0.005 0.008 0.003 0.000 0.010 0.002 0.006 0.009 0.002 0.004 -0.001 0.005 0.006 0.007 0.006 0.001 0.012 0.011 0.010 0.006 0.003 0.007 -0.000 0.008 0.018 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.009 0.006 0.022 0.006 0.001 0.006 -0.004 0.006 -0.005 -0.002 0.001 0.001 0.002 -0.000 -0.000 0.002 0.002 0.004 0.004 0.001 0.003 0.001 0.003 0.006 0.009 0.003 -0.003 0.004 0.000 0.005 0.003 -0.001 -0.001 0.003 0.007 0.005 0.006 0.002 -0.003 0.009 0.082 0.050 0.095 0.049 0.069 0.060 0.013 0.018 0.049 0.031 0.019 0.009 0.112 0.063 0.051 0.043 0.057 -0.018 0.109 -0.000 0.056 0.078 0.003 0.033 -0.024 0.035 0.050 0.084 0.107 0.007 0.153 0.101 0.098 0.046 0.037 0.049 0.006 0.120 0.170 0.080</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.489 1.280 1.431 1.550 1.515 1.525 0.757 1.342 0.832 0.632 0.001 0.000 0.001 0.000 0.000 0.001 0.000 0.002 0.002 0.000 -0.260 0.267 -0.222 -0.288 -0.283 -0.349 0.501 -0.019 0.347 -0.201 0.011 0.001 0.005 0.004 0.006 0.006 0.008 0.003 -0.009 0.010 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">0.002 1.506 1.294 1.464 1.561 1.517 1.536 0.755 1.355 0.829 0.631 0.002 0.003 0.004 -0.000 -0.001 0.003 0.003 0.008 0.008 0.001 -0.253 0.267 -0.217 -0.275 -0.264 -0.344 0.500 -0.018 0.345 -0.190 0.013 -0.001 0.003 0.008 0.020 0.013 0.018 0.008 -0.011 0.026 0.085 0.052 0.103 0.055 0.074 0.067 0.013 0.022 0.051 0.032 0.021 0.012 0.123 0.072 0.056 0.052 0.060 -0.017 0.119 0.002 0.062 0.086 0.005 0.036 -0.026 0.040 0.056 0.092 0.113 0.008 0.166 0.113 0.108 0.052 0.040 0.056 0.006 0.129 0.188 0.085</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.326</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.373</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.897</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.596</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.99856092</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.99005896</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.99430994</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.8023</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4091029E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="2.12388"
                        xFract="0.25164455"
                        y3="6.35395"
                        yFract="0.75283768"
                        z3="10.02221"
                        zFract="0.45104455"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.32176"
                        xFract="0.7490237"
                        y3="6.31795"
                        yFract="0.74857227"
                        z3="6.35579"
                        zFract="0.28603915"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.10509"
                        xFract="0.24941825"
                        y3="6.29222"
                        yFract="0.7455237"
                        z3="6.20137"
                        zFract="0.27908956"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.33767"
                        xFract="0.75090877"
                        y3="0.01005"
                        yFract="0.00119076"
                        z3="4.24099"
                        zFract="0.19086364"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.34092"
                        xFract="0.75129384"
                        y3="4.22984"
                        yFract="0.50116588"
                        z3="4.19654"
                        zFract="0.18886319"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.20069"
                        xFract="0.49771209"
                        y3="-0.03875"
                        yFract="-0.00459123"
                        z3="6.37583"
                        zFract="0.28694104"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="-0.07839"
                        xFract="-0.00928791"
                        y3="6.34945"
                        yFract="0.7523045"
                        z3="8.46125"
                        zFract="0.38079433"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.33432"
                        xFract="0.75051185"
                        y3="0.04826"
                        yFract="0.00571801"
                        z3="8.38291"
                        zFract="0.37726868"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.0711"
                        xFract="0.245391"
                        y3="0.07527"
                        yFract="0.00891825"
                        z3="8.44614"
                        zFract="0.38011431"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.29873"
                        xFract="0.5093282"
                        y3="6.28342"
                        yFract="0.74448104"
                        z3="8.42423"
                        zFract="0.37912826"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.09729"
                        xFract="0.24849408"
                        y3="0.02037"
                        yFract="0.00241351"
                        z3="4.25546"
                        zFract="0.19151485"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="4.25235"
                        xFract="0.50383294"
                        y3="6.32154"
                        yFract="0.74899763"
                        z3="4.25078"
                        zFract="0.19130423"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-0.02644"
                        xFract="-0.0031327"
                        y3="0.0383"
                        yFract="0.00453791"
                        z3="6.37456"
                        zFract="0.28688389"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.36873"
                        xFract="0.75458886"
                        y3="4.18062"
                        yFract="0.49533412"
                        z3="8.6647"
                        zFract="0.3899505"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.25978"
                        xFract="0.50471327"
                        y3="4.17919"
                        yFract="0.49516469"
                        z3="6.39215"
                        zFract="0.28767552"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.33838"
                        xFract="0.75099289"
                        y3="2.17662"
                        yFract="0.25789336"
                        z3="6.36196"
                        zFract="0.28631683"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-0.00285"
                        xFract="-0.00033768"
                        y3="2.1188"
                        yFract="0.25104265"
                        z3="4.16766"
                        zFract="0.18756346"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-0.05771"
                        xFract="-0.00683768"
                        y3="2.1274"
                        yFract="0.25206161"
                        z3="8.66184"
                        zFract="0.38982178"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.23824"
                        xFract="0.50216114"
                        y3="2.10895"
                        yFract="0.24987559"
                        z3="4.24738"
                        zFract="0.19115122"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="-0.0350"
                        xFract="-0.00414692"
                        y3="6.33866"
                        yFract="0.75102607"
                        z3="4.2558"
                        zFract="0.19153015"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="4.2302"
                        xFract="0.50120853"
                        y3="2.17091"
                        yFract="0.25721682"
                        z3="8.49032"
                        zFract="0.38210261"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.07978"
                        xFract="0.24641943"
                        y3="2.10493"
                        yFract="0.24939929"
                        z3="6.38979"
                        zFract="0.28756931"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="2.09691"
                        xFract="0.24844905"
                        y3="4.18346"
                        yFract="0.49567062"
                        z3="4.23323"
                        zFract="0.1905144"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="2.11047"
                        xFract="0.25005569"
                        y3="4.0801"
                        yFract="0.48342417"
                        z3="8.52905"
                        zFract="0.38384563"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="-0.05524"
                        xFract="-0.00654502"
                        y3="4.15894"
                        yFract="0.4927654"
                        z3="6.41293"
                        zFract="0.28861071"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a42"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a43"
                        x3="0.07459"
                        xFract="0.00883768"
                        y3="2.05681"
                        yFract="0.24369787"
                        z3="6.16911"
                        zFract="0.27763771"/>
                  <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="2.1980"
                        xFract="0.26042654"
                        y3="-0.11517"
                        yFract="-0.01364573"
                        z3="6.3804"
                        zFract="0.28714671"/>
                  <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="-0.00261"
                        xFract="-0.00030924"
                        y3="-0.07168"
                        yFract="-0.00849289"
                        z3="4.1024"
                        zFract="0.18462646"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-0.04542"
                        xFract="-0.00538152"
                        y3="-0.00076"
                        yFract="-0.00009005"
                        z3="8.58533"
                        zFract="0.38637849"/>
                  <atom elementType="O"
                        id="a49"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
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</module>
