<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
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                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a5"
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                        zFract="0.37981999"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.2500"
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                        id="a14"
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                        id="a20"
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                        y3="6.3300"
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                        xFract="0.5000"
                        y3="6.3300"
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                        zFract="0.37981999"/>
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                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.5000"
                        y3="2.1100"
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                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                  <bond atomRefs2="a38 a42" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:idipol">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="9.4395"
                           zFract="0.42481998"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a27"
                           x3="0.0000"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
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                           yFract="0.2500"
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                           x3="2.1100"
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                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.22993"
                           xFract="0.50117654"
                           y3="0.00541"
                           yFract="0.000641"
                           z3="9.45508"
                           zFract="0.42552115"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22833"
                           xFract="0.50098697"
                           y3="4.21508"
                           yFract="0.49941706"
                           z3="6.33507"
                           zFract="0.28510666"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0130"
                           xFract="-0.00154028"
                           y3="2.11834"
                           yFract="0.25098815"
                           z3="8.43581"
                           zFract="0.37964941"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09672"
                           xFract="0.24842654"
                           y3="4.22528"
                           yFract="0.50062559"
                           z3="8.42047"
                           zFract="0.37895905"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.4143"
                           xFract="0.75998815"
                           y3="-0.00049"
                           yFract="-0.00005806"
                           z3="8.41719"
                           zFract="0.37881143"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10971"
                           xFract="0.24996564"
                           y3="2.1153"
                           yFract="0.25062796"
                           z3="6.33099"
                           zFract="0.28492304"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01368"
                           xFract="-0.00162085"
                           y3="-0.0063"
                           yFract="-0.00074645"
                           z3="6.33524"
                           zFract="0.28511431"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10949"
                           xFract="0.24993957"
                           y3="4.20777"
                           yFract="0.49855095"
                           z3="4.21322"
                           zFract="0.18961386"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09182"
                           xFract="0.24784597"
                           y3="6.32933"
                           yFract="0.74992062"
                           z3="6.32754"
                           zFract="0.28476778"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33047"
                           xFract="0.75005569"
                           y3="4.21988"
                           yFract="0.49998578"
                           z3="4.23169"
                           zFract="0.19044509"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2343"
                           xFract="0.50169431"
                           y3="6.34328"
                           yFract="0.75157346"
                           z3="4.22809"
                           zFract="0.19028308"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.23566"
                           xFract="0.50185545"
                           y3="6.24259"
                           yFract="0.73964336"
                           z3="8.38775"
                           zFract="0.3774865"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32718"
                           xFract="0.74966588"
                           y3="2.11609"
                           yFract="0.25072156"
                           z3="6.33594"
                           zFract="0.28514581"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33838"
                           xFract="0.75099289"
                           y3="4.22037"
                           yFract="0.50004384"
                           z3="8.47793"
                           zFract="0.381545"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00999"
                           xFract="-0.00118365"
                           y3="6.32229"
                           yFract="0.74908649"
                           z3="8.47759"
                           zFract="0.3815297"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.01051"
                           xFract="-0.00124526"
                           y3="4.22531"
                           yFract="0.50062915"
                           z3="6.34682"
                           zFract="0.28563546"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00955"
                           xFract="-0.00113152"
                           y3="6.32977"
                           yFract="0.74997275"
                           z3="4.22217"
                           zFract="0.19001665"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22462"
                           xFract="0.50054739"
                           y3="2.1017"
                           yFract="0.24901659"
                           z3="4.2081"
                           zFract="0.18938344"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23244"
                           xFract="0.50147393"
                           y3="0.00384"
                           yFract="0.00045498"
                           z3="6.25878"
                           zFract="0.28167327"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32059"
                           xFract="0.74888507"
                           y3="-0.0020"
                           yFract="-0.00023697"
                           z3="4.22039"
                           zFract="0.18993654"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34263"
                           xFract="0.75149645"
                           y3="6.32375"
                           yFract="0.74925948"
                           z3="6.33566"
                           zFract="0.28513321"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2340"
                           xFract="0.50165877"
                           y3="2.20879"
                           yFract="0.26170498"
                           z3="8.4099"
                           zFract="0.37848335"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00472"
                           xFract="-0.00055924"
                           y3="2.10706"
                           yFract="0.24965166"
                           z3="4.2120"
                           zFract="0.18955896"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11766"
                           xFract="0.25090758"
                           y3="0.00527"
                           yFract="0.00062441"
                           z3="4.20803"
                           zFract="0.18938029"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.00948"
                           xFract="0.23809005"
                           y3="-0.00246"
                           yFract="-0.00029147"
                           z3="8.41271"
                           zFract="0.37860981"/>
                     <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="0.03131"
                           xFract="0.00370972"
                           y3="2.0705"
                           yFract="0.24531991"
                           z3="6.35078"
                           zFract="0.28581368"/>
                     <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="2.0936"
                           xFract="0.24805687"
                           y3="0.00368"
                           yFract="0.00043602"
                           z3="6.34983"
                           zFract="0.28577093"/>
                     <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="0.00525"
                           xFract="0.00062204"
                           y3="0.00632"
                           yFract="0.00074882"
                           z3="4.25506"
                           zFract="0.19149685"/>
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                           id="a48"
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                           xFract="-0.00181398"
                           y3="0.02528"
                           yFract="0.00299526"
                           z3="8.42375"
                           zFract="0.37910666"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24953436"
                           y3="2.12884"
                           yFract="0.25223223"
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                           zFract="0.19056211"/>
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                           xFract="0.25012441"
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                           yFract="0.24957227"
                           z3="8.4431"
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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="0.49655687"
                           y3="2.12338"
                           yFract="0.25158531"
                           z3="6.34899"
                           zFract="0.28573312"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75217299"
                           y3="-0.00394"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49928081"
                           y3="-0.0197"
                           yFract="-0.00233412"
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                           xFract="0.50074289"
                           y3="-0.02731"
                           yFract="-0.00323578"
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                           zFract="0.3855117"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75079739"
                           y3="2.12832"
                           yFract="0.25217062"
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                           xFract="0.75039455"
                           y3="2.08432"
                           yFract="0.24695735"
                           z3="8.44836"
                           zFract="0.38021422"/>
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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="0.02299"
                           xFract="0.00272393"
                           y3="6.36792"
                           yFract="0.75449289"
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                           zFract="0.28322232"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a41 a58" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.23614"
                           xFract="0.50191232"
                           y3="0.01183"
                           yFract="0.00140166"
                           z3="9.54552"
                           zFract="0.42959136"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23193"
                           xFract="0.50141351"
                           y3="4.21331"
                           yFract="0.49920735"
                           z3="6.33498"
                           zFract="0.28510261"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02015"
                           xFract="-0.00238744"
                           y3="2.12546"
                           yFract="0.25183175"
                           z3="8.43369"
                           zFract="0.37955401"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08663"
                           xFract="0.24723104"
                           y3="4.22914"
                           yFract="0.50108294"
                           z3="8.40909"
                           zFract="0.37844689"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.45728"
                           xFract="0.76508057"
                           y3="-0.00127"
                           yFract="-0.00015047"
                           z3="8.40481"
                           zFract="0.37825428"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10885"
                           xFract="0.24986374"
                           y3="2.11793"
                           yFract="0.25093957"
                           z3="6.3336"
                           zFract="0.2850405"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01991"
                           xFract="-0.002359"
                           y3="-0.00905"
                           yFract="-0.00107227"
                           z3="6.33623"
                           zFract="0.28515887"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11022"
                           xFract="0.25002607"
                           y3="4.2016"
                           yFract="0.49781991"
                           z3="4.21031"
                           zFract="0.1894829"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08174"
                           xFract="0.24665166"
                           y3="6.32928"
                           yFract="0.74991469"
                           z3="6.32721"
                           zFract="0.28475293"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33007"
                           xFract="0.75000829"
                           y3="4.21974"
                           yFract="0.49996919"
                           z3="4.23625"
                           zFract="0.19065032"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24186"
                           xFract="0.50259005"
                           y3="6.34934"
                           yFract="0.75229147"
                           z3="4.23399"
                           zFract="0.1905486"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24374"
                           xFract="0.5028128"
                           y3="6.19747"
                           yFract="0.73429739"
                           z3="8.35744"
                           zFract="0.37612241"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32574"
                           xFract="0.74949526"
                           y3="2.12034"
                           yFract="0.25122512"
                           z3="6.33933"
                           zFract="0.28529838"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34574"
                           xFract="0.75186493"
                           y3="4.22107"
                           yFract="0.50012678"
                           z3="8.50134"
                           zFract="0.38259856"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01564"
                           xFract="-0.00185308"
                           y3="6.31535"
                           yFract="0.74826422"
                           z3="8.50152"
                           zFract="0.38260666"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.01673"
                           xFract="-0.00198223"
                           y3="4.22798"
                           yFract="0.5009455"
                           z3="6.35606"
                           zFract="0.28605131"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01429"
                           xFract="-0.00169313"
                           y3="6.32959"
                           yFract="0.74995142"
                           z3="4.22203"
                           zFract="0.19001035"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22793"
                           xFract="0.50093957"
                           y3="2.09843"
                           yFract="0.24862915"
                           z3="4.20135"
                           zFract="0.18907966"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23967"
                           xFract="0.50233057"
                           y3="0.00685"
                           yFract="0.00081161"
                           z3="6.22116"
                           zFract="0.2799802"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31577"
                           xFract="0.74831398"
                           y3="-0.00302"
                           yFract="-0.00035782"
                           z3="4.2205"
                           zFract="0.18994149"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35042"
                           xFract="0.75241943"
                           y3="6.31908"
                           yFract="0.74870616"
                           z3="6.34014"
                           zFract="0.28533483"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24166"
                           xFract="0.50256635"
                           y3="2.26071"
                           yFract="0.26785664"
                           z3="8.39292"
                           zFract="0.37771917"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00783"
                           xFract="-0.00092773"
                           y3="2.10537"
                           yFract="0.24945142"
                           z3="4.20812"
                           zFract="0.18938434"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12113"
                           xFract="0.25131872"
                           y3="0.00749"
                           yFract="0.00088744"
                           z3="4.20199"
                           zFract="0.18910846"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.95739"
                           xFract="0.23191825"
                           y3="-0.00455"
                           yFract="-0.0005391"
                           z3="8.39743"
                           zFract="0.37792214"/>
                     <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="0.05143"
                           xFract="0.0060936"
                           y3="2.04476"
                           yFract="0.24227014"
                           z3="6.36368"
                           zFract="0.28639424"/>
                     <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="2.08476"
                           xFract="0.24700948"
                           y3="0.00619"
                           yFract="0.00073341"
                           z3="6.35912"
                           zFract="0.28618902"/>
                     <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="0.00887"
                           xFract="0.00105095"
                           y3="0.01047"
                           yFract="0.00124052"
                           z3="4.27823"
                           zFract="0.1925396"/>
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                           id="a48"
                           x3="-0.02666"
                           xFract="-0.00315877"
                           y3="0.04121"
                           yFract="0.0048827"
                           z3="8.41435"
                           zFract="0.37868362"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24933531"
                           y3="2.13929"
                           yFract="0.25347038"
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                           yFract="0.24942536"
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                           zFract="0.38005536"/>
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                           xFract="0.5000"
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                           y3="2.13022"
                           yFract="0.25239573"
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50202133"
                           y3="0.01246"
                           yFract="0.0014763"
                           z3="9.55369"
                           zFract="0.42995905"/>
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                           xFract="0.50131398"
                           y3="4.21419"
                           yFract="0.49931161"
                           z3="6.33197"
                           zFract="0.28496715"/>
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                           xFract="-0.00241469"
                           y3="2.12811"
                           yFract="0.25214573"
                           z3="8.43361"
                           zFract="0.37955041"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="2.08371"
                           xFract="0.24688507"
                           y3="4.23033"
                           yFract="0.50122393"
                           z3="8.40801"
                           zFract="0.37839829"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.45501"
                           xFract="0.76481161"
                           y3="-0.00195"
                           yFract="-0.00023104"
                           z3="8.40497"
                           zFract="0.37826148"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10822"
                           xFract="0.2497891"
                           y3="2.1176"
                           yFract="0.25090047"
                           z3="6.33573"
                           zFract="0.28513636"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01863"
                           xFract="-0.00220735"
                           y3="-0.00834"
                           yFract="-0.00098815"
                           z3="6.33432"
                           zFract="0.28507291"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11119"
                           xFract="0.250141"
                           y3="4.20191"
                           yFract="0.49785664"
                           z3="4.21092"
                           zFract="0.18951035"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08137"
                           xFract="0.24660782"
                           y3="6.32962"
                           yFract="0.74995498"
                           z3="6.32807"
                           zFract="0.28479163"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32948"
                           xFract="0.74993839"
                           y3="4.21972"
                           yFract="0.49996682"
                           z3="4.23407"
                           zFract="0.19055221"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24182"
                           xFract="0.50258531"
                           y3="6.34839"
                           yFract="0.75217891"
                           z3="4.23554"
                           zFract="0.19061836"/>
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                           id="a21"
                           x3="4.24369"
                           xFract="0.50280687"
                           y3="6.19884"
                           yFract="0.73445972"
                           z3="8.35503"
                           zFract="0.37601395"/>
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                           id="a22"
                           x3="6.32574"
                           xFract="0.74949526"
                           y3="2.12147"
                           yFract="0.251359"
                           z3="6.33952"
                           zFract="0.28530693"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.34879"
                           xFract="0.7522263"
                           y3="4.22158"
                           yFract="0.5001872"
                           z3="8.50525"
                           zFract="0.38277453"/>
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                           id="a26"
                           x3="-0.01615"
                           xFract="-0.00191351"
                           y3="6.31231"
                           yFract="0.74790403"
                           z3="8.50605"
                           zFract="0.38281053"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.01768"
                           xFract="-0.00209479"
                           y3="4.22797"
                           yFract="0.50094431"
                           z3="6.3563"
                           zFract="0.28606211"/>
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                           id="a28"
                           x3="-0.01414"
                           xFract="-0.00167536"
                           y3="6.32952"
                           yFract="0.74994313"
                           z3="4.22049"
                           zFract="0.18994104"/>
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                           id="a29"
                           x3="4.22886"
                           xFract="0.50104976"
                           y3="2.0994"
                           yFract="0.24874408"
                           z3="4.20069"
                           zFract="0.18904995"/>
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                           id="a30"
                           x3="4.24057"
                           xFract="0.5024372"
                           y3="0.00784"
                           yFract="0.00092891"
                           z3="6.21919"
                           zFract="0.27989154"/>
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                           x3="6.31584"
                           xFract="0.74832227"
                           y3="-0.00306"
                           yFract="-0.00036256"
                           z3="4.22028"
                           zFract="0.18993159"/>
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                           id="a32"
                           x3="6.35177"
                           xFract="0.75257938"
                           y3="6.3177"
                           yFract="0.74854265"
                           z3="6.34151"
                           zFract="0.28539649"/>
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                           id="a33"
                           x3="4.24222"
                           xFract="0.5026327"
                           y3="2.26097"
                           yFract="0.26788744"
                           z3="8.39197"
                           zFract="0.37767642"/>
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                           xFract="-0.0010"
                           y3="2.10522"
                           yFract="0.24943365"
                           z3="4.20831"
                           zFract="0.18939289"/>
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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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                           xFract="0.25125355"
                           y3="0.00699"
                           yFract="0.0008282"
                           z3="4.20212"
                           zFract="0.18911431"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="1.95772"
                           xFract="0.23195735"
                           y3="-0.0055"
                           yFract="-0.00065166"
                           z3="8.39667"
                           zFract="0.37788794"/>
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                           x3="0.0000"
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                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a34 a47" order="S"/>
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                     <bond atomRefs2="a35 a69" order="S"/>
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                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" 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="4.2453"
                           xFract="0.50299763"
                           y3="0.01813"
                           yFract="0.0021481"
                           z3="9.62723"
                           zFract="0.43326868"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22352"
                           xFract="0.50041706"
                           y3="4.22218"
                           yFract="0.50025829"
                           z3="6.30486"
                           zFract="0.28374707"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02244"
                           xFract="-0.00265877"
                           y3="2.1519"
                           yFract="0.25496445"
                           z3="8.43285"
                           zFract="0.3795162"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.05746"
                           xFract="0.24377488"
                           y3="4.24101"
                           yFract="0.50248934"
                           z3="8.39828"
                           zFract="0.3779604"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.43465"
                           xFract="0.76239929"
                           y3="-0.00806"
                           yFract="-0.00095498"
                           z3="8.40643"
                           zFract="0.37832718"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10255"
                           xFract="0.2491173"
                           y3="2.11463"
                           yFract="0.25054858"
                           z3="6.35495"
                           zFract="0.28600135"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00715"
                           xFract="-0.00084716"
                           y3="-0.00195"
                           yFract="-0.00023104"
                           z3="6.31712"
                           zFract="0.28429883"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11998"
                           xFract="0.25118246"
                           y3="4.20466"
                           yFract="0.49818246"
                           z3="4.21639"
                           zFract="0.18975653"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.07798"
                           xFract="0.24620616"
                           y3="6.3327"
                           yFract="0.75031991"
                           z3="6.33584"
                           zFract="0.28514131"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32418"
                           xFract="0.74931043"
                           y3="4.21949"
                           yFract="0.49993957"
                           z3="4.21448"
                           zFract="0.18967057"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24148"
                           xFract="0.50254502"
                           y3="6.33979"
                           yFract="0.75115995"
                           z3="4.24955"
                           zFract="0.19124887"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24322"
                           xFract="0.50275118"
                           y3="6.2112"
                           yFract="0.73592417"
                           z3="8.33333"
                           zFract="0.37503735"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32571"
                           xFract="0.74949171"
                           y3="2.13165"
                           yFract="0.25256517"
                           z3="6.34123"
                           zFract="0.28538389"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37624"
                           xFract="0.75547867"
                           y3="4.22626"
                           yFract="0.50074171"
                           z3="8.54046"
                           zFract="0.38435914"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.0208"
                           xFract="-0.00246445"
                           y3="6.28494"
                           yFract="0.74466114"
                           z3="8.54686"
                           zFract="0.38464716"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.02622"
                           xFract="-0.00310664"
                           y3="4.22787"
                           yFract="0.50093246"
                           z3="6.35843"
                           zFract="0.28615797"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01272"
                           xFract="-0.00150711"
                           y3="6.3288"
                           yFract="0.74985782"
                           z3="4.20667"
                           zFract="0.18931908"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23722"
                           xFract="0.50204028"
                           y3="2.10812"
                           yFract="0.24977725"
                           z3="4.19471"
                           zFract="0.18878083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24867"
                           xFract="0.50339692"
                           y3="0.01673"
                           yFract="0.00198223"
                           z3="6.20152"
                           zFract="0.27909631"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31649"
                           xFract="0.74839929"
                           y3="-0.00342"
                           yFract="-0.00040521"
                           z3="4.21832"
                           zFract="0.18984338"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.36386"
                           xFract="0.75401185"
                           y3="6.30526"
                           yFract="0.74706872"
                           z3="6.35385"
                           zFract="0.28595185"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24721"
                           xFract="0.50322393"
                           y3="2.26326"
                           yFract="0.26815877"
                           z3="8.38343"
                           zFract="0.37729208"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.0139"
                           xFract="-0.00164692"
                           y3="2.10388"
                           yFract="0.24927488"
                           z3="4.21003"
                           zFract="0.1894703"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11558"
                           xFract="0.25066114"
                           y3="0.00247"
                           yFract="0.00029265"
                           z3="4.20331"
                           zFract="0.18916787"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.96069"
                           xFract="0.23230924"
                           y3="-0.01414"
                           yFract="-0.00167536"
                           z3="8.38987"
                           zFract="0.37758191"/>
                     <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="0.09003"
                           xFract="0.01066706"
                           y3="1.99083"
                           yFract="0.23588033"
                           z3="6.38055"
                           zFract="0.28715347"/>
                     <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="2.0779"
                           xFract="0.24619668"
                           y3="0.01196"
                           yFract="0.00141706"
                           z3="6.34138"
                           zFract="0.28539064"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01749"
                           xFract="0.00207227"
                           y3="0.02025"
                           yFract="0.00239929"
                           z3="4.32707"
                           zFract="0.19473762"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00672512"
                           y3="0.07133"
                           yFract="0.00845142"
                           z3="8.40378"
                           zFract="0.37820792"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24981872"
                           y3="2.14534"
                           yFract="0.2541872"
                           z3="4.25665"
                           zFract="0.19156841"/>
                     <atom elementType="O"
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                           xFract="0.24894787"
                           y3="2.11355"
                           yFract="0.25042062"
                           z3="8.44173"
                           zFract="0.37991584"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.13588"
                           xFract="0.49003318"
                           y3="2.13033"
                           yFract="0.25240877"
                           z3="6.34898"
                           zFract="0.28573267"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75426896"
                           y3="-0.01463"
                           yFract="-0.00173341"
                           z3="6.39575"
                           zFract="0.28783753"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a48" 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="4.24789"
                           xFract="0.5033045"
                           y3="0.01991"
                           yFract="0.002359"
                           z3="9.65039"
                           zFract="0.43431098"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22114"
                           xFract="0.50013507"
                           y3="4.22469"
                           yFract="0.50055569"
                           z3="6.29633"
                           zFract="0.28336319"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02309"
                           xFract="-0.00273578"
                           y3="2.15939"
                           yFract="0.2558519"
                           z3="8.43261"
                           zFract="0.3795054"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.0492"
                           xFract="0.24279621"
                           y3="4.24437"
                           yFract="0.50288744"
                           z3="8.39522"
                           zFract="0.37782268"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.42824"
                           xFract="0.76163981"
                           y3="-0.00999"
                           yFract="-0.00118365"
                           z3="8.4069"
                           zFract="0.37834833"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10077"
                           xFract="0.2489064"
                           y3="2.1137"
                           yFract="0.25043839"
                           z3="6.3610"
                           zFract="0.28627363"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00353"
                           xFract="-0.00041825"
                           y3="0.00006"
                           yFract="0.00000711"
                           z3="6.3117"
                           zFract="0.28405491"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12275"
                           xFract="0.25151066"
                           y3="4.20553"
                           yFract="0.49828555"
                           z3="4.21811"
                           zFract="0.18983393"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.07692"
                           xFract="0.24608057"
                           y3="6.33367"
                           yFract="0.75043483"
                           z3="6.33828"
                           zFract="0.28525113"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32252"
                           xFract="0.74911374"
                           y3="4.21942"
                           yFract="0.49993128"
                           z3="4.2083"
                           zFract="0.18939244"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24137"
                           xFract="0.50253199"
                           y3="6.33709"
                           yFract="0.75084005"
                           z3="4.25396"
                           zFract="0.19144734"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24307"
                           xFract="0.50273341"
                           y3="6.21509"
                           yFract="0.73638507"
                           z3="8.3265"
                           zFract="0.37472997"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3257"
                           xFract="0.74949052"
                           y3="2.13485"
                           yFract="0.25294431"
                           z3="6.34177"
                           zFract="0.28540819"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.38488"
                           xFract="0.75650237"
                           y3="4.22774"
                           yFract="0.50091706"
                           z3="8.55154"
                           zFract="0.38485779"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.02226"
                           xFract="-0.00263744"
                           y3="6.27632"
                           yFract="0.74363981"
                           z3="8.55971"
                           zFract="0.38522547"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.02891"
                           xFract="-0.00342536"
                           y3="4.22784"
                           yFract="0.50092891"
                           z3="6.3591"
                           zFract="0.28618812"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01228"
                           xFract="-0.00145498"
                           y3="6.32858"
                           yFract="0.74983175"
                           z3="4.20231"
                           zFract="0.18912286"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23985"
                           xFract="0.5023519"
                           y3="2.11086"
                           yFract="0.2501019"
                           z3="4.19282"
                           zFract="0.18869577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25123"
                           xFract="0.50370024"
                           y3="0.01953"
                           yFract="0.00231398"
                           z3="6.19595"
                           zFract="0.27884563"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31669"
                           xFract="0.74842299"
                           y3="-0.00354"
                           yFract="-0.00041943"
                           z3="4.2177"
                           zFract="0.18981548"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.36767"
                           xFract="0.75446327"
                           y3="6.30135"
                           yFract="0.74660545"
                           z3="6.35774"
                           zFract="0.28612691"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24878"
                           xFract="0.50340995"
                           y3="2.26398"
                           yFract="0.26824408"
                           z3="8.38074"
                           zFract="0.37717102"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.01563"
                           xFract="-0.0018519"
                           y3="2.10345"
                           yFract="0.24922393"
                           z3="4.21058"
                           zFract="0.18949505"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1140"
                           xFract="0.25047393"
                           y3="0.00104"
                           yFract="0.00012322"
                           z3="4.20368"
                           zFract="0.18918452"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.96162"
                           xFract="0.23241943"
                           y3="-0.01687"
                           yFract="-0.00199882"
                           z3="8.38773"
                           zFract="0.3774856"/>
                     <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="0.10097"
                           xFract="0.01196327"
                           y3="1.97554"
                           yFract="0.23406872"
                           z3="6.38534"
                           zFract="0.28736904"/>
                     <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="2.07596"
                           xFract="0.24596682"
                           y3="0.0136"
                           yFract="0.00161137"
                           z3="6.33636"
                           zFract="0.28516472"/>
                     <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="0.01993"
                           xFract="0.00236137"
                           y3="0.02302"
                           yFract="0.00272749"
                           z3="4.34091"
                           zFract="0.19536049"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06529"
                           xFract="-0.00773578"
                           y3="0.07986"
                           yFract="0.00946209"
                           z3="8.40079"
                           zFract="0.37807336"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24995616"
                           y3="2.14706"
                           yFract="0.254391"
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                           zFract="0.19174077"/>
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                           xFract="0.24861848"
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                           yFract="0.25070261"
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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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                           zFract="0.28560846"/>
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                     <bond atomRefs2="a37 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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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                  <atomArray>
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                           xFract="0.50363152"
                           y3="0.02246"
                           yFract="0.00266114"
                           z3="9.6976"
                           zFract="0.43643564"/>
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                           xFract="0.49988033"
                           y3="4.22611"
                           yFract="0.50072393"
                           z3="6.30002"
                           zFract="0.28352925"/>
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                           x3="-0.02298"
                           xFract="-0.00272275"
                           y3="2.15545"
                           yFract="0.25538507"
                           z3="8.43431"
                           zFract="0.37958191"/>
                     <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"
                           id="a5"
                           x3="2.05146"
                           xFract="0.24306398"
                           y3="4.24593"
                           yFract="0.50307227"
                           z3="8.3985"
                           zFract="0.3779703"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.41006"
                           xFract="0.75948578"
                           y3="-0.01083"
                           yFract="-0.00128318"
                           z3="8.41829"
                           zFract="0.37886094"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09993"
                           xFract="0.24880687"
                           y3="2.11208"
                           yFract="0.25024645"
                           z3="6.36417"
                           zFract="0.28641629"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00211"
                           xFract="-0.00025"
                           y3="0.00148"
                           yFract="0.00017536"
                           z3="6.32175"
                           zFract="0.2845072"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12307"
                           xFract="0.25154858"
                           y3="4.20558"
                           yFract="0.49829147"
                           z3="4.22134"
                           zFract="0.1899793"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.07419"
                           xFract="0.24575711"
                           y3="6.33419"
                           yFract="0.75049645"
                           z3="6.33842"
                           zFract="0.28525743"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32236"
                           xFract="0.74909479"
                           y3="4.22129"
                           yFract="0.50015284"
                           z3="4.20419"
                           zFract="0.18920747"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23989"
                           xFract="0.50235664"
                           y3="6.33647"
                           yFract="0.75076659"
                           z3="4.2528"
                           zFract="0.19139514"/>
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                           id="a21"
                           x3="4.24379"
                           xFract="0.50281872"
                           y3="6.22745"
                           yFract="0.73784953"
                           z3="8.3307"
                           zFract="0.37491899"/>
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                           id="a22"
                           x3="6.32733"
                           xFract="0.74968365"
                           y3="2.1387"
                           yFract="0.25340047"
                           z3="6.34209"
                           zFract="0.28542259"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.38887"
                           xFract="0.75697512"
                           y3="4.23017"
                           yFract="0.50120498"
                           z3="8.56243"
                           zFract="0.38534788"/>
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                           id="a26"
                           x3="-0.02271"
                           xFract="-0.00269076"
                           y3="6.27044"
                           yFract="0.74294313"
                           z3="8.57233"
                           zFract="0.38579343"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.03334"
                           xFract="-0.00395024"
                           y3="4.22792"
                           yFract="0.50093839"
                           z3="6.35322"
                           zFract="0.28592349"/>
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                           id="a28"
                           x3="-0.01166"
                           xFract="-0.00138152"
                           y3="6.32825"
                           yFract="0.74979265"
                           z3="4.19793"
                           zFract="0.18892574"/>
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                           id="a29"
                           x3="4.2410"
                           xFract="0.50248815"
                           y3="2.10996"
                           yFract="0.24999526"
                           z3="4.19148"
                           zFract="0.18863546"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25541"
                           xFract="0.5041955"
                           y3="0.02457"
                           yFract="0.00291114"
                           z3="6.19203"
                           zFract="0.27866922"/>
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                           id="a31"
                           x3="6.31523"
                           xFract="0.74825"
                           y3="-0.00638"
                           yFract="-0.00075592"
                           z3="4.21881"
                           zFract="0.18986544"/>
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                           id="a32"
                           x3="6.37555"
                           xFract="0.75539692"
                           y3="6.29852"
                           yFract="0.74627014"
                           z3="6.3613"
                           zFract="0.28628713"/>
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                           id="a33"
                           x3="4.25091"
                           xFract="0.50366232"
                           y3="2.25911"
                           yFract="0.26766706"
                           z3="8.38019"
                           zFract="0.37714626"/>
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                           x3="-0.01354"
                           xFract="-0.00160427"
                           y3="2.1055"
                           yFract="0.24946682"
                           z3="4.21238"
                           zFract="0.18957606"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2505782"
                           y3="-0.00068"
                           yFract="-0.00008057"
                           z3="4.20185"
                           zFract="0.18910216"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
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                     <bond atomRefs2="a35 a69" order="S"/>
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                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a48" 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.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>
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                           id="a1"
                           x3="4.25431"
                           xFract="0.50406517"
                           y3="0.02492"
                           yFract="0.00295261"
                           z3="9.75278"
                           zFract="0.43891899"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21629"
                           xFract="0.49956043"
                           y3="4.22803"
                           yFract="0.50095142"
                           z3="6.30628"
                           zFract="0.28381098"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02279"
                           xFract="-0.00270024"
                           y3="2.14868"
                           yFract="0.25458294"
                           z3="8.43669"
                           zFract="0.37968902"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.05581"
                           xFract="0.24357938"
                           y3="4.2475"
                           yFract="0.50325829"
                           z3="8.40351"
                           zFract="0.37819577"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38598"
                           xFract="0.7566327"
                           y3="-0.01164"
                           yFract="-0.00137915"
                           z3="8.43432"
                           zFract="0.37958236"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09891"
                           xFract="0.24868602"
                           y3="2.10975"
                           yFract="0.24997038"
                           z3="6.36771"
                           zFract="0.28657561"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0006"
                           xFract="-0.00007109"
                           y3="0.0033"
                           yFract="0.000391"
                           z3="6.33648"
                           zFract="0.28517012"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12335"
                           xFract="0.25158175"
                           y3="4.20538"
                           yFract="0.49826777"
                           z3="4.22578"
                           zFract="0.19017912"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.07033"
                           xFract="0.24529976"
                           y3="6.33482"
                           yFract="0.75057109"
                           z3="6.33818"
                           zFract="0.28524662"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32207"
                           xFract="0.74906043"
                           y3="4.22402"
                           yFract="0.5004763"
                           z3="4.19955"
                           zFract="0.18899865"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23783"
                           xFract="0.50211256"
                           y3="6.33582"
                           yFract="0.75068957"
                           z3="4.25059"
                           zFract="0.19129568"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24496"
                           xFract="0.50295735"
                           y3="6.24421"
                           yFract="0.73983531"
                           z3="8.33742"
                           zFract="0.37522142"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3299"
                           xFract="0.74998815"
                           y3="2.1439"
                           yFract="0.25401659"
                           z3="6.34247"
                           zFract="0.28543969"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.39337"
                           xFract="0.75750829"
                           y3="4.23354"
                           yFract="0.50160427"
                           z3="8.57704"
                           zFract="0.3860054"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.02313"
                           xFract="-0.00274052"
                           y3="6.26309"
                           yFract="0.74207227"
                           z3="8.58916"
                           zFract="0.38655086"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.03952"
                           xFract="-0.00468246"
                           y3="4.2280"
                           yFract="0.50094787"
                           z3="6.34495"
                           zFract="0.28555131"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01089"
                           xFract="-0.00129028"
                           y3="6.32827"
                           yFract="0.74979502"
                           z3="4.19236"
                           zFract="0.18867507"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24229"
                           xFract="0.502641"
                           y3="2.10828"
                           yFract="0.24979621"
                           z3="4.18981"
                           zFract="0.18856031"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26125"
                           xFract="0.50488744"
                           y3="0.03141"
                           yFract="0.00372156"
                           z3="6.18727"
                           zFract="0.278455"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31329"
                           xFract="0.74802014"
                           y3="-0.01055"
                           yFract="-0.00125"
                           z3="4.2206"
                           zFract="0.18994599"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3865"
                           xFract="0.75669431"
                           y3="6.29503"
                           yFract="0.74585664"
                           z3="6.36601"
                           zFract="0.2864991"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25388"
                           xFract="0.50401422"
                           y3="2.25239"
                           yFract="0.26687085"
                           z3="8.37948"
                           zFract="0.37711431"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.01027"
                           xFract="-0.00121682"
                           y3="2.10814"
                           yFract="0.24977962"
                           z3="4.21494"
                           zFract="0.18969127"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11604"
                           xFract="0.25071564"
                           y3="-0.00296"
                           yFract="-0.00035071"
                           z3="4.19922"
                           zFract="0.1889838"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.97355"
                           xFract="0.23383294"
                           y3="-0.02251"
                           yFract="-0.00266706"
                           z3="8.38999"
                           zFract="0.37758731"/>
                     <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="0.12354"
                           xFract="0.01463744"
                           y3="1.94507"
                           yFract="0.23045853"
                           z3="6.38545"
                           zFract="0.28737399"/>
                     <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="2.09143"
                           xFract="0.24779976"
                           y3="0.00691"
                           yFract="0.00081872"
                           z3="6.33188"
                           zFract="0.2849631"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01592"
                           xFract="0.00188626"
                           y3="0.03671"
                           yFract="0.00434953"
                           z3="4.36428"
                           zFract="0.19641224"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00756517"
                           y3="0.10162"
                           yFract="0.01204028"
                           z3="8.3852"
                           zFract="0.37737174"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2505628"
                           y3="2.14427"
                           yFract="0.25406043"
                           z3="4.26939"
                           zFract="0.19214176"/>
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                           xFract="0.24782583"
                           y3="2.11606"
                           yFract="0.25071801"
                           z3="8.43646"
                           zFract="0.37967867"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.09971"
                           xFract="0.48574763"
                           y3="2.11786"
                           yFract="0.25093128"
                           z3="6.33772"
                           zFract="0.28522592"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75361019"
                           y3="-0.01826"
                           yFract="-0.00216351"
                           z3="6.39702"
                           zFract="0.28789469"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49633531"
                           y3="-0.06419"
                           yFract="-0.00760545"
                           z3="4.08853"
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                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.2646"
                           xFract="0.50528436"
                           y3="0.0263"
                           yFract="0.00311611"
                           z3="9.86262"
                           zFract="0.44386229"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20953"
                           xFract="0.49875948"
                           y3="4.23374"
                           yFract="0.50162796"
                           z3="6.33243"
                           zFract="0.28498785"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02198"
                           xFract="-0.00260427"
                           y3="2.12014"
                           yFract="0.25120142"
                           z3="8.44413"
                           zFract="0.38002385"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.07636"
                           xFract="0.24601422"
                           y3="4.24887"
                           yFract="0.50342062"
                           z3="8.42166"
                           zFract="0.3790126"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3182"
                           xFract="0.7486019"
                           y3="-0.01216"
                           yFract="-0.00144076"
                           z3="8.48525"
                           zFract="0.38187444"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09667"
                           xFract="0.24842062"
                           y3="2.10202"
                           yFract="0.2490545"
                           z3="6.37371"
                           zFract="0.28684563"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0012"
                           xFract="0.00014218"
                           y3="0.00812"
                           yFract="0.00096209"
                           z3="6.38666"
                           zFract="0.28742844"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1233"
                           xFract="0.25157583"
                           y3="4.20318"
                           yFract="0.49800711"
                           z3="4.23937"
                           zFract="0.19079073"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.05797"
                           xFract="0.24383531"
                           y3="6.33627"
                           yFract="0.75074289"
                           z3="6.33487"
                           zFract="0.28509766"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3208"
                           xFract="0.74890995"
                           y3="4.2332"
                           yFract="0.50156398"
                           z3="4.19151"
                           zFract="0.18863681"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23155"
                           xFract="0.50136848"
                           y3="6.33498"
                           yFract="0.75059005"
                           z3="4.24019"
                           zFract="0.19082763"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24964"
                           xFract="0.50351185"
                           y3="6.29382"
                           yFract="0.74571327"
                           z3="8.3635"
                           zFract="0.37639514"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33966"
                           xFract="0.75114455"
                           y3="2.15912"
                           yFract="0.25581991"
                           z3="6.34328"
                           zFract="0.28547615"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.40127"
                           xFract="0.75844431"
                           y3="4.24395"
                           yFract="0.50283768"
                           z3="8.61926"
                           zFract="0.38790549"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.02328"
                           xFract="-0.00275829"
                           y3="6.24516"
                           yFract="0.73994787"
                           z3="8.63722"
                           zFract="0.38871377"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05884"
                           xFract="-0.00697156"
                           y3="4.22805"
                           yFract="0.50095379"
                           z3="6.31862"
                           zFract="0.28436634"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00901"
                           xFract="-0.00106754"
                           y3="6.33104"
                           yFract="0.75012322"
                           z3="4.1781"
                           zFract="0.1880333"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2445"
                           xFract="0.50290284"
                           y3="2.10051"
                           yFract="0.24887559"
                           z3="4.18585"
                           zFract="0.18838209"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27954"
                           xFract="0.5070545"
                           y3="0.05162"
                           yFract="0.00611611"
                           z3="6.17664"
                           zFract="0.2779766"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3078"
                           xFract="0.74736967"
                           y3="-0.02473"
                           yFract="-0.00293009"
                           z3="4.22761"
                           zFract="0.19026148"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.42048"
                           xFract="0.76072038"
                           y3="6.28679"
                           yFract="0.74488033"
                           z3="6.37913"
                           zFract="0.28708956"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26314"
                           xFract="0.50511137"
                           y3="2.23186"
                           yFract="0.26443839"
                           z3="8.37763"
                           zFract="0.37703105"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00199"
                           xFract="0.00023578"
                           y3="2.11508"
                           yFract="0.2506019"
                           z3="4.22328"
                           zFract="0.19006661"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11937"
                           xFract="0.25111019"
                           y3="-0.00935"
                           yFract="-0.00110782"
                           z3="4.1905"
                           zFract="0.18859136"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.99471"
                           xFract="0.23634005"
                           y3="-0.0309"
                           yFract="-0.00366114"
                           z3="8.39578"
                           zFract="0.37784788"/>
                     <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="0.15868"
                           xFract="0.01880095"
                           y3="1.90011"
                           yFract="0.22513152"
                           z3="6.3827"
                           zFract="0.28725023"/>
                     <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="2.12605"
                           xFract="0.25190166"
                           y3="-0.00868"
                           yFract="-0.00102844"
                           z3="6.33099"
                           zFract="0.28492304"/>
                     <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="0.00595"
                           xFract="0.00070498"
                           y3="0.06252"
                           yFract="0.00740758"
                           z3="4.40142"
                           zFract="0.19808371"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.05837"
                           xFract="-0.00691588"
                           y3="0.13665"
                           yFract="0.01619076"
                           z3="8.35803"
                           zFract="0.37614896"/>
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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="0.25182227"
                           y3="2.13745"
                           yFract="0.25325237"
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                           zFract="0.19276688"/>
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                           xFract="0.24669194"
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                           yFract="0.25042299"
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                           zFract="0.37933663"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.24802488"
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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.17">
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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="0.50468957"
                           y3="0.02563"
                           yFract="0.00303673"
                           z3="9.80903"
                           zFract="0.4414505"/>
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                           xFract="0.49915047"
                           y3="4.23095"
                           yFract="0.50129739"
                           z3="6.31967"
                           zFract="0.28441359"/>
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                           x3="-0.02238"
                           xFract="-0.00265166"
                           y3="2.13406"
                           yFract="0.25285071"
                           z3="8.4405"
                           zFract="0.37986049"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <atom elementType="Ni"
                           id="a5"
                           x3="2.06633"
                           xFract="0.24482583"
                           y3="4.2482"
                           yFract="0.50334123"
                           z3="8.4128"
                           zFract="0.37861386"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35126"
                           xFract="0.75251896"
                           y3="-0.01191"
                           yFract="-0.00141114"
                           z3="8.4604"
                           zFract="0.38075608"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09777"
                           xFract="0.24855095"
                           y3="2.10579"
                           yFract="0.24950118"
                           z3="6.37078"
                           zFract="0.28671377"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00032"
                           xFract="0.00003791"
                           y3="0.00577"
                           yFract="0.00068365"
                           z3="6.36218"
                           zFract="0.28632673"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12333"
                           xFract="0.25157938"
                           y3="4.20426"
                           yFract="0.49813507"
                           z3="4.23274"
                           zFract="0.19049235"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.0640"
                           xFract="0.24454976"
                           y3="6.33556"
                           yFract="0.75065877"
                           z3="6.33648"
                           zFract="0.28517012"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32142"
                           xFract="0.74898341"
                           y3="4.22872"
                           yFract="0.50103318"
                           z3="4.19543"
                           zFract="0.18881323"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23462"
                           xFract="0.50173223"
                           y3="6.33539"
                           yFract="0.75063863"
                           z3="4.24527"
                           zFract="0.19105626"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24735"
                           xFract="0.50324052"
                           y3="6.26962"
                           yFract="0.74284597"
                           z3="8.35077"
                           zFract="0.37582223"/>
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                           id="a22"
                           x3="6.3349"
                           xFract="0.75058057"
                           y3="2.1517"
                           yFract="0.25494076"
                           z3="6.34289"
                           zFract="0.2854586"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.39742"
                           xFract="0.75798815"
                           y3="4.23887"
                           yFract="0.50223578"
                           z3="8.59866"
                           zFract="0.3869784"/>
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                           id="a26"
                           x3="-0.02321"
                           xFract="-0.00275"
                           y3="6.25391"
                           yFract="0.7409846"
                           z3="8.61377"
                           zFract="0.38765842"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.04942"
                           xFract="-0.00585545"
                           y3="4.22803"
                           yFract="0.50095142"
                           z3="6.33147"
                           zFract="0.28494464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00993"
                           xFract="-0.00117654"
                           y3="6.32969"
                           yFract="0.74996327"
                           z3="4.18506"
                           zFract="0.18834653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24342"
                           xFract="0.50277488"
                           y3="2.1043"
                           yFract="0.24932464"
                           z3="4.18778"
                           zFract="0.18846895"/>
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                           id="a30"
                           x3="4.27062"
                           xFract="0.50599763"
                           y3="0.04176"
                           yFract="0.00494787"
                           z3="6.18183"
                           zFract="0.27821017"/>
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                           id="a31"
                           x3="6.31048"
                           xFract="0.7476872"
                           y3="-0.01781"
                           yFract="-0.00211019"
                           z3="4.22419"
                           zFract="0.19010756"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.4039"
                           xFract="0.75875592"
                           y3="6.29081"
                           yFract="0.74535664"
                           z3="6.37273"
                           zFract="0.28680153"/>
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                           x3="4.25863"
                           xFract="0.50457701"
                           y3="2.24188"
                           yFract="0.26562559"
                           z3="8.37854"
                           zFract="0.37707201"/>
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                           x3="-0.00399"
                           xFract="-0.00047275"
                           y3="2.1117"
                           yFract="0.25020142"
                           z3="4.21921"
                           zFract="0.18988344"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.25091825"
                           y3="-0.00623"
                           yFract="-0.00073815"
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                           zFract="0.18878263"/>
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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="0.0000"
                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a34 a47" order="S"/>
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
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                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.25903"
                           xFract="0.50462441"
                           y3="0.02534"
                           yFract="0.00300237"
                           z3="9.83002"
                           zFract="0.44239514"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21399"
                           xFract="0.49928791"
                           y3="4.23412"
                           yFract="0.50167299"
                           z3="6.32413"
                           zFract="0.28461431"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02278"
                           xFract="-0.00269905"
                           y3="2.12879"
                           yFract="0.2522263"
                           z3="8.43899"
                           zFract="0.37979253"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.07232"
                           xFract="0.24553555"
                           y3="4.24272"
                           yFract="0.50269194"
                           z3="8.41389"
                           zFract="0.37866292"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.36469"
                           xFract="0.75411019"
                           y3="-0.00946"
                           yFract="-0.00112085"
                           z3="8.46119"
                           zFract="0.38079163"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09725"
                           xFract="0.24848934"
                           y3="2.10341"
                           yFract="0.24921919"
                           z3="6.36468"
                           zFract="0.28643924"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00214"
                           xFract="-0.00025355"
                           y3="0.00636"
                           yFract="0.00075355"
                           z3="6.35797"
                           zFract="0.28613726"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1249"
                           xFract="0.2517654"
                           y3="4.20133"
                           yFract="0.49778791"
                           z3="4.23347"
                           zFract="0.1905252"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06295"
                           xFract="0.24442536"
                           y3="6.33526"
                           yFract="0.75062322"
                           z3="6.33348"
                           zFract="0.2850351"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3179"
                           xFract="0.74856635"
                           y3="4.22923"
                           yFract="0.5010936"
                           z3="4.20582"
                           zFract="0.18928083"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2352"
                           xFract="0.50180095"
                           y3="6.33455"
                           yFract="0.7505391"
                           z3="4.24328"
                           zFract="0.1909667"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24974"
                           xFract="0.5035237"
                           y3="6.26655"
                           yFract="0.74248223"
                           z3="8.35609"
                           zFract="0.37606166"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33975"
                           xFract="0.75115521"
                           y3="2.15214"
                           yFract="0.25499289"
                           z3="6.34228"
                           zFract="0.28543114"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.39091"
                           xFract="0.75721682"
                           y3="4.23971"
                           yFract="0.50233531"
                           z3="8.60069"
                           zFract="0.38706976"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.0213"
                           xFract="-0.0025237"
                           y3="6.25768"
                           yFract="0.74143128"
                           z3="8.6142"
                           zFract="0.38767777"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05161"
                           xFract="-0.00611493"
                           y3="4.2270"
                           yFract="0.50082938"
                           z3="6.33495"
                           zFract="0.28510126"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01106"
                           xFract="-0.00131043"
                           y3="6.33768"
                           yFract="0.75090995"
                           z3="4.18938"
                           zFract="0.18854095"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24206"
                           xFract="0.50261374"
                           y3="2.10177"
                           yFract="0.24902488"
                           z3="4.18949"
                           zFract="0.1885459"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27252"
                           xFract="0.50622275"
                           y3="0.04004"
                           yFract="0.00474408"
                           z3="6.18989"
                           zFract="0.27857291"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31357"
                           xFract="0.74805332"
                           y3="-0.01981"
                           yFract="-0.00234716"
                           z3="4.22717"
                           zFract="0.19024167"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.40534"
                           xFract="0.75892654"
                           y3="6.29358"
                           yFract="0.74568483"
                           z3="6.37361"
                           zFract="0.28684113"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25997"
                           xFract="0.50473578"
                           y3="2.24357"
                           yFract="0.26582583"
                           z3="8.37701"
                           zFract="0.37700315"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00183"
                           xFract="-0.00021682"
                           y3="2.10652"
                           yFract="0.24958768"
                           z3="4.22038"
                           zFract="0.18993609"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1137"
                           xFract="0.25043839"
                           y3="-0.00556"
                           yFract="-0.00065877"
                           z3="4.19565"
                           zFract="0.18882313"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.98496"
                           xFract="0.23518483"
                           y3="-0.02525"
                           yFract="-0.00299171"
                           z3="8.39483"
                           zFract="0.37780513"/>
                     <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="0.13906"
                           xFract="0.0164763"
                           y3="1.93175"
                           yFract="0.22888033"
                           z3="6.38426"
                           zFract="0.28732043"/>
                     <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="2.12017"
                           xFract="0.25120498"
                           y3="-0.00522"
                           yFract="-0.00061848"
                           z3="6.3419"
                           zFract="0.28541404"/>
                     <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="0.00933"
                           xFract="0.00110545"
                           y3="0.05393"
                           yFract="0.00638981"
                           z3="4.38775"
                           zFract="0.1974685"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06409"
                           xFract="-0.0075936"
                           y3="0.11635"
                           yFract="0.01378555"
                           z3="8.37506"
                           zFract="0.37691539"/>
                     <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"
                           id="a50"
                           x3="2.12448"
                           xFract="0.25171564"
                           y3="2.13895"
                           yFract="0.25343009"
                           z3="4.27505"
                           zFract="0.19239649"/>
                     <atom elementType="O"
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                           x3="2.08974"
                           xFract="0.24759953"
                           y3="2.1119"
                           yFract="0.25022512"
                           z3="8.43261"
                           zFract="0.3795054"/>
                     <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="4.07813"
                           xFract="0.48319076"
                           y3="2.10311"
                           yFract="0.24918365"
                           z3="6.34012"
                           zFract="0.28533393"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75180806"
                           y3="-0.01358"
                           yFract="-0.001609"
                           z3="6.39632"
                           zFract="0.28786319"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.2580"
                           xFract="0.50450237"
                           y3="0.02542"
                           yFract="0.00301185"
                           z3="9.87576"
                           zFract="0.44445365"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21549"
                           xFract="0.49946564"
                           y3="4.23986"
                           yFract="0.50235308"
                           z3="6.33191"
                           zFract="0.28496445"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02344"
                           xFract="-0.00277725"
                           y3="2.11972"
                           yFract="0.25115166"
                           z3="8.43609"
                           zFract="0.37966202"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08253"
                           xFract="0.24674526"
                           y3="4.23287"
                           yFract="0.50152488"
                           z3="8.41553"
                           zFract="0.37873672"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38809"
                           xFract="0.7568827"
                           y3="-0.00528"
                           yFract="-0.00062559"
                           z3="8.46308"
                           zFract="0.38087669"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09659"
                           xFract="0.24841114"
                           y3="2.09948"
                           yFract="0.24875355"
                           z3="6.35454"
                           zFract="0.2859829"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00636"
                           xFract="-0.00075355"
                           y3="0.00807"
                           yFract="0.00095616"
                           z3="6.35177"
                           zFract="0.28585824"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12732"
                           xFract="0.25205213"
                           y3="4.1962"
                           yFract="0.49718009"
                           z3="4.23472"
                           zFract="0.19058146"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.0614"
                           xFract="0.24424171"
                           y3="6.33476"
                           yFract="0.75056398"
                           z3="6.32882"
                           zFract="0.28482538"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31193"
                           xFract="0.747859"
                           y3="4.22974"
                           yFract="0.50115403"
                           z3="4.22393"
                           zFract="0.19009586"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23625"
                           xFract="0.50192536"
                           y3="6.33358"
                           yFract="0.75042417"
                           z3="4.24029"
                           zFract="0.19083213"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25387"
                           xFract="0.50401303"
                           y3="6.26196"
                           yFract="0.74193839"
                           z3="8.3671"
                           zFract="0.37655716"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34852"
                           xFract="0.75219431"
                           y3="2.15289"
                           yFract="0.25508175"
                           z3="6.34119"
                           zFract="0.28538209"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37921"
                           xFract="0.75583057"
                           y3="4.24127"
                           yFract="0.50252014"
                           z3="8.60402"
                           zFract="0.38721962"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01768"
                           xFract="-0.00209479"
                           y3="6.26457"
                           yFract="0.74224763"
                           z3="8.61455"
                           zFract="0.38769352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05532"
                           xFract="-0.0065545"
                           y3="4.2251"
                           yFract="0.50060427"
                           z3="6.34113"
                           zFract="0.28537939"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01321"
                           xFract="-0.00156517"
                           y3="6.35157"
                           yFract="0.75255569"
                           z3="4.19693"
                           zFract="0.18888074"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23981"
                           xFract="0.50234716"
                           y3="2.0971"
                           yFract="0.24847156"
                           z3="4.19296"
                           zFract="0.18870207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27555"
                           xFract="0.50658175"
                           y3="0.03667"
                           yFract="0.00434479"
                           z3="6.20566"
                           zFract="0.27928263"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31887"
                           xFract="0.74868128"
                           y3="-0.02321"
                           yFract="-0.00275"
                           z3="4.23241"
                           zFract="0.1904775"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.40747"
                           xFract="0.75917891"
                           y3="6.29871"
                           yFract="0.74629265"
                           z3="6.3757"
                           zFract="0.28693519"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26215"
                           xFract="0.50499408"
                           y3="2.24603"
                           yFract="0.2661173"
                           z3="8.37497"
                           zFract="0.37691134"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00167"
                           xFract="0.00019787"
                           y3="2.09817"
                           yFract="0.24859834"
                           z3="4.22205"
                           zFract="0.19001125"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10698"
                           xFract="0.24964218"
                           y3="-0.00446"
                           yFract="-0.00052844"
                           z3="4.19759"
                           zFract="0.18891044"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.98656"
                           xFract="0.23537441"
                           y3="-0.02238"
                           yFract="-0.00265166"
                           z3="8.39906"
                           zFract="0.3779955"/>
                     <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="0.13432"
                           xFract="0.01591469"
                           y3="1.94904"
                           yFract="0.23092891"
                           z3="6.38448"
                           zFract="0.28733033"/>
                     <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="2.14024"
                           xFract="0.25358294"
                           y3="-0.01233"
                           yFract="-0.0014609"
                           z3="6.36025"
                           zFract="0.28623987"/>
                     <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="0.00693"
                           xFract="0.00082109"
                           y3="0.06118"
                           yFract="0.00724882"
                           z3="4.39533"
                           zFract="0.19780963"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0690"
                           xFract="-0.00817536"
                           y3="0.11021"
                           yFract="0.01305806"
                           z3="8.38175"
                           zFract="0.37721647"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25266588"
                           y3="2.13548"
                           yFract="0.25301896"
                           z3="4.27212"
                           zFract="0.19226463"/>
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                           xFract="0.24825355"
                           y3="2.10687"
                           yFract="0.24962915"
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                           zFract="0.37950495"/>
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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="0.48330213"
                           y3="2.09941"
                           yFract="0.24874526"
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                           zFract="0.2859721"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50447512"
                           y3="0.02602"
                           yFract="0.00308294"
                           z3="9.89202"
                           zFract="0.44518542"/>
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                           xFract="0.49943128"
                           y3="4.2410"
                           yFract="0.50248815"
                           z3="6.33315"
                           zFract="0.28502025"/>
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                           id="a3"
                           x3="-0.02351"
                           xFract="-0.00278555"
                           y3="2.11841"
                           yFract="0.25099645"
                           z3="8.43537"
                           zFract="0.37962961"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08393"
                           xFract="0.24691114"
                           y3="4.23103"
                           yFract="0.50130687"
                           z3="8.41555"
                           zFract="0.37873762"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.39181"
                           xFract="0.75732346"
                           y3="-0.00472"
                           yFract="-0.00055924"
                           z3="8.46391"
                           zFract="0.38091404"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09671"
                           xFract="0.24842536"
                           y3="2.09907"
                           yFract="0.24870498"
                           z3="6.3534"
                           zFract="0.28593159"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00695"
                           xFract="-0.00082346"
                           y3="0.0090"
                           yFract="0.00106635"
                           z3="6.35188"
                           zFract="0.28586319"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12739"
                           xFract="0.25206043"
                           y3="4.19537"
                           yFract="0.49708175"
                           z3="4.23491"
                           zFract="0.19059001"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06145"
                           xFract="0.24424763"
                           y3="6.3347"
                           yFract="0.75055687"
                           z3="6.32864"
                           zFract="0.28481728"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31114"
                           xFract="0.7477654"
                           y3="4.22944"
                           yFract="0.50111848"
                           z3="4.22682"
                           zFract="0.19022592"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23645"
                           xFract="0.50194905"
                           y3="6.33389"
                           yFract="0.7504609"
                           z3="4.24027"
                           zFract="0.19083123"/>
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                           id="a21"
                           x3="4.25448"
                           xFract="0.50408531"
                           y3="6.26197"
                           yFract="0.74193957"
                           z3="8.37057"
                           zFract="0.37671332"/>
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                           id="a22"
                           x3="6.35022"
                           xFract="0.75239573"
                           y3="2.1530"
                           yFract="0.25509479"
                           z3="6.34098"
                           zFract="0.28537264"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37702"
                           xFract="0.75557109"
                           y3="4.24163"
                           yFract="0.5025628"
                           z3="8.60435"
                           zFract="0.38723447"/>
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                           id="a26"
                           x3="-0.01679"
                           xFract="-0.00198934"
                           y3="6.26599"
                           yFract="0.74241588"
                           z3="8.6142"
                           zFract="0.38767777"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.0558"
                           xFract="-0.00661137"
                           y3="4.22468"
                           yFract="0.5005545"
                           z3="6.34223"
                           zFract="0.28542889"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01373"
                           xFract="-0.00162678"
                           y3="6.35374"
                           yFract="0.7528128"
                           z3="4.19814"
                           zFract="0.18893519"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23957"
                           xFract="0.50231872"
                           y3="2.09609"
                           yFract="0.2483519"
                           z3="4.19398"
                           zFract="0.18874797"/>
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                           id="a30"
                           x3="4.27576"
                           xFract="0.50660664"
                           y3="0.03578"
                           yFract="0.00423934"
                           z3="6.20986"
                           zFract="0.27947165"/>
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                           id="a31"
                           x3="6.31963"
                           xFract="0.74877133"
                           y3="-0.02365"
                           yFract="-0.00280213"
                           z3="4.23329"
                           zFract="0.1905171"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.40743"
                           xFract="0.75917417"
                           y3="6.29985"
                           yFract="0.74642773"
                           z3="6.37658"
                           zFract="0.2869748"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26235"
                           xFract="0.50501777"
                           y3="2.24594"
                           yFract="0.26610664"
                           z3="8.37524"
                           zFract="0.37692349"/>
                     <atom elementType="Zn"
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                           x3="0.00196"
                           xFract="0.00023223"
                           y3="2.09751"
                           yFract="0.24852014"
                           z3="4.22196"
                           zFract="0.1900072"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="2.10622"
                           xFract="0.24955213"
                           y3="-0.00436"
                           yFract="-0.00051659"
                           z3="4.19827"
                           zFract="0.18894104"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
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                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a48" 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.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="4.25759"
                           xFract="0.50445379"
                           y3="0.02595"
                           yFract="0.00307464"
                           z3="9.90028"
                           zFract="0.44555716"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21432"
                           xFract="0.49932701"
                           y3="4.24172"
                           yFract="0.50257346"
                           z3="6.33367"
                           zFract="0.28504365"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02343"
                           xFract="-0.00277607"
                           y3="2.11817"
                           yFract="0.25096801"
                           z3="8.43477"
                           zFract="0.37960261"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08394"
                           xFract="0.24691232"
                           y3="4.23004"
                           yFract="0.50118957"
                           z3="8.41518"
                           zFract="0.37872097"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.39269"
                           xFract="0.75742773"
                           y3="-0.00472"
                           yFract="-0.00055924"
                           z3="8.46522"
                           zFract="0.380973"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09716"
                           xFract="0.24847867"
                           y3="2.09926"
                           yFract="0.24872749"
                           z3="6.35387"
                           zFract="0.28595275"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00698"
                           xFract="-0.00082701"
                           y3="0.01024"
                           yFract="0.00121327"
                           z3="6.35381"
                           zFract="0.28595005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12688"
                           xFract="0.2520"
                           y3="4.19511"
                           yFract="0.49705095"
                           z3="4.23497"
                           zFract="0.19059271"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06188"
                           xFract="0.24429858"
                           y3="6.33476"
                           yFract="0.75056398"
                           z3="6.32957"
                           zFract="0.28485914"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31114"
                           xFract="0.7477654"
                           y3="4.22878"
                           yFract="0.50104028"
                           z3="4.22765"
                           zFract="0.19026328"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23658"
                           xFract="0.50196445"
                           y3="6.33482"
                           yFract="0.75057109"
                           z3="4.2410"
                           zFract="0.19086409"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25458"
                           xFract="0.50409716"
                           y3="6.26326"
                           yFract="0.74209242"
                           z3="8.3746"
                           zFract="0.37689469"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35123"
                           xFract="0.7525154"
                           y3="2.15308"
                           yFract="0.25510427"
                           z3="6.34087"
                           zFract="0.28536769"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37585"
                           xFract="0.75543246"
                           y3="4.24193"
                           yFract="0.50259834"
                           z3="8.60418"
                           zFract="0.38722682"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01599"
                           xFract="-0.00189455"
                           y3="6.26689"
                           yFract="0.74252251"
                           z3="8.61352"
                           zFract="0.38764716"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05582"
                           xFract="-0.00661374"
                           y3="4.22438"
                           yFract="0.50051896"
                           z3="6.34259"
                           zFract="0.28544509"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01418"
                           xFract="-0.00168009"
                           y3="6.35431"
                           yFract="0.75288033"
                           z3="4.19851"
                           zFract="0.18895185"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2397"
                           xFract="0.50233412"
                           y3="2.0953"
                           yFract="0.24825829"
                           z3="4.19511"
                           zFract="0.18879883"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27535"
                           xFract="0.50655806"
                           y3="0.03497"
                           yFract="0.00414336"
                           z3="6.21404"
                           zFract="0.27965977"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31968"
                           xFract="0.74877725"
                           y3="-0.02366"
                           yFract="-0.00280332"
                           z3="4.23371"
                           zFract="0.190536"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.40683"
                           xFract="0.75910308"
                           y3="6.30071"
                           yFract="0.74652962"
                           z3="6.37785"
                           zFract="0.28703195"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26216"
                           xFract="0.50499526"
                           y3="2.24505"
                           yFract="0.26600118"
                           z3="8.3764"
                           zFract="0.3769757"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00168"
                           xFract="0.00019905"
                           y3="2.09845"
                           yFract="0.24863152"
                           z3="4.22132"
                           zFract="0.1899784"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10656"
                           xFract="0.24959242"
                           y3="-0.00446"
                           yFract="-0.00052844"
                           z3="4.1991"
                           zFract="0.1889784"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.98872"
                           xFract="0.23563033"
                           y3="-0.02135"
                           yFract="-0.00252962"
                           z3="8.40285"
                           zFract="0.37816607"/>
                     <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="0.13219"
                           xFract="0.01566232"
                           y3="1.95365"
                           yFract="0.23147512"
                           z3="6.3841"
                           zFract="0.28731323"/>
                     <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="2.14725"
                           xFract="0.25441351"
                           y3="-0.01346"
                           yFract="-0.00159479"
                           z3="6.3644"
                           zFract="0.28642664"/>
                     <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="0.00699"
                           xFract="0.0008282"
                           y3="0.0637"
                           yFract="0.00754739"
                           z3="4.39666"
                           zFract="0.19786949"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06865"
                           xFract="-0.00813389"
                           y3="0.10749"
                           yFract="0.01273578"
                           z3="8.38345"
                           zFract="0.37729298"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13585"
                           xFract="0.2530628"
                           y3="2.13397"
                           yFract="0.25284005"
                           z3="4.27037"
                           zFract="0.19218587"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.09731"
                           xFract="0.24849645"
                           y3="2.10577"
                           yFract="0.24949882"
                           z3="8.43241"
                           zFract="0.3794964"/>
                     <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="4.08072"
                           xFract="0.48349763"
                           y3="2.09886"
                           yFract="0.24868009"
                           z3="6.35775"
                           zFract="0.28612736"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a55"
                           x3="6.32926"
                           xFract="0.74991232"
                           y3="-0.0034"
                           yFract="-0.00040284"
                           z3="6.41002"
                           zFract="0.28847975"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.19572"
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                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25627"
                           xFract="0.50429739"
                           y3="0.02443"
                           yFract="0.00289455"
                           z3="9.94919"
                           zFract="0.44775833"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20689"
                           xFract="0.49844668"
                           y3="4.24638"
                           yFract="0.50312559"
                           z3="6.33632"
                           zFract="0.28516292"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02265"
                           xFract="-0.00268365"
                           y3="2.11804"
                           yFract="0.25095261"
                           z3="8.4305"
                           zFract="0.37941044"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08185"
                           xFract="0.24666469"
                           y3="4.22399"
                           yFract="0.50047275"
                           z3="8.41188"
                           zFract="0.37857246"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3947"
                           xFract="0.75766588"
                           y3="-0.00558"
                           yFract="-0.00066114"
                           z3="8.47579"
                           zFract="0.38144869"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10098"
                           xFract="0.24893128"
                           y3="2.10165"
                           yFract="0.24901066"
                           z3="6.35984"
                           zFract="0.28622142"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0063"
                           xFract="-0.00074645"
                           y3="0.01997"
                           yFract="0.00236611"
                           z3="6.37095"
                           zFract="0.28672142"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12218"
                           xFract="0.25144313"
                           y3="4.19417"
                           yFract="0.49693957"
                           z3="4.23527"
                           zFract="0.19060621"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06575"
                           xFract="0.24475711"
                           y3="6.33542"
                           yFract="0.75064218"
                           z3="6.33825"
                           zFract="0.28524977"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31245"
                           xFract="0.74792062"
                           y3="4.22329"
                           yFract="0.50038981"
                           z3="4.23056"
                           zFract="0.19039424"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23743"
                           xFract="0.50206517"
                           y3="6.34272"
                           yFract="0.75150711"
                           z3="4.24765"
                           zFract="0.19116337"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25454"
                           xFract="0.50409242"
                           y3="6.27494"
                           yFract="0.7434763"
                           z3="8.40542"
                           zFract="0.37828173"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35769"
                           xFract="0.75328081"
                           y3="2.15366"
                           yFract="0.25517299"
                           z3="6.34023"
                           zFract="0.28533888"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36873"
                           xFract="0.75458886"
                           y3="4.24411"
                           yFract="0.50285664"
                           z3="8.60211"
                           zFract="0.38713366"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01013"
                           xFract="-0.00120024"
                           y3="6.27277"
                           yFract="0.74321919"
                           z3="8.60796"
                           zFract="0.38739694"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.0552"
                           xFract="-0.00654028"
                           y3="4.22236"
                           yFract="0.50027962"
                           z3="6.3442"
                           zFract="0.28551755"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01742"
                           xFract="-0.00206398"
                           y3="6.35606"
                           yFract="0.75308768"
                           z3="4.19991"
                           zFract="0.18901485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24121"
                           xFract="0.50251303"
                           y3="2.08978"
                           yFract="0.24760427"
                           z3="4.20368"
                           zFract="0.18918452"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27131"
                           xFract="0.50607938"
                           y3="0.02904"
                           yFract="0.00344076"
                           z3="6.24513"
                           zFract="0.28105896"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31895"
                           xFract="0.74869076"
                           y3="-0.02306"
                           yFract="-0.00273223"
                           z3="4.23605"
                           zFract="0.19064131"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.40148"
                           xFract="0.75846919"
                           y3="6.30675"
                           yFract="0.74724526"
                           z3="6.38797"
                           zFract="0.2874874"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26012"
                           xFract="0.50475355"
                           y3="2.23717"
                           yFract="0.26506754"
                           z3="8.38641"
                           zFract="0.37742619"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00135"
                           xFract="-0.00015995"
                           y3="2.10789"
                           yFract="0.24975"
                           z3="4.21572"
                           zFract="0.18972637"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11081"
                           xFract="0.25009597"
                           y3="-0.00553"
                           yFract="-0.00065521"
                           z3="4.20553"
                           zFract="0.18926778"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.99938"
                           xFract="0.23689336"
                           y3="-0.01856"
                           yFract="-0.00219905"
                           z3="8.41976"
                           zFract="0.37892709"/>
                     <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="0.12546"
                           xFract="0.01486493"
                           y3="1.96211"
                           yFract="0.23247749"
                           z3="6.38188"
                           zFract="0.28721332"/>
                     <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="2.1674"
                           xFract="0.25680095"
                           y3="-0.01294"
                           yFract="-0.00153318"
                           z3="6.37001"
                           zFract="0.28667912"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.00952"
                           xFract="0.00112796"
                           y3="0.07126"
                           yFract="0.00844313"
                           z3="4.39753"
                           zFract="0.19790864"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0614"
                           xFract="-0.00727488"
                           y3="0.09895"
                           yFract="0.01172393"
                           z3="8.38638"
                           zFract="0.37742484"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25437559"
                           y3="2.12907"
                           yFract="0.25225948"
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                           zFract="0.19188344"/>
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                           xFract="0.24920616"
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                           xFract="0.5000"
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                           yFract="0.24870261"
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                     <bond atomRefs2="a37 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50409005"
                           y3="0.02241"
                           yFract="0.00265521"
                           z3="10.0144"
                           zFract="0.45069307"/>
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                           xFract="0.49727251"
                           y3="4.25259"
                           yFract="0.50386137"
                           z3="6.33985"
                           zFract="0.28532178"/>
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                           x3="-0.02161"
                           xFract="-0.00256043"
                           y3="2.11787"
                           yFract="0.25093246"
                           z3="8.42482"
                           zFract="0.37915482"/>
                     <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="2.07907"
                           xFract="0.24633531"
                           y3="4.21592"
                           yFract="0.49951659"
                           z3="8.40747"
                           zFract="0.37837399"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.39738"
                           xFract="0.75798341"
                           y3="-0.00672"
                           yFract="-0.00079621"
                           z3="8.48988"
                           zFract="0.38208281"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10607"
                           xFract="0.24953436"
                           y3="2.10484"
                           yFract="0.24938863"
                           z3="6.3678"
                           zFract="0.28657966"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0054"
                           xFract="-0.00063981"
                           y3="0.03293"
                           yFract="0.00390166"
                           z3="6.39381"
                           zFract="0.28775023"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11592"
                           xFract="0.25070142"
                           y3="4.1929"
                           yFract="0.4967891"
                           z3="4.23566"
                           zFract="0.19062376"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.0709"
                           xFract="0.2453673"
                           y3="6.33631"
                           yFract="0.75074763"
                           z3="6.34983"
                           zFract="0.28577093"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31419"
                           xFract="0.74812678"
                           y3="4.21597"
                           yFract="0.49952251"
                           z3="4.23444"
                           zFract="0.19056886"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="4.23855"
                           xFract="0.50219787"
                           y3="6.35325"
                           yFract="0.75275474"
                           z3="4.2565"
                           zFract="0.19156166"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25449"
                           xFract="0.50408649"
                           y3="6.2905"
                           yFract="0.74531991"
                           z3="8.44651"
                           zFract="0.38013096"/>
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                           id="a22"
                           x3="6.36629"
                           xFract="0.75429976"
                           y3="2.15443"
                           yFract="0.25526422"
                           z3="6.33938"
                           zFract="0.28530063"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.35924"
                           xFract="0.75346445"
                           y3="4.24702"
                           yFract="0.50320142"
                           z3="8.59937"
                           zFract="0.38701035"/>
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                           id="a26"
                           x3="-0.00232"
                           xFract="-0.00027488"
                           y3="6.28062"
                           yFract="0.74414929"
                           z3="8.60054"
                           zFract="0.38706301"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05439"
                           xFract="-0.00644431"
                           y3="4.21967"
                           yFract="0.4999609"
                           z3="6.34633"
                           zFract="0.28561341"/>
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                           id="a28"
                           x3="-0.02175"
                           xFract="-0.00257701"
                           y3="6.35838"
                           yFract="0.75336256"
                           z3="4.20178"
                           zFract="0.18909901"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24323"
                           xFract="0.50275237"
                           y3="2.08242"
                           yFract="0.24673223"
                           z3="4.21511"
                           zFract="0.18969892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26592"
                           xFract="0.50544076"
                           y3="0.02114"
                           yFract="0.00250474"
                           z3="6.28658"
                           zFract="0.28292439"/>
                     <atom elementType="Cu"
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                           x3="6.31797"
                           xFract="0.74857464"
                           y3="-0.02227"
                           yFract="-0.00263863"
                           z3="4.23918"
                           zFract="0.19078218"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.39435"
                           xFract="0.75762441"
                           y3="6.31479"
                           yFract="0.74819787"
                           z3="6.40146"
                           zFract="0.28809451"/>
                     <atom elementType="Zn"
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                           x3="4.2574"
                           xFract="0.50443128"
                           y3="2.22666"
                           yFract="0.26382227"
                           z3="8.39975"
                           zFract="0.37802655"/>
                     <atom elementType="Zn"
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                           x3="-0.00539"
                           xFract="-0.00063863"
                           y3="2.12049"
                           yFract="0.25124289"
                           z3="4.20824"
                           zFract="0.18938974"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.11647"
                           xFract="0.25076659"
                           y3="-0.00695"
                           yFract="-0.00082346"
                           z3="4.2141"
                           zFract="0.18965347"/>
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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="0.0000"
                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
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                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
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                     <bond atomRefs2="a35 a62" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
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                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a48" 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.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.25531"
                           xFract="0.50418365"
                           y3="0.02205"
                           yFract="0.00261256"
                           z3="9.99385"
                           zFract="0.44976823"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20557"
                           xFract="0.49829028"
                           y3="4.2505"
                           yFract="0.50361374"
                           z3="6.34086"
                           zFract="0.28536724"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02246"
                           xFract="-0.00266114"
                           y3="2.11734"
                           yFract="0.25086967"
                           z3="8.4276"
                           zFract="0.37927993"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.07718"
                           xFract="0.24611137"
                           y3="4.2204"
                           yFract="0.50004739"
                           z3="8.4100"
                           zFract="0.37848785"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.39189"
                           xFract="0.75733294"
                           y3="-0.00596"
                           yFract="-0.00070616"
                           z3="8.48999"
                           zFract="0.38208776"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10412"
                           xFract="0.24930332"
                           y3="2.10422"
                           yFract="0.24931517"
                           z3="6.36324"
                           zFract="0.28637444"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00478"
                           xFract="-0.00056635"
                           y3="0.02223"
                           yFract="0.00263389"
                           z3="6.37753"
                           zFract="0.28701755"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11854"
                           xFract="0.25101185"
                           y3="4.1952"
                           yFract="0.49706161"
                           z3="4.23571"
                           zFract="0.19062601"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06781"
                           xFract="0.24500118"
                           y3="6.33758"
                           yFract="0.7508981"
                           z3="6.34794"
                           zFract="0.28568587"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31172"
                           xFract="0.74783412"
                           y3="4.2209"
                           yFract="0.50010664"
                           z3="4.23257"
                           zFract="0.1904847"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23906"
                           xFract="0.50225829"
                           y3="6.34973"
                           yFract="0.75233768"
                           z3="4.2550"
                           zFract="0.19149415"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2537"
                           xFract="0.50399289"
                           y3="6.28438"
                           yFract="0.74459479"
                           z3="8.43285"
                           zFract="0.3795162"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36131"
                           xFract="0.75370972"
                           y3="2.15578"
                           yFract="0.25542417"
                           z3="6.3406"
                           zFract="0.28535554"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36465"
                           xFract="0.75410545"
                           y3="4.24581"
                           yFract="0.50305806"
                           z3="8.59878"
                           zFract="0.3869838"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00525"
                           xFract="-0.00062204"
                           y3="6.27651"
                           yFract="0.74366232"
                           z3="8.60266"
                           zFract="0.38715842"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05483"
                           xFract="-0.00649645"
                           y3="4.22181"
                           yFract="0.50021445"
                           z3="6.34309"
                           zFract="0.2854676"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01996"
                           xFract="-0.00236493"
                           y3="6.35643"
                           yFract="0.75313152"
                           z3="4.2020"
                           zFract="0.18910891"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24124"
                           xFract="0.50251659"
                           y3="2.08521"
                           yFract="0.2470628"
                           z3="4.21224"
                           zFract="0.18956976"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26582"
                           xFract="0.50542891"
                           y3="0.02506"
                           yFract="0.00296919"
                           z3="6.27554"
                           zFract="0.28242754"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31746"
                           xFract="0.74851422"
                           y3="-0.02219"
                           yFract="-0.00262915"
                           z3="4.23978"
                           zFract="0.19080918"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.39569"
                           xFract="0.75778318"
                           y3="6.31205"
                           yFract="0.74787322"
                           z3="6.39884"
                           zFract="0.2879766"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25791"
                           xFract="0.50449171"
                           y3="2.22947"
                           yFract="0.26415521"
                           z3="8.39837"
                           zFract="0.37796445"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00271"
                           xFract="-0.00032109"
                           y3="2.11226"
                           yFract="0.25026777"
                           z3="4.21049"
                           zFract="0.189491"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11547"
                           xFract="0.2506481"
                           y3="-0.00594"
                           yFract="-0.00070379"
                           z3="4.21202"
                           zFract="0.18955986"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0110"
                           xFract="0.23827014"
                           y3="-0.01676"
                           yFract="-0.00198578"
                           z3="8.43659"
                           zFract="0.37968452"/>
                     <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="0.12221"
                           xFract="0.01447986"
                           y3="1.96675"
                           yFract="0.23302725"
                           z3="6.38165"
                           zFract="0.28720297"/>
                     <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="2.18615"
                           xFract="0.25902251"
                           y3="-0.01044"
                           yFract="-0.00123697"
                           z3="6.37932"
                           zFract="0.28709811"/>
                     <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="0.01123"
                           xFract="0.00133057"
                           y3="0.08267"
                           yFract="0.00979502"
                           z3="4.4039"
                           zFract="0.19819532"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00609597"
                           y3="0.09474"
                           yFract="0.01122512"
                           z3="8.39087"
                           zFract="0.37762691"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25582109"
                           y3="2.12671"
                           yFract="0.25197986"
                           z3="4.25845"
                           zFract="0.19164941"/>
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                           xFract="0.25004502"
                           y3="2.10317"
                           yFract="0.24919076"
                           z3="8.43398"
                           zFract="0.37956706"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.48554384"
                           y3="2.09984"
                           yFract="0.24879621"
                           z3="6.36699"
                           zFract="0.2865432"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74601422"
                           y3="0.00364"
                           yFract="0.00043128"
                           z3="6.44769"
                           zFract="0.29017507"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.49732938"
                           y3="-0.08522"
                           yFract="-0.01009716"
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                           zFract="0.18522457"/>
                     <atom elementType="O"
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                           xFract="0.50348815"
                           y3="-0.07802"
                           yFract="-0.00924408"
                           z3="9.03301"
                           zFract="0.4065261"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25528"
                           xFract="0.50418009"
                           y3="0.02125"
                           yFract="0.00251777"
                           z3="10.00906"
                           zFract="0.45045275"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20907"
                           xFract="0.49870498"
                           y3="4.25131"
                           yFract="0.50370972"
                           z3="6.34361"
                           zFract="0.285491"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02272"
                           xFract="-0.00269194"
                           y3="2.11672"
                           yFract="0.25079621"
                           z3="8.42762"
                           zFract="0.37928083"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.07415"
                           xFract="0.24575237"
                           y3="4.22101"
                           yFract="0.50011967"
                           z3="8.4104"
                           zFract="0.37850585"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38809"
                           xFract="0.7568827"
                           y3="-0.00571"
                           yFract="-0.00067654"
                           z3="8.49662"
                           zFract="0.38238614"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10467"
                           xFract="0.24936848"
                           y3="2.10513"
                           yFract="0.24942299"
                           z3="6.36259"
                           zFract="0.28634518"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00384"
                           xFract="-0.00045498"
                           y3="0.01843"
                           yFract="0.00218365"
                           z3="6.37302"
                           zFract="0.28681458"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11826"
                           xFract="0.25097867"
                           y3="4.19685"
                           yFract="0.49725711"
                           z3="4.23601"
                           zFract="0.19063951"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06726"
                           xFract="0.24493602"
                           y3="6.33912"
                           yFract="0.75108057"
                           z3="6.3515"
                           zFract="0.28584608"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31013"
                           xFract="0.74764573"
                           y3="4.22231"
                           yFract="0.5002737"
                           z3="4.23259"
                           zFract="0.1904856"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24005"
                           xFract="0.50237559"
                           y3="6.35109"
                           yFract="0.75249882"
                           z3="4.25771"
                           zFract="0.19161611"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25292"
                           xFract="0.50390047"
                           y3="6.28553"
                           yFract="0.74473104"
                           z3="8.43866"
                           zFract="0.37977768"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3605"
                           xFract="0.75361374"
                           y3="2.15739"
                           yFract="0.25561493"
                           z3="6.34138"
                           zFract="0.28539064"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36553"
                           xFract="0.75420972"
                           y3="4.24597"
                           yFract="0.50307701"
                           z3="8.59702"
                           zFract="0.38690459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.0045"
                           xFract="-0.00053318"
                           y3="6.27617"
                           yFract="0.74362204"
                           z3="8.6014"
                           zFract="0.38710171"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05486"
                           xFract="-0.0065"
                           y3="4.22263"
                           yFract="0.50031161"
                           z3="6.3410"
                           zFract="0.28537354"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02018"
                           xFract="-0.002391"
                           y3="6.35559"
                           yFract="0.75303199"
                           z3="4.20308"
                           zFract="0.18915752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24023"
                           xFract="0.50239692"
                           y3="2.08458"
                           yFract="0.24698815"
                           z3="4.21467"
                           zFract="0.18967912"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26327"
                           xFract="0.50512678"
                           y3="0.02526"
                           yFract="0.00299289"
                           z3="6.28397"
                           zFract="0.28280693"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31649"
                           xFract="0.74839929"
                           y3="-0.02171"
                           yFract="-0.00257227"
                           z3="4.24189"
                           zFract="0.19090414"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.39373"
                           xFract="0.75755095"
                           y3="6.31319"
                           yFract="0.74800829"
                           z3="6.4026"
                           zFract="0.28814581"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25712"
                           xFract="0.5043981"
                           y3="2.22748"
                           yFract="0.26391943"
                           z3="8.40318"
                           zFract="0.37818092"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00197"
                           xFract="-0.00023341"
                           y3="2.11022"
                           yFract="0.25002607"
                           z3="4.20931"
                           zFract="0.18943789"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11715"
                           xFract="0.25084716"
                           y3="-0.00561"
                           yFract="-0.00066469"
                           z3="4.21391"
                           zFract="0.18964491"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.01499"
                           xFract="0.23874289"
                           y3="-0.01688"
                           yFract="-0.0020"
                           z3="8.44157"
                           zFract="0.37990864"/>
                     <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="0.1236"
                           xFract="0.01464455"
                           y3="1.96525"
                           yFract="0.23284953"
                           z3="6.38295"
                           zFract="0.28726148"/>
                     <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="2.19074"
                           xFract="0.25956635"
                           y3="-0.00841"
                           yFract="-0.00099645"
                           z3="6.38459"
                           zFract="0.28733528"/>
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                           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="0.0112"
                           xFract="0.00132701"
                           y3="0.08847"
                           yFract="0.01048223"
                           z3="4.40938"
                           zFract="0.19844194"/>
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                           id="a48"
                           x3="-0.04691"
                           xFract="-0.00555806"
                           y3="0.0964"
                           yFract="0.0114218"
                           z3="8.39304"
                           zFract="0.37772457"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25634123"
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                           yFract="0.25210308"
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                           yFract="0.2491718"
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           yFract="0.24887678"
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                           zFract="0.28657111"/>
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                     <bond atomRefs2="a37 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <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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                  <atomArray>
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                           xFract="0.50418602"
                           y3="0.02097"
                           yFract="0.0024846"
                           z3="10.03582"
                           zFract="0.45165707"/>
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                           xFract="0.4992737"
                           y3="4.25216"
                           yFract="0.50381043"
                           z3="6.34752"
                           zFract="0.28566697"/>
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                           x3="-0.02302"
                           xFract="-0.00272749"
                           y3="2.11582"
                           yFract="0.25068957"
                           z3="8.4278"
                           zFract="0.37928893"/>
                     <atom elementType="Ni"
                           id="a4"
                           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="2.07019"
                           xFract="0.24528318"
                           y3="4.22212"
                           yFract="0.50025118"
                           z3="8.41111"
                           zFract="0.3785378"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3832"
                           xFract="0.75630332"
                           y3="-0.00525"
                           yFract="-0.00062204"
                           z3="8.50531"
                           zFract="0.38277723"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10541"
                           xFract="0.24945616"
                           y3="2.10633"
                           yFract="0.24956517"
                           z3="6.36153"
                           zFract="0.28629748"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00268"
                           xFract="-0.00031754"
                           y3="0.01365"
                           yFract="0.0016173"
                           z3="6.36712"
                           zFract="0.28654905"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11824"
                           xFract="0.2509763"
                           y3="4.19919"
                           yFract="0.49753436"
                           z3="4.23651"
                           zFract="0.19066202"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06642"
                           xFract="0.24483649"
                           y3="6.34107"
                           yFract="0.75131161"
                           z3="6.35607"
                           zFract="0.28605176"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30785"
                           xFract="0.74737559"
                           y3="4.22458"
                           yFract="0.50054265"
                           z3="4.23251"
                           zFract="0.190482"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24132"
                           xFract="0.50252607"
                           y3="6.35245"
                           yFract="0.75265995"
                           z3="4.26122"
                           zFract="0.19177408"/>
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                           id="a21"
                           x3="4.25183"
                           xFract="0.50377133"
                           y3="6.2864"
                           yFract="0.74483412"
                           z3="8.4453"
                           zFract="0.38007651"/>
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                           id="a22"
                           x3="6.35914"
                           xFract="0.75345261"
                           y3="2.1595"
                           yFract="0.25586493"
                           z3="6.34249"
                           zFract="0.28544059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36712"
                           xFract="0.7543981"
                           y3="4.24609"
                           yFract="0.50309123"
                           z3="8.59478"
                           zFract="0.38680378"/>
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                           id="a26"
                           x3="-0.00377"
                           xFract="-0.00044668"
                           y3="6.27545"
                           yFract="0.74353673"
                           z3="8.60008"
                           zFract="0.3870423"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05492"
                           xFract="-0.00650711"
                           y3="4.22381"
                           yFract="0.50045142"
                           z3="6.33816"
                           zFract="0.28524572"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02028"
                           xFract="-0.00240284"
                           y3="6.35432"
                           yFract="0.75288152"
                           z3="4.2045"
                           zFract="0.18922142"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23873"
                           xFract="0.50221919"
                           y3="2.08408"
                           yFract="0.24692891"
                           z3="4.21751"
                           zFract="0.18980693"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26003"
                           xFract="0.50474289"
                           y3="0.02589"
                           yFract="0.00306754"
                           z3="6.2941"
                           zFract="0.28326283"/>
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                           id="a31"
                           x3="6.31514"
                           xFract="0.74823934"
                           y3="-0.02098"
                           yFract="-0.00248578"
                           z3="4.24484"
                           zFract="0.1910369"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.39136"
                           xFract="0.75727014"
                           y3="6.3146"
                           yFract="0.74817536"
                           z3="6.40742"
                           zFract="0.28836274"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25608"
                           xFract="0.50427488"
                           y3="2.22534"
                           yFract="0.26366588"
                           z3="8.40932"
                           zFract="0.37845725"/>
                     <atom elementType="Zn"
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                           xFract="-0.00009242"
                           y3="2.10711"
                           yFract="0.24965758"
                           z3="4.20811"
                           zFract="0.18938389"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11932"
                           xFract="0.25110427"
                           y3="-0.00509"
                           yFract="-0.00060308"
                           z3="4.21615"
                           zFract="0.18974572"/>
                     <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"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0199"
                           xFract="0.23932464"
                           y3="-0.01714"
                           yFract="-0.00203081"
                           z3="8.4478"
                           zFract="0.38018902"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.12583"
                           xFract="0.01490877"
                           y3="1.96231"
                           yFract="0.23250118"
                           z3="6.38492"
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                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a55" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
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                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
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                     <bond atomRefs2="a32 a73" order="S"/>
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                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" 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.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25536"
                           xFract="0.50418957"
                           y3="0.02079"
                           yFract="0.00246327"
                           z3="10.05363"
                           zFract="0.4524586"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21707"
                           xFract="0.49965284"
                           y3="4.25273"
                           yFract="0.50387796"
                           z3="6.35012"
                           zFract="0.28578398"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02321"
                           xFract="-0.00275"
                           y3="2.11523"
                           yFract="0.25061967"
                           z3="8.42792"
                           zFract="0.37929433"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.06755"
                           xFract="0.24497038"
                           y3="4.22286"
                           yFract="0.50033886"
                           z3="8.41157"
                           zFract="0.37855851"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.37995"
                           xFract="0.75591825"
                           y3="-0.00495"
                           yFract="-0.00058649"
                           z3="8.51109"
                           zFract="0.38303735"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10589"
                           xFract="0.24951303"
                           y3="2.10713"
                           yFract="0.24965995"
                           z3="6.36082"
                           zFract="0.28626553"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00191"
                           xFract="-0.0002263"
                           y3="0.01046"
                           yFract="0.00123934"
                           z3="6.36319"
                           zFract="0.28637219"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11823"
                           xFract="0.25097512"
                           y3="4.20075"
                           yFract="0.49771919"
                           z3="4.23684"
                           zFract="0.19067687"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06586"
                           xFract="0.24477014"
                           y3="6.34237"
                           yFract="0.75146564"
                           z3="6.35912"
                           zFract="0.28618902"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30634"
                           xFract="0.74719668"
                           y3="4.2261"
                           yFract="0.50072275"
                           z3="4.23247"
                           zFract="0.1904802"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24216"
                           xFract="0.50262559"
                           y3="6.35336"
                           yFract="0.75276777"
                           z3="4.26356"
                           zFract="0.19187939"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25111"
                           xFract="0.50368602"
                           y3="6.28698"
                           yFract="0.74490284"
                           z3="8.44973"
                           zFract="0.38027588"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35823"
                           xFract="0.75334479"
                           y3="2.1609"
                           yFract="0.25603081"
                           z3="6.34323"
                           zFract="0.2854739"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.36818"
                           xFract="0.7545237"
                           y3="4.24616"
                           yFract="0.50309953"
                           z3="8.59329"
                           zFract="0.38673672"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00329"
                           xFract="-0.00038981"
                           y3="6.27497"
                           yFract="0.74347986"
                           z3="8.59921"
                           zFract="0.38700315"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05496"
                           xFract="-0.00651185"
                           y3="4.22461"
                           yFract="0.50054621"
                           z3="6.33626"
                           zFract="0.28516022"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02034"
                           xFract="-0.00240995"
                           y3="6.35348"
                           yFract="0.75278199"
                           z3="4.20544"
                           zFract="0.18926373"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23774"
                           xFract="0.5021019"
                           y3="2.08375"
                           yFract="0.24688981"
                           z3="4.21939"
                           zFract="0.18989154"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25787"
                           xFract="0.50448697"
                           y3="0.02632"
                           yFract="0.00311848"
                           z3="6.30084"
                           zFract="0.28356616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31424"
                           xFract="0.7481327"
                           y3="-0.0205"
                           yFract="-0.00242891"
                           z3="4.24681"
                           zFract="0.19112556"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.38979"
                           xFract="0.75708412"
                           y3="6.31554"
                           yFract="0.74828673"
                           z3="6.41062"
                           zFract="0.28850675"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25538"
                           xFract="0.50419194"
                           y3="2.22392"
                           yFract="0.26349763"
                           z3="8.41341"
                           zFract="0.37864131"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00002"
                           xFract="0.00000237"
                           y3="2.10505"
                           yFract="0.24941351"
                           z3="4.20731"
                           zFract="0.18934788"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12077"
                           xFract="0.25127607"
                           y3="-0.00473"
                           yFract="-0.00056043"
                           z3="4.21764"
                           zFract="0.18981278"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.02317"
                           xFract="0.23971209"
                           y3="-0.01732"
                           yFract="-0.00205213"
                           z3="8.45195"
                           zFract="0.38037579"/>
                     <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="0.12731"
                           xFract="0.01508412"
                           y3="1.96035"
                           yFract="0.23226896"
                           z3="6.38623"
                           zFract="0.28740909"/>
                     <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="2.19982"
                           xFract="0.26064218"
                           y3="-0.00391"
                           yFract="-0.00046327"
                           z3="6.39638"
                           zFract="0.28786589"/>
                     <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="0.01093"
                           xFract="0.00129502"
                           y3="0.10083"
                           yFract="0.01194668"
                           z3="4.42169"
                           zFract="0.19899595"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.03757"
                           xFract="-0.00445142"
                           y3="0.10079"
                           yFract="0.01194194"
                           z3="8.39725"
                           zFract="0.37791404"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
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                           xFract="0.25745261"
                           y3="2.13053"
                           yFract="0.25243246"
                           z3="4.25747"
                           zFract="0.19160531"/>
                     <atom elementType="O"
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                           x3="2.11966"
                           xFract="0.25114455"
                           y3="2.1029"
                           yFract="0.24915877"
                           z3="8.44369"
                           zFract="0.38000405"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.10899"
                           xFract="0.48684716"
                           y3="2.10215"
                           yFract="0.24906991"
                           z3="6.36906"
                           zFract="0.28663636"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74392417"
                           y3="-0.00029"
                           yFract="-0.00003436"
                           z3="6.47082"
                           zFract="0.29121602"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.20357"
                           xFract="0.49805332"
                           y3="-0.09072"
                           yFract="-0.01074882"
                           z3="4.12216"
                           zFract="0.18551575"/>
                     <atom elementType="O"
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                           x3="4.24328"
                           xFract="0.50275829"
                           y3="-0.08743"
                           yFract="-0.010359"
                           z3="9.08288"
                           zFract="0.40877048"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.28617"
                           xFract="0.74480687"
                           y3="2.12598"
                           yFract="0.25189336"
                           z3="4.24619"
                           zFract="0.19109766"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.33915"
                           xFract="0.75108412"
                           y3="2.08279"
                           yFract="0.24677607"
                           z3="8.41033"
                           zFract="0.3785027"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25508"
                           xFract="0.5041564"
                           y3="0.0198"
                           yFract="0.00234597"
                           z3="10.06789"
                           zFract="0.45310036"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21506"
                           xFract="0.49941469"
                           y3="4.25233"
                           yFract="0.50383057"
                           z3="6.35411"
                           zFract="0.28596355"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02198"
                           xFract="-0.00260427"
                           y3="2.11486"
                           yFract="0.25057583"
                           z3="8.42777"
                           zFract="0.37928758"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.06703"
                           xFract="0.24490877"
                           y3="4.22357"
                           yFract="0.50042299"
                           z3="8.41198"
                           zFract="0.37857696"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38164"
                           xFract="0.75611848"
                           y3="-0.00427"
                           yFract="-0.00050592"
                           z3="8.51479"
                           zFract="0.38320387"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10796"
                           xFract="0.24975829"
                           y3="2.10821"
                           yFract="0.24978791"
                           z3="6.3620"
                           zFract="0.28631863"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00227"
                           xFract="-0.00026896"
                           y3="0.01786"
                           yFract="0.00211611"
                           z3="6.37226"
                           zFract="0.28678038"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11993"
                           xFract="0.25117654"
                           y3="4.20225"
                           yFract="0.49789692"
                           z3="4.23815"
                           zFract="0.19073582"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06649"
                           xFract="0.24484479"
                           y3="6.34185"
                           yFract="0.75140403"
                           z3="6.3620"
                           zFract="0.28631863"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30515"
                           xFract="0.74705569"
                           y3="4.22805"
                           yFract="0.50095379"
                           z3="4.23238"
                           zFract="0.19047615"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24222"
                           xFract="0.5026327"
                           y3="6.3522"
                           yFract="0.75263033"
                           z3="4.26614"
                           zFract="0.1919955"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25055"
                           xFract="0.50361967"
                           y3="6.28409"
                           yFract="0.74456043"
                           z3="8.45172"
                           zFract="0.38036544"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35787"
                           xFract="0.75330213"
                           y3="2.16087"
                           yFract="0.25602725"
                           z3="6.34396"
                           zFract="0.28550675"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37003"
                           xFract="0.75474289"
                           y3="4.24597"
                           yFract="0.50307701"
                           z3="8.59364"
                           zFract="0.38675248"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00366"
                           xFract="-0.00043365"
                           y3="6.27443"
                           yFract="0.74341588"
                           z3="8.60092"
                           zFract="0.38708011"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.0548"
                           xFract="-0.00649289"
                           y3="4.22505"
                           yFract="0.50059834"
                           z3="6.33607"
                           zFract="0.28515167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01938"
                           xFract="-0.00229621"
                           y3="6.3523"
                           yFract="0.75264218"
                           z3="4.20593"
                           zFract="0.18928578"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23674"
                           xFract="0.50198341"
                           y3="2.08531"
                           yFract="0.24707464"
                           z3="4.21886"
                           zFract="0.18986769"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25746"
                           xFract="0.50443839"
                           y3="0.02767"
                           yFract="0.00327844"
                           z3="6.30319"
                           zFract="0.28367192"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31326"
                           xFract="0.74801659"
                           y3="-0.01908"
                           yFract="-0.00226066"
                           z3="4.24957"
                           zFract="0.19124977"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.38989"
                           xFract="0.75709597"
                           y3="6.31714"
                           yFract="0.7484763"
                           z3="6.41373"
                           zFract="0.28864671"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25453"
                           xFract="0.50409123"
                           y3="2.22603"
                           yFract="0.26374763"
                           z3="8.41563"
                           zFract="0.37874122"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00086"
                           xFract="0.0001019"
                           y3="2.10554"
                           yFract="0.24947156"
                           z3="4.2084"
                           zFract="0.18939694"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12248"
                           xFract="0.25147867"
                           y3="-0.0042"
                           yFract="-0.00049763"
                           z3="4.21762"
                           zFract="0.18981188"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.02362"
                           xFract="0.2397654"
                           y3="-0.01713"
                           yFract="-0.00202962"
                           z3="8.45593"
                           zFract="0.38055491"/>
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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="0.12879"
                           xFract="0.01525948"
                           y3="1.95306"
                           yFract="0.23140521"
                           z3="6.38829"
                           zFract="0.2875018"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26080332"
                           y3="-0.00308"
                           yFract="-0.00036493"
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                           zFract="0.28801305"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00125474"
                           y3="0.10129"
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                           zFract="0.19906571"/>
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                           xFract="-0.0045545"
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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.37">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50410782"
                           y3="0.01831"
                           yFract="0.00216943"
                           z3="10.08927"
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                           xFract="0.49905924"
                           y3="4.25172"
                           yFract="0.50375829"
                           z3="6.36011"
                           zFract="0.28623357"/>
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                           x3="-0.02013"
                           xFract="-0.00238507"
                           y3="2.11431"
                           yFract="0.25051066"
                           z3="8.42754"
                           zFract="0.37927723"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06624"
                           xFract="0.24481517"
                           y3="4.22463"
                           yFract="0.50054858"
                           z3="8.41259"
                           zFract="0.37860441"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38419"
                           xFract="0.75642062"
                           y3="-0.00326"
                           yFract="-0.00038626"
                           z3="8.52034"
                           zFract="0.38345365"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11106"
                           xFract="0.25012559"
                           y3="2.10984"
                           yFract="0.24998104"
                           z3="6.36376"
                           zFract="0.28639784"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00282"
                           xFract="-0.00033412"
                           y3="0.02897"
                           yFract="0.00343246"
                           z3="6.38587"
                           zFract="0.28739289"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12248"
                           xFract="0.25147867"
                           y3="4.2045"
                           yFract="0.49816351"
                           z3="4.24013"
                           zFract="0.19082493"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06743"
                           xFract="0.24495616"
                           y3="6.34106"
                           yFract="0.75131043"
                           z3="6.36631"
                           zFract="0.2865126"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30336"
                           xFract="0.7468436"
                           y3="4.23098"
                           yFract="0.50130095"
                           z3="4.23226"
                           zFract="0.19047075"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2423"
                           xFract="0.50264218"
                           y3="6.35045"
                           yFract="0.75242299"
                           z3="4.2700"
                           zFract="0.19216922"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24973"
                           xFract="0.50352251"
                           y3="6.27975"
                           yFract="0.74404621"
                           z3="8.4547"
                           zFract="0.38049955"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35733"
                           xFract="0.75323815"
                           y3="2.16081"
                           yFract="0.25602014"
                           z3="6.34504"
                           zFract="0.28555536"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.3728"
                           xFract="0.75507109"
                           y3="4.24569"
                           yFract="0.50304384"
                           z3="8.59417"
                           zFract="0.38677633"/>
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                           id="a26"
                           x3="-0.0042"
                           xFract="-0.00049763"
                           y3="6.27362"
                           yFract="0.74331991"
                           z3="8.6035"
                           zFract="0.38719622"/>
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                           id="a27"
                           x3="-0.05456"
                           xFract="-0.00646445"
                           y3="4.22572"
                           yFract="0.50067773"
                           z3="6.33578"
                           zFract="0.28513861"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01794"
                           xFract="-0.00212559"
                           y3="6.35054"
                           yFract="0.75243365"
                           z3="4.20666"
                           zFract="0.18931863"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23523"
                           xFract="0.5018045"
                           y3="2.08763"
                           yFract="0.24734953"
                           z3="4.21807"
                           zFract="0.18983213"/>
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                           id="a30"
                           x3="4.25685"
                           xFract="0.50436611"
                           y3="0.02969"
                           yFract="0.00351777"
                           z3="6.30671"
                           zFract="0.28383033"/>
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                           id="a31"
                           x3="6.31179"
                           xFract="0.74784242"
                           y3="-0.01696"
                           yFract="-0.00200948"
                           z3="4.25373"
                           zFract="0.19143699"/>
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                           id="a32"
                           x3="6.39006"
                           xFract="0.75711611"
                           y3="6.31954"
                           yFract="0.74876066"
                           z3="6.4184"
                           zFract="0.28885689"/>
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                           id="a33"
                           x3="4.25324"
                           xFract="0.50393839"
                           y3="2.22918"
                           yFract="0.26412085"
                           z3="8.41897"
                           zFract="0.37889154"/>
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                           xFract="0.00025355"
                           y3="2.10628"
                           yFract="0.24955924"
                           z3="4.21003"
                           zFract="0.1894703"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="2.12504"
                           xFract="0.25178199"
                           y3="-0.00341"
                           yFract="-0.00040403"
                           z3="4.21759"
                           zFract="0.18981053"/>
                     <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"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
                           x3="2.0243"
                           xFract="0.23984597"
                           y3="-0.01685"
                           yFract="-0.00199645"
                           z3="8.4619"
                           zFract="0.38082358"/>
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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="0.13101"
                           xFract="0.01552251"
                           y3="1.94213"
                           yFract="0.23011019"
                           z3="6.39138"
                           zFract="0.28764086"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26104621"
                           y3="-0.00184"
                           yFract="-0.00021801"
                           z3="6.40457"
                           zFract="0.28823447"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.01009"
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                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
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                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a55" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" 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.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25416"
                           xFract="0.50404739"
                           y3="0.01615"
                           yFract="0.00191351"
                           z3="10.09222"
                           zFract="0.45419532"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21146"
                           xFract="0.49898815"
                           y3="4.25131"
                           yFract="0.50370972"
                           z3="6.36208"
                           zFract="0.28632223"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01885"
                           xFract="-0.00223341"
                           y3="2.11586"
                           yFract="0.25069431"
                           z3="8.42799"
                           zFract="0.37929748"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.06626"
                           xFract="0.24481754"
                           y3="4.22505"
                           yFract="0.50059834"
                           z3="8.41352"
                           zFract="0.37864626"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38552"
                           xFract="0.7565782"
                           y3="-0.00288"
                           yFract="-0.00034123"
                           z3="8.52346"
                           zFract="0.38359406"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11289"
                           xFract="0.25034242"
                           y3="2.10994"
                           yFract="0.24999289"
                           z3="6.36554"
                           zFract="0.28647795"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00293"
                           xFract="-0.00034716"
                           y3="0.03037"
                           yFract="0.00359834"
                           z3="6.39035"
                           zFract="0.28759451"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12406"
                           xFract="0.25166588"
                           y3="4.20544"
                           yFract="0.49827488"
                           z3="4.24112"
                           zFract="0.19086949"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06755"
                           xFract="0.24497038"
                           y3="6.3410"
                           yFract="0.75130332"
                           z3="6.36875"
                           zFract="0.28662241"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30294"
                           xFract="0.74679384"
                           y3="4.2323"
                           yFract="0.50145735"
                           z3="4.23231"
                           zFract="0.190473"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24229"
                           xFract="0.502641"
                           y3="6.34972"
                           yFract="0.75233649"
                           z3="4.27221"
                           zFract="0.19226868"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24952"
                           xFract="0.50349763"
                           y3="6.27762"
                           yFract="0.74379384"
                           z3="8.45693"
                           zFract="0.38059991"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35721"
                           xFract="0.75322393"
                           y3="2.16071"
                           yFract="0.25600829"
                           z3="6.3457"
                           zFract="0.28558506"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37431"
                           xFract="0.75525"
                           y3="4.24539"
                           yFract="0.50300829"
                           z3="8.5950"
                           zFract="0.38681368"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00468"
                           xFract="-0.0005545"
                           y3="6.27303"
                           yFract="0.74325"
                           z3="8.60566"
                           zFract="0.38729343"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05478"
                           xFract="-0.00649052"
                           y3="4.22603"
                           yFract="0.50071445"
                           z3="6.33619"
                           zFract="0.28515707"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01706"
                           xFract="-0.00202133"
                           y3="6.35032"
                           yFract="0.75240758"
                           z3="4.20753"
                           zFract="0.18935779"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23489"
                           xFract="0.50176422"
                           y3="2.0895"
                           yFract="0.24757109"
                           z3="4.21723"
                           zFract="0.18979433"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2566"
                           xFract="0.50433649"
                           y3="0.03056"
                           yFract="0.00362085"
                           z3="6.30784"
                           zFract="0.28388119"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31157"
                           xFract="0.74781635"
                           y3="-0.0155"
                           yFract="-0.00183649"
                           z3="4.25615"
                           zFract="0.1915459"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.39115"
                           xFract="0.75724526"
                           y3="6.32068"
                           yFract="0.74889573"
                           z3="6.42084"
                           zFract="0.2889667"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25303"
                           xFract="0.50391351"
                           y3="2.23048"
                           yFract="0.26427488"
                           z3="8.42093"
                           zFract="0.37897975"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00258"
                           xFract="0.00030569"
                           y3="2.10645"
                           yFract="0.24957938"
                           z3="4.21125"
                           zFract="0.1895252"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12552"
                           xFract="0.25183886"
                           y3="-0.00288"
                           yFract="-0.00034123"
                           z3="4.21793"
                           zFract="0.18982583"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.02489"
                           xFract="0.23991588"
                           y3="-0.01659"
                           yFract="-0.00196564"
                           z3="8.46528"
                           zFract="0.3809757"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.13192"
                           xFract="0.01563033"
                           y3="1.93956"
                           yFract="0.22980569"
                           z3="6.39387"
                           zFract="0.28775293"/>
                     <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="2.20402"
                           xFract="0.26113981"
                           y3="-0.00103"
                           yFract="-0.00012204"
                           z3="6.40682"
                           zFract="0.28833573"/>
                     <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="0.00961"
                           xFract="0.00113863"
                           y3="0.10223"
                           yFract="0.01211256"
                           z3="4.42813"
                           zFract="0.19928578"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00488981"
                           y3="0.10485"
                           yFract="0.01242299"
                           z3="8.39155"
                           zFract="0.37765752"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2586173"
                           y3="2.13488"
                           yFract="0.25294787"
                           z3="4.25994"
                           zFract="0.19171647"/>
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                           xFract="0.25211256"
                           y3="2.10748"
                           yFract="0.24970142"
                           z3="8.45737"
                           zFract="0.38061971"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.48772038"
                           y3="2.10662"
                           yFract="0.24959953"
                           z3="6.37707"
                           zFract="0.28699685"/>
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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="0.74238981"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49847275"
                           y3="-0.09446"
                           yFract="-0.01119194"
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                           xFract="0.50212915"
                           y3="-0.0956"
                           yFract="-0.01132701"
                           z3="9.12497"
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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="6.27714"
                           xFract="0.74373697"
                           y3="2.13236"
                           yFract="0.25264929"
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                     <atom elementType="O"
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                           x3="6.34064"
                           xFract="0.75126066"
                           y3="2.08243"
                           yFract="0.24673341"
                           z3="8.42265"
                           zFract="0.37905716"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01808"
                           xFract="0.00214218"
                           y3="6.51251"
                           yFract="0.77162441"
                           z3="6.25515"
                           zFract="0.2815099"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.20788"
                           xFract="0.26159716"
                           y3="4.2210"
                           yFract="0.50011848"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.40">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.49829739"
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                           yFract="0.0000"
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                           yFract="0.50150592"
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                           yFract="0.75245379"
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                           y3="2.09057"
                           yFract="0.24769787"
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                           zFract="0.18977093"/>
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                  </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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                           id="a1"
                           x3="4.25308"
                           xFract="0.50391943"
                           y3="0.01258"
                           yFract="0.00149052"
                           z3="10.10621"
                           zFract="0.45482493"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21403"
                           xFract="0.49929265"
                           y3="4.25101"
                           yFract="0.50367417"
                           z3="6.36165"
                           zFract="0.28630288"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01664"
                           xFract="-0.00197156"
                           y3="2.12257"
                           yFract="0.25148934"
                           z3="8.43044"
                           zFract="0.37940774"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.06723"
                           xFract="0.24493246"
                           y3="4.22539"
                           yFract="0.50063863"
                           z3="8.41683"
                           zFract="0.37879523"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38632"
                           xFract="0.75667299"
                           y3="-0.00278"
                           yFract="-0.00032938"
                           z3="8.52999"
                           zFract="0.38388794"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11604"
                           xFract="0.25071564"
                           y3="2.10807"
                           yFract="0.24977133"
                           z3="6.37049"
                           zFract="0.28670072"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00245"
                           xFract="-0.00029028"
                           y3="0.02089"
                           yFract="0.00247512"
                           z3="6.38847"
                           zFract="0.2875099"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12669"
                           xFract="0.25197749"
                           y3="4.20621"
                           yFract="0.49836611"
                           z3="4.24242"
                           zFract="0.19092799"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06667"
                           xFract="0.24486611"
                           y3="6.34223"
                           yFract="0.75144905"
                           z3="6.37319"
                           zFract="0.28682223"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30383"
                           xFract="0.74689929"
                           y3="4.23395"
                           yFract="0.50165284"
                           z3="4.23249"
                           zFract="0.1904811"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="4.24244"
                           xFract="0.50265877"
                           y3="6.34978"
                           yFract="0.7523436"
                           z3="4.27609"
                           zFract="0.19244329"/>
                     <atom elementType="Mg"
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                           x3="4.24975"
                           xFract="0.50352488"
                           y3="6.27585"
                           yFract="0.74358412"
                           z3="8.46291"
                           zFract="0.38086904"/>
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                           id="a22"
                           x3="6.35747"
                           xFract="0.75325474"
                           y3="2.16054"
                           yFract="0.25598815"
                           z3="6.3474"
                           zFract="0.28566157"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.37658"
                           xFract="0.75551896"
                           y3="4.24444"
                           yFract="0.50289573"
                           z3="8.59768"
                           zFract="0.38693429"/>
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                           id="a26"
                           x3="-0.00595"
                           xFract="-0.00070498"
                           y3="6.2718"
                           yFract="0.74310427"
                           z3="8.61122"
                           zFract="0.38754365"/>
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                           id="a27"
                           x3="-0.05609"
                           xFract="-0.00664573"
                           y3="4.22644"
                           yFract="0.50076303"
                           z3="6.33789"
                           zFract="0.28523357"/>
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                           id="a28"
                           x3="-0.0156"
                           xFract="-0.00184834"
                           y3="6.35188"
                           yFract="0.75259242"
                           z3="4.20999"
                           zFract="0.1894685"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23554"
                           xFract="0.50184123"
                           y3="2.09378"
                           yFract="0.2480782"
                           z3="4.21518"
                           zFract="0.18970207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25603"
                           xFract="0.50426896"
                           y3="0.03115"
                           yFract="0.00369076"
                           z3="6.30854"
                           zFract="0.28391269"/>
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                           id="a31"
                           x3="6.31265"
                           xFract="0.74794431"
                           y3="-0.01243"
                           yFract="-0.00147275"
                           z3="4.26034"
                           zFract="0.19173447"/>
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                           id="a32"
                           x3="6.39505"
                           xFract="0.75770735"
                           y3="6.3220"
                           yFract="0.74905213"
                           z3="6.4248"
                           zFract="0.28914491"/>
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                           id="a33"
                           x3="4.25412"
                           xFract="0.50404265"
                           y3="2.23064"
                           yFract="0.26429384"
                           z3="8.42547"
                           zFract="0.37918407"/>
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                           x3="0.00267"
                           xFract="0.00031635"
                           y3="2.10552"
                           yFract="0.24946919"
                           z3="4.21383"
                           zFract="0.18964131"/>
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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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                           x3="2.12412"
                           xFract="0.25167299"
                           y3="-0.0017"
                           yFract="-0.00020142"
                           z3="4.21957"
                           zFract="0.18989964"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a37 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.25147"
                           xFract="0.50372867"
                           y3="0.00722"
                           yFract="0.00085545"
                           z3="10.12718"
                           zFract="0.45576868"/>
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                           x3="4.2179"
                           xFract="0.49975118"
                           y3="4.25055"
                           yFract="0.50361967"
                           z3="6.3610"
                           zFract="0.28627363"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01331"
                           xFract="-0.00157701"
                           y3="2.13263"
                           yFract="0.25268128"
                           z3="8.43412"
                           zFract="0.37957336"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.06868"
                           xFract="0.24510427"
                           y3="4.22589"
                           yFract="0.50069787"
                           z3="8.42179"
                           zFract="0.37901845"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38753"
                           xFract="0.75681635"
                           y3="-0.00263"
                           yFract="-0.00031161"
                           z3="8.53977"
                           zFract="0.38432808"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12077"
                           xFract="0.25127607"
                           y3="2.10526"
                           yFract="0.24943839"
                           z3="6.37793"
                           zFract="0.28703555"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00173"
                           xFract="-0.00020498"
                           y3="0.00668"
                           yFract="0.00079147"
                           z3="6.38565"
                           zFract="0.28738299"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13065"
                           xFract="0.25244668"
                           y3="4.20738"
                           yFract="0.49850474"
                           z3="4.24437"
                           zFract="0.19101575"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06534"
                           xFract="0.24470853"
                           y3="6.34407"
                           yFract="0.75166706"
                           z3="6.37986"
                           zFract="0.28712241"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30517"
                           xFract="0.74705806"
                           y3="4.23643"
                           yFract="0.50194668"
                           z3="4.23277"
                           zFract="0.1904937"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24266"
                           xFract="0.50268483"
                           y3="6.34985"
                           yFract="0.7523519"
                           z3="4.28191"
                           zFract="0.19270522"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2501"
                           xFract="0.50356635"
                           y3="6.27321"
                           yFract="0.74327133"
                           z3="8.47186"
                           zFract="0.38127183"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35785"
                           xFract="0.75329976"
                           y3="2.16029"
                           yFract="0.25595853"
                           z3="6.34994"
                           zFract="0.28577588"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37999"
                           xFract="0.75592299"
                           y3="4.24303"
                           yFract="0.50272867"
                           z3="8.60171"
                           zFract="0.38711566"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00784"
                           xFract="-0.00092891"
                           y3="6.26996"
                           yFract="0.74288626"
                           z3="8.61955"
                           zFract="0.38791854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05805"
                           xFract="-0.00687796"
                           y3="4.22706"
                           yFract="0.50083649"
                           z3="6.34045"
                           zFract="0.28534878"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01342"
                           xFract="-0.00159005"
                           y3="6.35422"
                           yFract="0.75286967"
                           z3="4.21369"
                           zFract="0.18963501"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23652"
                           xFract="0.50195735"
                           y3="2.10021"
                           yFract="0.24884005"
                           z3="4.2121"
                           zFract="0.18956346"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25517"
                           xFract="0.50416706"
                           y3="0.03202"
                           yFract="0.00379384"
                           z3="6.30957"
                           zFract="0.28395905"/>
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                           id="a31"
                           x3="6.31427"
                           xFract="0.74813626"
                           y3="-0.00783"
                           yFract="-0.00092773"
                           z3="4.26662"
                           zFract="0.1920171"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.40088"
                           xFract="0.7583981"
                           y3="6.32398"
                           yFract="0.74928673"
                           z3="6.43074"
                           zFract="0.28941224"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25577"
                           xFract="0.50423815"
                           y3="2.23088"
                           yFract="0.26432227"
                           z3="8.43229"
                           zFract="0.379491"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00281"
                           xFract="0.00033294"
                           y3="2.10413"
                           yFract="0.2493045"
                           z3="4.21768"
                           zFract="0.18981458"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12202"
                           xFract="0.25142417"
                           y3="0.00006"
                           yFract="0.00000711"
                           z3="4.22204"
                           zFract="0.1900108"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.03008"
                           xFract="0.24053081"
                           y3="-0.01463"
                           yFract="-0.00173341"
                           z3="8.48117"
                           zFract="0.38169082"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.13377"
                           xFract="0.01584953"
                           y3="1.95085"
                           yFract="0.23114336"
                           z3="6.41001"
                           zFract="0.2884793"/>
                     <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="2.2060"
                           xFract="0.26137441"
                           y3="0.00397"
                           yFract="0.00047038"
                           z3="6.41523"
                           zFract="0.28871422"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00676"
                           xFract="0.00080095"
                           y3="0.10498"
                           yFract="0.01243839"
                           z3="4.44928"
                           zFract="0.20023762"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00590047"
                           y3="0.10374"
                           yFract="0.01229147"
                           z3="8.3962"
                           zFract="0.37786679"/>
                     <atom elementType="O"
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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="2.1905"
                           xFract="0.25953791"
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                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a48" 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.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25194"
                           xFract="0.50378436"
                           y3="0.00897"
                           yFract="0.0010628"
                           z3="10.11901"
                           zFract="0.45540099"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21648"
                           xFract="0.49958294"
                           y3="4.25162"
                           yFract="0.50374645"
                           z3="6.36108"
                           zFract="0.28627723"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01531"
                           xFract="-0.00181398"
                           y3="2.12677"
                           yFract="0.25198697"
                           z3="8.43274"
                           zFract="0.37951125"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.06909"
                           xFract="0.24515284"
                           y3="4.22582"
                           yFract="0.50068957"
                           z3="8.4203"
                           zFract="0.3789514"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38603"
                           xFract="0.75663863"
                           y3="-0.00275"
                           yFract="-0.00032583"
                           z3="8.53617"
                           zFract="0.38416607"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11812"
                           xFract="0.25096209"
                           y3="2.10652"
                           yFract="0.24958768"
                           z3="6.37521"
                           zFract="0.28691314"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00184"
                           xFract="-0.00021801"
                           y3="0.01907"
                           yFract="0.00225948"
                           z3="6.38896"
                           zFract="0.28753195"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12811"
                           xFract="0.25214573"
                           y3="4.20653"
                           yFract="0.49840403"
                           z3="4.24379"
                           zFract="0.19098965"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06614"
                           xFract="0.24480332"
                           y3="6.3434"
                           yFract="0.75158768"
                           z3="6.37715"
                           zFract="0.28700045"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30555"
                           xFract="0.74710308"
                           y3="4.2354"
                           yFract="0.50182464"
                           z3="4.23277"
                           zFract="0.1904937"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24282"
                           xFract="0.50270379"
                           y3="6.35071"
                           yFract="0.75245379"
                           z3="4.27929"
                           zFract="0.19258731"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25007"
                           xFract="0.5035628"
                           y3="6.27528"
                           yFract="0.74351659"
                           z3="8.46808"
                           zFract="0.38110171"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3583"
                           xFract="0.75335308"
                           y3="2.16005"
                           yFract="0.25593009"
                           z3="6.3498"
                           zFract="0.28576958"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37792"
                           xFract="0.75567773"
                           y3="4.24334"
                           yFract="0.5027654"
                           z3="8.60052"
                           zFract="0.38706211"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00735"
                           xFract="-0.00087085"
                           y3="6.27117"
                           yFract="0.74302962"
                           z3="8.61723"
                           zFract="0.38781413"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05717"
                           xFract="-0.0067737"
                           y3="4.22641"
                           yFract="0.50075948"
                           z3="6.33895"
                           zFract="0.28528128"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01452"
                           xFract="-0.00172038"
                           y3="6.35298"
                           yFract="0.75272275"
                           z3="4.21155"
                           zFract="0.1895387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23615"
                           xFract="0.50191351"
                           y3="2.09718"
                           yFract="0.24848104"
                           z3="4.21379"
                           zFract="0.18963951"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25542"
                           xFract="0.50419668"
                           y3="0.03122"
                           yFract="0.00369905"
                           z3="6.30919"
                           zFract="0.28394194"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31338"
                           xFract="0.74803081"
                           y3="-0.00966"
                           yFract="-0.00114455"
                           z3="4.26359"
                           zFract="0.19188074"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.39771"
                           xFract="0.75802251"
                           y3="6.32266"
                           yFract="0.74913033"
                           z3="6.42859"
                           zFract="0.28931548"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25588"
                           xFract="0.50425118"
                           y3="2.22976"
                           yFract="0.26418957"
                           z3="8.43022"
                           zFract="0.37939784"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00272"
                           xFract="0.00032227"
                           y3="2.10466"
                           yFract="0.2493673"
                           z3="4.21652"
                           zFract="0.18976238"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12306"
                           xFract="0.25154739"
                           y3="-0.00043"
                           yFract="-0.00005095"
                           z3="4.22117"
                           zFract="0.18997165"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.02824"
                           xFract="0.2403128"
                           y3="-0.0147"
                           yFract="-0.00174171"
                           z3="8.4773"
                           zFract="0.38151665"/>
                     <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="0.13249"
                           xFract="0.01569787"
                           y3="1.94692"
                           yFract="0.23067773"
                           z3="6.40587"
                           zFract="0.28829298"/>
                     <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="2.20527"
                           xFract="0.26128791"
                           y3="0.00292"
                           yFract="0.00034597"
                           z3="6.41308"
                           zFract="0.28861746"/>
                     <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="0.00721"
                           xFract="0.00085427"
                           y3="0.10472"
                           yFract="0.01240758"
                           z3="4.44377"
                           zFract="0.19998965"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04629"
                           xFract="-0.0054846"
                           y3="0.1036"
                           yFract="0.01227488"
                           z3="8.39547"
                           zFract="0.37783393"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.18838"
                           xFract="0.25928673"
                           y3="2.13608"
                           yFract="0.25309005"
                           z3="4.26405"
                           zFract="0.19190144"/>
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                           xFract="0.25240995"
                           y3="2.11039"
                           yFract="0.25004621"
                           z3="8.46852"
                           zFract="0.38112151"/>
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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="0.48874171"
                           y3="2.11158"
                           yFract="0.2501872"
                           z3="6.38321"
                           zFract="0.28727318"/>
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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="0.74150829"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50177488"
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                           yFract="-0.01228555"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74312204"
                           y3="2.13522"
                           yFract="0.25298815"
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                           zFract="0.19095455"/>
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                           xFract="0.75094313"
                           y3="2.08111"
                           yFract="0.24657701"
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                           zFract="0.37968407"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00223815"
                           y3="6.52342"
                           yFract="0.77291706"
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                           zFract="0.28166427"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.20489"
                           xFract="0.26124289"
                           y3="4.22011"
                           yFract="0.50001303"
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                           zFract="0.28761611"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00039455"
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                           yFract="0.48859479"
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                           xFract="0.0011019"
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                           yFract="0.48740758"
                           z3="8.36783"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
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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.45">
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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="0.50365403"
                           y3="0.00566"
                           yFract="0.00067062"
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                           y3="4.2531"
                           yFract="0.5039218"
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                           xFract="-0.00177488"
                           y3="2.12809"
                           yFract="0.25214336"
                           z3="8.43467"
                           zFract="0.37959811"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="4.22631"
                           yFract="0.50074763"
                           z3="8.42361"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7564763"
                           y3="-0.0028"
                           yFract="-0.00033175"
                           z3="8.54145"
                           zFract="0.38440369"/>
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                           xFract="0.25105924"
                           y3="2.10543"
                           yFract="0.24945853"
                           z3="6.37925"
                           zFract="0.28709496"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00013744"
                           y3="0.02499"
                           yFract="0.0029609"
                           z3="6.39177"
                           zFract="0.28765842"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.12819"
                           xFract="0.25215521"
                           y3="4.20635"
                           yFract="0.4983827"
                           z3="4.24512"
                           zFract="0.1910495"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.0660"
                           xFract="0.24478673"
                           y3="6.3444"
                           yFract="0.75170616"
                           z3="6.38027"
                           zFract="0.28714086"/>
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                           x3="6.30792"
                           xFract="0.74738389"
                           y3="4.23651"
                           yFract="0.50195616"
                           z3="4.23311"
                           zFract="0.190509"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.50277133"
                           y3="6.35245"
                           yFract="0.75265995"
                           z3="4.28154"
                           zFract="0.19268857"/>
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                           x3="4.25045"
                           xFract="0.50360782"
                           y3="6.27595"
                           yFract="0.74359597"
                           z3="8.47198"
                           zFract="0.38127723"/>
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                           xFract="0.75351066"
                           y3="2.1593"
                           yFract="0.25584123"
                           z3="6.35267"
                           zFract="0.28589874"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7557109"
                           y3="4.24217"
                           yFract="0.50262678"
                           z3="8.60325"
                           zFract="0.38718497"/>
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                           xFract="-0.00103791"
                           y3="6.27118"
                           yFract="0.74303081"
                           z3="8.62313"
                           zFract="0.38807966"/>
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                           xFract="-0.00686374"
                           y3="4.22593"
                           yFract="0.50070261"
                           z3="6.33928"
                           zFract="0.28529613"/>
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                           id="a28"
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                           xFract="-0.00164692"
                           y3="6.35353"
                           yFract="0.75278791"
                           z3="4.21205"
                           zFract="0.18956121"/>
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                           id="a29"
                           x3="4.23667"
                           xFract="0.50197512"
                           y3="2.09937"
                           yFract="0.24874052"
                           z3="4.21319"
                           zFract="0.18961251"/>
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                           xFract="0.50412678"
                           y3="0.03078"
                           yFract="0.00364692"
                           z3="6.30976"
                           zFract="0.2839676"/>
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                           xFract="0.74807109"
                           y3="-0.00743"
                           yFract="-0.00088033"
                           z3="4.26562"
                           zFract="0.1919721"/>
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                           xFract="0.75816351"
                           y3="6.3226"
                           yFract="0.74912322"
                           z3="6.43188"
                           zFract="0.28946355"/>
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                           xFract="0.50451659"
                           y3="2.22793"
                           yFract="0.26397275"
                           z3="8.43472"
                           zFract="0.37960036"/>
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                           xFract="0.00032109"
                           y3="2.10395"
                           yFract="0.24928318"
                           z3="4.21909"
                           zFract="0.18987804"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
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                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
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                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
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                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a48" 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.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.24951"
                           xFract="0.50349645"
                           y3="0.00134"
                           yFract="0.00015877"
                           z3="10.13245"
                           zFract="0.45600585"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22001"
                           xFract="0.50000118"
                           y3="4.2547"
                           yFract="0.50411137"
                           z3="6.36041"
                           zFract="0.28624707"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01505"
                           xFract="-0.00178318"
                           y3="2.12864"
                           yFract="0.25220853"
                           z3="8.43684"
                           zFract="0.37969577"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.0746"
                           xFract="0.24580569"
                           y3="4.22686"
                           yFract="0.5008128"
                           z3="8.42678"
                           zFract="0.37924302"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38323"
                           xFract="0.75630687"
                           y3="-0.00303"
                           yFract="-0.000359"
                           z3="8.54651"
                           zFract="0.38463141"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11995"
                           xFract="0.25117891"
                           y3="2.10508"
                           yFract="0.24941706"
                           z3="6.38305"
                           zFract="0.28726598"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00088"
                           xFract="-0.00010427"
                           y3="0.03059"
                           yFract="0.00362441"
                           z3="6.39597"
                           zFract="0.28784743"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12791"
                           xFract="0.25212204"
                           y3="4.2061"
                           yFract="0.49835308"
                           z3="4.24662"
                           zFract="0.19111701"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06576"
                           xFract="0.24475829"
                           y3="6.34532"
                           yFract="0.75181517"
                           z3="6.38315"
                           zFract="0.28727048"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3103"
                           xFract="0.74766588"
                           y3="4.23761"
                           yFract="0.50208649"
                           z3="4.23364"
                           zFract="0.19053285"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24403"
                           xFract="0.50284716"
                           y3="6.35424"
                           yFract="0.75287204"
                           z3="4.28332"
                           zFract="0.19276868"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2508"
                           xFract="0.50364929"
                           y3="6.27682"
                           yFract="0.74369905"
                           z3="8.4753"
                           zFract="0.38142664"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36094"
                           xFract="0.75366588"
                           y3="2.15853"
                           yFract="0.25575"
                           z3="6.35589"
                           zFract="0.28604365"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3782"
                           xFract="0.7557109"
                           y3="4.24099"
                           yFract="0.50248697"
                           z3="8.60609"
                           zFract="0.38731278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01027"
                           xFract="-0.00121682"
                           y3="6.27154"
                           yFract="0.74307346"
                           z3="8.62911"
                           zFract="0.38834878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05834"
                           xFract="-0.00691232"
                           y3="4.22554"
                           yFract="0.5006564"
                           z3="6.33962"
                           zFract="0.28531143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01332"
                           xFract="-0.0015782"
                           y3="6.35405"
                           yFract="0.75284953"
                           z3="4.21255"
                           zFract="0.18958371"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2371"
                           xFract="0.50202607"
                           y3="2.10116"
                           yFract="0.24895261"
                           z3="4.2131"
                           zFract="0.18960846"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25429"
                           xFract="0.5040628"
                           y3="0.03033"
                           yFract="0.0035936"
                           z3="6.31051"
                           zFract="0.28400135"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31384"
                           xFract="0.74808531"
                           y3="-0.00541"
                           yFract="-0.000641"
                           z3="4.26734"
                           zFract="0.1920495"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.39996"
                           xFract="0.7582891"
                           y3="6.32276"
                           yFract="0.74914218"
                           z3="6.43527"
                           zFract="0.28961611"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26036"
                           xFract="0.50478199"
                           y3="2.22617"
                           yFract="0.26376422"
                           z3="8.43901"
                           zFract="0.37979343"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00274"
                           xFract="0.00032464"
                           y3="2.10365"
                           yFract="0.24924763"
                           z3="4.22137"
                           zFract="0.18998065"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12206"
                           xFract="0.25142891"
                           y3="0.00196"
                           yFract="0.00023223"
                           z3="4.22389"
                           zFract="0.19009406"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.02863"
                           xFract="0.240359"
                           y3="-0.01205"
                           yFract="-0.00142773"
                           z3="8.48601"
                           zFract="0.38190864"/>
                     <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="0.12992"
                           xFract="0.01539336"
                           y3="1.94889"
                           yFract="0.23091114"
                           z3="6.41387"
                           zFract="0.28865302"/>
                     <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="2.20553"
                           xFract="0.26131872"
                           y3="0.00633"
                           yFract="0.00075"
                           z3="6.41742"
                           zFract="0.28881278"/>
                     <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="0.00473"
                           xFract="0.00056043"
                           y3="0.10821"
                           yFract="0.01282109"
                           z3="4.45379"
                           zFract="0.20044059"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04508"
                           xFract="-0.00534123"
                           y3="0.10152"
                           yFract="0.01202844"
                           z3="8.39984"
                           zFract="0.3780306"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.19155"
                           xFract="0.25966232"
                           y3="2.13465"
                           yFract="0.25292062"
                           z3="4.26819"
                           zFract="0.19208776"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.13238"
                           xFract="0.25265166"
                           y3="2.11004"
                           yFract="0.25000474"
                           z3="8.47637"
                           zFract="0.3814748"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.13297"
                           xFract="0.48968839"
                           y3="2.11471"
                           yFract="0.25055806"
                           z3="6.38686"
                           zFract="0.28743744"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a55"
                           x3="6.25404"
                           xFract="0.7410"
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                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a48" 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.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.2488"
                           xFract="0.50341232"
                           y3="-0.00097"
                           yFract="-0.00011493"
                           z3="10.13405"
                           zFract="0.45607786"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22078"
                           xFract="0.50009242"
                           y3="4.25556"
                           yFract="0.50421327"
                           z3="6.3604"
                           zFract="0.28624662"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01509"
                           xFract="-0.00178791"
                           y3="2.12894"
                           yFract="0.25224408"
                           z3="8.43799"
                           zFract="0.37974752"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.07616"
                           xFract="0.24599052"
                           y3="4.22715"
                           yFract="0.50084716"
                           z3="8.42847"
                           zFract="0.37931908"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38247"
                           xFract="0.75621682"
                           y3="-0.00315"
                           yFract="-0.00037322"
                           z3="8.54922"
                           zFract="0.38475338"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12049"
                           xFract="0.25124289"
                           y3="2.1049"
                           yFract="0.24939573"
                           z3="6.38507"
                           zFract="0.28735689"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00072"
                           xFract="-0.00008531"
                           y3="0.03357"
                           yFract="0.00397749"
                           z3="6.39821"
                           zFract="0.28794824"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12776"
                           xFract="0.25210427"
                           y3="4.20597"
                           yFract="0.49833768"
                           z3="4.24741"
                           zFract="0.19115257"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06563"
                           xFract="0.24474289"
                           y3="6.34581"
                           yFract="0.75187322"
                           z3="6.38469"
                           zFract="0.28733978"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31157"
                           xFract="0.74781635"
                           y3="4.2382"
                           yFract="0.5021564"
                           z3="4.23392"
                           zFract="0.19054545"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24437"
                           xFract="0.50288744"
                           y3="6.3552"
                           yFract="0.75298578"
                           z3="4.28427"
                           zFract="0.19281143"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25099"
                           xFract="0.5036718"
                           y3="6.27728"
                           yFract="0.74375355"
                           z3="8.47707"
                           zFract="0.3815063"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36165"
                           xFract="0.75375"
                           y3="2.15812"
                           yFract="0.25570142"
                           z3="6.35761"
                           zFract="0.28612106"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3782"
                           xFract="0.7557109"
                           y3="4.24036"
                           yFract="0.50241232"
                           z3="8.60761"
                           zFract="0.38738119"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01108"
                           xFract="-0.0013128"
                           y3="6.27173"
                           yFract="0.74309597"
                           z3="8.6323"
                           zFract="0.38849235"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05856"
                           xFract="-0.00693839"
                           y3="4.22534"
                           yFract="0.5006327"
                           z3="6.33979"
                           zFract="0.28531908"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01301"
                           xFract="-0.00154147"
                           y3="6.35433"
                           yFract="0.7528827"
                           z3="4.21282"
                           zFract="0.18959586"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23733"
                           xFract="0.50205332"
                           y3="2.10212"
                           yFract="0.24906635"
                           z3="4.21305"
                           zFract="0.18960621"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2540"
                           xFract="0.50402844"
                           y3="0.03008"
                           yFract="0.00356398"
                           z3="6.31091"
                           zFract="0.28401935"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31391"
                           xFract="0.7480936"
                           y3="-0.00433"
                           yFract="-0.00051303"
                           z3="4.26827"
                           zFract="0.19209136"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.40052"
                           xFract="0.75835545"
                           y3="6.32285"
                           yFract="0.74915284"
                           z3="6.43708"
                           zFract="0.28969757"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26155"
                           xFract="0.50492299"
                           y3="2.22523"
                           yFract="0.26365284"
                           z3="8.44129"
                           zFract="0.37989604"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00276"
                           xFract="0.00032701"
                           y3="2.1035"
                           yFract="0.24922986"
                           z3="4.22258"
                           zFract="0.1900351"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12186"
                           xFract="0.25140521"
                           y3="0.00257"
                           yFract="0.0003045"
                           z3="4.2246"
                           zFract="0.19012601"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.02864"
                           xFract="0.24036019"
                           y3="-0.01133"
                           yFract="-0.00134242"
                           z3="8.48827"
                           zFract="0.38201035"/>
                     <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="0.12913"
                           xFract="0.01529976"
                           y3="1.94945"
                           yFract="0.23097749"
                           z3="6.41594"
                           zFract="0.28874617"/>
                     <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="2.20563"
                           xFract="0.26133057"
                           y3="0.00722"
                           yFract="0.00085545"
                           z3="6.41858"
                           zFract="0.28886499"/>
                     <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="0.00407"
                           xFract="0.00048223"
                           y3="0.10925"
                           yFract="0.01294431"
                           z3="4.45634"
                           zFract="0.20055536"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04461"
                           xFract="-0.00528555"
                           y3="0.10099"
                           yFract="0.01196564"
                           z3="8.40106"
                           zFract="0.37808551"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.1923"
                           xFract="0.25975118"
                           y3="2.13422"
                           yFract="0.25286967"
                           z3="4.26933"
                           zFract="0.19213906"/>
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                           xFract="0.2527263"
                           y3="2.10986"
                           yFract="0.24998341"
                           z3="8.47842"
                           zFract="0.38156706"/>
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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="0.48993839"
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                           yFract="0.25065284"
                           z3="6.38784"
                           zFract="0.28748155"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.50018365"
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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.50">
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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="0.50337085"
                           y3="-0.00199"
                           yFract="-0.00023578"
                           z3="10.13527"
                           zFract="0.45613276"/>
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                           xFract="0.50007583"
                           y3="4.25587"
                           yFract="0.50425"
                           z3="6.36091"
                           zFract="0.28626958"/>
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                           x3="-0.01526"
                           xFract="-0.00180806"
                           y3="2.12893"
                           yFract="0.25224289"
                           z3="8.43874"
                           zFract="0.37978128"/>
                     <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="2.07692"
                           xFract="0.24608057"
                           y3="4.22732"
                           yFract="0.5008673"
                           z3="8.42903"
                           zFract="0.37934428"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38224"
                           xFract="0.75618957"
                           y3="-0.00338"
                           yFract="-0.00040047"
                           z3="8.55022"
                           zFract="0.38479838"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12097"
                           xFract="0.25129976"
                           y3="2.1054"
                           yFract="0.24945498"
                           z3="6.38571"
                           zFract="0.28738569"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00094"
                           xFract="-0.00011137"
                           y3="0.03325"
                           yFract="0.00393957"
                           z3="6.39968"
                           zFract="0.2880144"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12763"
                           xFract="0.25208886"
                           y3="4.20593"
                           yFract="0.49833294"
                           z3="4.24785"
                           zFract="0.19117237"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06541"
                           xFract="0.24471682"
                           y3="6.34596"
                           yFract="0.751891"
                           z3="6.38519"
                           zFract="0.28736229"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31192"
                           xFract="0.74785782"
                           y3="4.23845"
                           yFract="0.50218602"
                           z3="4.2342"
                           zFract="0.19055806"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="4.24453"
                           xFract="0.5029064"
                           y3="6.35548"
                           yFract="0.75301896"
                           z3="4.28437"
                           zFract="0.19281593"/>
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                           id="a21"
                           x3="4.25101"
                           xFract="0.50367417"
                           y3="6.27755"
                           yFract="0.74378555"
                           z3="8.47749"
                           zFract="0.3815252"/>
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                           id="a22"
                           x3="6.36182"
                           xFract="0.75377014"
                           y3="2.15802"
                           yFract="0.25568957"
                           z3="6.35851"
                           zFract="0.28616157"/>
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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="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="6.37813"
                           xFract="0.75570261"
                           y3="4.24012"
                           yFract="0.50238389"
                           z3="8.60828"
                           zFract="0.38741134"/>
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                           id="a26"
                           x3="-0.01146"
                           xFract="-0.00135782"
                           y3="6.27199"
                           yFract="0.74312678"
                           z3="8.63356"
                           zFract="0.38854905"/>
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                           id="a27"
                           x3="-0.05838"
                           xFract="-0.00691706"
                           y3="4.22541"
                           yFract="0.500641"
                           z3="6.34005"
                           zFract="0.28533078"/>
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                           id="a28"
                           x3="-0.01286"
                           xFract="-0.0015237"
                           y3="6.35454"
                           yFract="0.75290758"
                           z3="4.21309"
                           zFract="0.18960801"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23737"
                           xFract="0.50205806"
                           y3="2.10232"
                           yFract="0.24909005"
                           z3="4.21337"
                           zFract="0.18962061"/>
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                           id="a30"
                           x3="4.25393"
                           xFract="0.50402014"
                           y3="0.03006"
                           yFract="0.00356161"
                           z3="6.31126"
                           zFract="0.2840351"/>
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                           x3="6.31387"
                           xFract="0.74808886"
                           y3="-0.00404"
                           yFract="-0.00047867"
                           z3="4.26854"
                           zFract="0.19210351"/>
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                           id="a32"
                           x3="6.40085"
                           xFract="0.75839455"
                           y3="6.32318"
                           yFract="0.74919194"
                           z3="6.43795"
                           zFract="0.28973672"/>
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                           x3="4.26188"
                           xFract="0.50496209"
                           y3="2.22509"
                           yFract="0.26363626"
                           z3="8.44205"
                           zFract="0.37993024"/>
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                           x3="0.0028"
                           xFract="0.00033175"
                           y3="2.10377"
                           yFract="0.24926185"
                           z3="4.22278"
                           zFract="0.1900441"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.12186"
                           xFract="0.25140521"
                           y3="0.00269"
                           yFract="0.00031872"
                           z3="4.22484"
                           zFract="0.19013681"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.02855"
                           xFract="0.24034953"
                           y3="-0.01108"
                           yFract="-0.0013128"
                           z3="8.48915"
                           zFract="0.38204995"/>
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                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
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                     <bond atomRefs2="a25 a81" order="S"/>
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                     <bond atomRefs2="a26 a68" order="S"/>
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                     <bond atomRefs2="a29 a50" order="S"/>
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                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
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                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.24529"
                           xFract="0.50299645"
                           y3="-0.01111"
                           yFract="-0.00131635"
                           z3="10.14621"
                           zFract="0.45662511"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21944"
                           xFract="0.49993365"
                           y3="4.25867"
                           yFract="0.50458175"
                           z3="6.36557"
                           zFract="0.2864793"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01684"
                           xFract="-0.00199526"
                           y3="2.12885"
                           yFract="0.25223341"
                           z3="8.44551"
                           zFract="0.38008596"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08369"
                           xFract="0.2468827"
                           y3="4.22885"
                           yFract="0.50104858"
                           z3="8.43406"
                           zFract="0.37957066"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38019"
                           xFract="0.75594668"
                           y3="-0.00547"
                           yFract="-0.0006481"
                           z3="8.55922"
                           zFract="0.38520342"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12525"
                           xFract="0.25180687"
                           y3="2.10987"
                           yFract="0.2499846"
                           z3="6.39149"
                           zFract="0.28764581"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00285"
                           xFract="-0.00033768"
                           y3="0.0304"
                           yFract="0.0036019"
                           z3="6.41294"
                           zFract="0.28861116"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12641"
                           xFract="0.25194431"
                           y3="4.20557"
                           yFract="0.49829028"
                           z3="4.25173"
                           zFract="0.19134698"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06338"
                           xFract="0.2444763"
                           y3="6.34725"
                           yFract="0.75204384"
                           z3="6.38972"
                           zFract="0.28756616"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31511"
                           xFract="0.74823578"
                           y3="4.24069"
                           yFract="0.50245142"
                           z3="4.23673"
                           zFract="0.19067192"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24597"
                           xFract="0.50307701"
                           y3="6.35799"
                           yFract="0.75331635"
                           z3="4.28526"
                           zFract="0.19285599"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25124"
                           xFract="0.50370142"
                           y3="6.27995"
                           yFract="0.74406991"
                           z3="8.48123"
                           zFract="0.38169352"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36342"
                           xFract="0.75395972"
                           y3="2.15715"
                           yFract="0.25558649"
                           z3="6.36656"
                           zFract="0.28652385"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37745"
                           xFract="0.75562204"
                           y3="4.23801"
                           yFract="0.50213389"
                           z3="8.6143"
                           zFract="0.38768227"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01493"
                           xFract="-0.00176896"
                           y3="6.27432"
                           yFract="0.74340284"
                           z3="8.64494"
                           zFract="0.38906121"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05681"
                           xFract="-0.00673104"
                           y3="4.22606"
                           yFract="0.50071801"
                           z3="6.34233"
                           zFract="0.28543339"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01147"
                           xFract="-0.001359"
                           y3="6.35644"
                           yFract="0.7531327"
                           z3="4.21552"
                           zFract="0.18971737"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23776"
                           xFract="0.50210427"
                           y3="2.10411"
                           yFract="0.24930213"
                           z3="4.21626"
                           zFract="0.18975068"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2533"
                           xFract="0.5039455"
                           y3="0.02986"
                           yFract="0.00353791"
                           z3="6.31444"
                           zFract="0.28417822"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31345"
                           xFract="0.7480391"
                           y3="-0.00139"
                           yFract="-0.00016469"
                           z3="4.27098"
                           zFract="0.19221332"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.40379"
                           xFract="0.75874289"
                           y3="6.32612"
                           yFract="0.74954028"
                           z3="6.4458"
                           zFract="0.29009001"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26485"
                           xFract="0.50531398"
                           y3="2.2239"
                           yFract="0.26349526"
                           z3="8.44883"
                           zFract="0.38023537"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00322"
                           xFract="0.00038152"
                           y3="2.10619"
                           yFract="0.24954858"
                           z3="4.22459"
                           zFract="0.19012556"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12185"
                           xFract="0.25140403"
                           y3="0.00376"
                           yFract="0.0004455"
                           z3="4.22702"
                           zFract="0.19023492"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.02772"
                           xFract="0.24025118"
                           y3="-0.00876"
                           yFract="-0.00103791"
                           z3="8.49707"
                           zFract="0.38240639"/>
                     <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="0.12428"
                           xFract="0.01472512"
                           y3="1.95658"
                           yFract="0.23182227"
                           z3="6.42386"
                           zFract="0.28910261"/>
                     <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="2.20725"
                           xFract="0.26152251"
                           y3="0.01042"
                           yFract="0.0012346"
                           z3="6.42427"
                           zFract="0.28912106"/>
                     <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="0.00187"
                           xFract="0.00022156"
                           y3="0.11586"
                           yFract="0.01372749"
                           z3="4.46547"
                           zFract="0.20096625"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04189"
                           xFract="-0.00496327"
                           y3="0.10019"
                           yFract="0.01187085"
                           z3="8.40782"
                           zFract="0.37838974"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25986137"
                           y3="2.13231"
                           yFract="0.25264336"
                           z3="4.27493"
                           zFract="0.19239109"/>
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                           xFract="0.25341469"
                           y3="2.10789"
                           yFract="0.24975"
                           z3="8.48657"
                           zFract="0.38193384"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.14292"
                           xFract="0.4908673"
                           y3="2.11866"
                           yFract="0.25102607"
                           z3="6.39315"
                           zFract="0.28772052"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74034123"
                           y3="-0.03123"
                           yFract="-0.00370024"
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                           zFract="0.29413681"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49886137"
                           y3="-0.08935"
                           yFract="-0.01058649"
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                           zFract="0.18587174"/>
                     <atom elementType="O"
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                           xFract="0.50130569"
                           y3="-0.11723"
                           yFract="-0.01388981"
                           z3="9.17518"
                           zFract="0.41292439"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.27257"
                           xFract="0.7431955"
                           y3="2.13327"
                           yFract="0.25275711"
                           z3="4.24567"
                           zFract="0.19107426"/>
                     <atom elementType="O"
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                           x3="6.33328"
                           xFract="0.75038863"
                           y3="2.08227"
                           yFract="0.24671445"
                           z3="8.46551"
                           zFract="0.38098605"/>
                     <atom elementType="O"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" 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.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.2437"
                           xFract="0.50280806"
                           y3="-0.01566"
                           yFract="-0.00185545"
                           z3="10.15168"
                           zFract="0.45687129"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21884"
                           xFract="0.49986256"
                           y3="4.26007"
                           yFract="0.50474763"
                           z3="6.36789"
                           zFract="0.28658371"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01763"
                           xFract="-0.00208886"
                           y3="2.12882"
                           yFract="0.25222986"
                           z3="8.44889"
                           zFract="0.38023807"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08707"
                           xFract="0.24728318"
                           y3="4.22962"
                           yFract="0.50113981"
                           z3="8.43657"
                           zFract="0.37968362"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.37916"
                           xFract="0.75582464"
                           y3="-0.00651"
                           yFract="-0.00077133"
                           z3="8.56372"
                           zFract="0.38540594"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1274"
                           xFract="0.25206161"
                           y3="2.11211"
                           yFract="0.25025"
                           z3="6.39438"
                           zFract="0.28777588"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00381"
                           xFract="-0.00045142"
                           y3="0.02897"
                           yFract="0.00343246"
                           z3="6.41956"
                           zFract="0.28890909"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1258"
                           xFract="0.25187204"
                           y3="4.20539"
                           yFract="0.49826896"
                           z3="4.25367"
                           zFract="0.19143429"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06236"
                           xFract="0.24435545"
                           y3="6.34789"
                           yFract="0.75211967"
                           z3="6.39198"
                           zFract="0.28766787"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31671"
                           xFract="0.74842536"
                           y3="4.2418"
                           yFract="0.50258294"
                           z3="4.23799"
                           zFract="0.19072862"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24669"
                           xFract="0.50316232"
                           y3="6.35924"
                           yFract="0.75346445"
                           z3="4.2857"
                           zFract="0.19287579"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25135"
                           xFract="0.50371445"
                           y3="6.28115"
                           yFract="0.74421209"
                           z3="8.4831"
                           zFract="0.38177768"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36421"
                           xFract="0.75405332"
                           y3="2.15671"
                           yFract="0.25553436"
                           z3="6.37059"
                           zFract="0.28670522"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37711"
                           xFract="0.75558175"
                           y3="4.23696"
                           yFract="0.50200948"
                           z3="8.61731"
                           zFract="0.38781773"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01666"
                           xFract="-0.00197393"
                           y3="6.27549"
                           yFract="0.74354147"
                           z3="8.65062"
                           zFract="0.38931683"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05603"
                           xFract="-0.00663863"
                           y3="4.22638"
                           yFract="0.50075592"
                           z3="6.34347"
                           zFract="0.2854847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01078"
                           xFract="-0.00127725"
                           y3="6.35739"
                           yFract="0.75324526"
                           z3="4.21674"
                           zFract="0.18977228"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23795"
                           xFract="0.50212678"
                           y3="2.10501"
                           yFract="0.24940877"
                           z3="4.2177"
                           zFract="0.18981548"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25299"
                           xFract="0.50390877"
                           y3="0.02976"
                           yFract="0.00352607"
                           z3="6.31603"
                           zFract="0.28424977"/>
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                           id="a31"
                           x3="6.31324"
                           xFract="0.74801422"
                           y3="-0.00007"
                           yFract="-0.00000829"
                           z3="4.2722"
                           zFract="0.19226823"/>
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                           id="a32"
                           x3="6.40526"
                           xFract="0.75891706"
                           y3="6.32759"
                           yFract="0.74971445"
                           z3="6.44973"
                           zFract="0.29026688"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26633"
                           xFract="0.50548934"
                           y3="2.2233"
                           yFract="0.26342417"
                           z3="8.45223"
                           zFract="0.38038839"/>
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                           x3="0.00342"
                           xFract="0.00040521"
                           y3="2.10741"
                           yFract="0.24969313"
                           z3="4.22549"
                           zFract="0.19016607"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="2.12185"
                           xFract="0.25140403"
                           y3="0.0043"
                           yFract="0.00050948"
                           z3="4.22812"
                           zFract="0.19028443"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24020261"
                           y3="-0.0076"
                           yFract="-0.00090047"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.01446564"
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                           yFract="0.23220142"
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                           zFract="0.28926328"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.24234"
                           xFract="0.50264692"
                           y3="-0.01937"
                           yFract="-0.00229502"
                           z3="10.15545"
                           zFract="0.45704095"/>
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                           x3="4.22004"
                           xFract="0.50000474"
                           y3="4.2610"
                           yFract="0.50485782"
                           z3="6.37025"
                           zFract="0.28668992"/>
                     <atom elementType="Ni"
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                           x3="-0.01772"
                           xFract="-0.00209953"
                           y3="2.13046"
                           yFract="0.25242417"
                           z3="8.45173"
                           zFract="0.38036589"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08829"
                           xFract="0.24742773"
                           y3="4.23013"
                           yFract="0.50120024"
                           z3="8.43832"
                           zFract="0.37976238"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.37929"
                           xFract="0.75584005"
                           y3="-0.00752"
                           yFract="-0.000891"
                           z3="8.56733"
                           zFract="0.38556841"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12757"
                           xFract="0.25208175"
                           y3="2.11352"
                           yFract="0.25041706"
                           z3="6.39573"
                           zFract="0.28783663"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00413"
                           xFract="-0.00048934"
                           y3="0.02901"
                           yFract="0.0034372"
                           z3="6.41956"
                           zFract="0.28890909"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1264"
                           xFract="0.25194313"
                           y3="4.20571"
                           yFract="0.49830687"
                           z3="4.25441"
                           zFract="0.1914676"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06198"
                           xFract="0.24431043"
                           y3="6.34865"
                           yFract="0.75220972"
                           z3="6.39353"
                           zFract="0.28773762"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31621"
                           xFract="0.74836611"
                           y3="4.24236"
                           yFract="0.50264929"
                           z3="4.23949"
                           zFract="0.19079613"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24721"
                           xFract="0.50322393"
                           y3="6.35944"
                           yFract="0.75348815"
                           z3="4.28552"
                           zFract="0.19286769"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25111"
                           xFract="0.50368602"
                           y3="6.28163"
                           yFract="0.74426896"
                           z3="8.48414"
                           zFract="0.38182448"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36465"
                           xFract="0.75410545"
                           y3="2.15701"
                           yFract="0.25556991"
                           z3="6.37351"
                           zFract="0.28683663"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37725"
                           xFract="0.75559834"
                           y3="4.23655"
                           yFract="0.5019609"
                           z3="8.61941"
                           zFract="0.38791224"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01711"
                           xFract="-0.00202725"
                           y3="6.27617"
                           yFract="0.74362204"
                           z3="8.65475"
                           zFract="0.3895027"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05503"
                           xFract="-0.00652014"
                           y3="4.22706"
                           yFract="0.50083649"
                           z3="6.34573"
                           zFract="0.28558641"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01059"
                           xFract="-0.00125474"
                           y3="6.35906"
                           yFract="0.75344313"
                           z3="4.21797"
                           zFract="0.18982763"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23854"
                           xFract="0.50219668"
                           y3="2.10559"
                           yFract="0.24947749"
                           z3="4.2195"
                           zFract="0.18989649"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25268"
                           xFract="0.50387204"
                           y3="0.03002"
                           yFract="0.00355687"
                           z3="6.31822"
                           zFract="0.28434833"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31378"
                           xFract="0.7480782"
                           y3="0.00055"
                           yFract="0.00006517"
                           z3="4.27301"
                           zFract="0.19230468"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.40627"
                           xFract="0.75903673"
                           y3="6.32809"
                           yFract="0.7497737"
                           z3="6.45271"
                           zFract="0.29040099"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2661"
                           xFract="0.50546209"
                           y3="2.22416"
                           yFract="0.26352607"
                           z3="8.45432"
                           zFract="0.38048245"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0037"
                           xFract="0.00043839"
                           y3="2.10802"
                           yFract="0.2497654"
                           z3="4.22582"
                           zFract="0.19018092"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12118"
                           xFract="0.25132464"
                           y3="0.00445"
                           yFract="0.00052725"
                           z3="4.2293"
                           zFract="0.19033753"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.02786"
                           xFract="0.24026777"
                           y3="-0.00727"
                           yFract="-0.00086137"
                           z3="8.50321"
                           zFract="0.38268272"/>
                     <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"
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                           x3="0.12057"
                           xFract="0.01428555"
                           y3="1.96093"
                           yFract="0.23233768"
                           z3="6.43113"
                           zFract="0.28942979"/>
                     <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="2.20883"
                           xFract="0.26170972"
                           y3="0.0128"
                           yFract="0.00151659"
                           z3="6.42929"
                           zFract="0.28934698"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00018"
                           xFract="0.00002133"
                           y3="0.12001"
                           yFract="0.01421919"
                           z3="4.47419"
                           zFract="0.20135869"/>
                     <atom elementType="O"
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                           x3="-0.0414"
                           xFract="-0.00490521"
                           y3="0.09929"
                           yFract="0.01176422"
                           z3="8.41536"
                           zFract="0.37872907"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.23714"
                           xFract="0.50203081"
                           y3="-0.03384"
                           yFract="-0.00400948"
                           z3="10.16672"
                           zFract="0.45754815"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22466"
                           xFract="0.50055213"
                           y3="4.26439"
                           yFract="0.50525948"
                           z3="6.37896"
                           zFract="0.28708191"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01777"
                           xFract="-0.00210545"
                           y3="2.13661"
                           yFract="0.25315284"
                           z3="8.46262"
                           zFract="0.38085599"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09222"
                           xFract="0.24789336"
                           y3="4.23201"
                           yFract="0.50142299"
                           z3="8.44498"
                           zFract="0.38006211"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38004"
                           xFract="0.75592891"
                           y3="-0.01098"
                           yFract="-0.00130095"
                           z3="8.58126"
                           zFract="0.38619532"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12795"
                           xFract="0.25212678"
                           y3="2.11847"
                           yFract="0.25100355"
                           z3="6.40094"
                           zFract="0.28807111"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00533"
                           xFract="-0.00063152"
                           y3="0.03057"
                           yFract="0.00362204"
                           z3="6.42137"
                           zFract="0.28899055"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12879"
                           xFract="0.2522263"
                           y3="4.20715"
                           yFract="0.49847749"
                           z3="4.2570"
                           zFract="0.19158416"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06082"
                           xFract="0.24417299"
                           y3="6.35152"
                           yFract="0.75254976"
                           z3="6.39957"
                           zFract="0.28800945"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31422"
                           xFract="0.74813033"
                           y3="4.24424"
                           yFract="0.50287204"
                           z3="4.2451"
                           zFract="0.1910486"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24902"
                           xFract="0.50343839"
                           y3="6.36019"
                           yFract="0.75357701"
                           z3="4.28515"
                           zFract="0.19285104"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.25014"
                           xFract="0.50357109"
                           y3="6.28306"
                           yFract="0.74443839"
                           z3="8.48846"
                           zFract="0.3820189"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36642"
                           xFract="0.75431517"
                           y3="2.15823"
                           yFract="0.25571445"
                           z3="6.38467"
                           zFract="0.28733888"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37786"
                           xFract="0.75567062"
                           y3="4.23511"
                           yFract="0.50179028"
                           z3="8.62752"
                           zFract="0.38827723"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01829"
                           xFract="-0.00216706"
                           y3="6.27882"
                           yFract="0.74393602"
                           z3="8.67047"
                           zFract="0.39021017"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.05124"
                           xFract="-0.00607109"
                           y3="4.22974"
                           yFract="0.50115403"
                           z3="6.35435"
                           zFract="0.28597435"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01008"
                           xFract="-0.00119431"
                           y3="6.36504"
                           yFract="0.75415166"
                           z3="4.22235"
                           zFract="0.19002475"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24073"
                           xFract="0.50245616"
                           y3="2.10766"
                           yFract="0.24972275"
                           z3="4.22637"
                           zFract="0.19020567"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25162"
                           xFract="0.50374645"
                           y3="0.03109"
                           yFract="0.00368365"
                           z3="6.3269"
                           zFract="0.28473897"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31585"
                           xFract="0.74832346"
                           y3="0.00286"
                           yFract="0.00033886"
                           z3="4.27609"
                           zFract="0.19244329"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.40987"
                           xFract="0.75946327"
                           y3="6.32964"
                           yFract="0.74995735"
                           z3="6.46418"
                           zFract="0.29091719"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26511"
                           xFract="0.50534479"
                           y3="2.22758"
                           yFract="0.26393128"
                           z3="8.46244"
                           zFract="0.38084788"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00474"
                           xFract="0.00056161"
                           y3="2.11048"
                           yFract="0.25005687"
                           z3="4.22707"
                           zFract="0.19023717"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11884"
                           xFract="0.25104739"
                           y3="0.00512"
                           yFract="0.00060664"
                           z3="4.23382"
                           zFract="0.19054095"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.02991"
                           xFract="0.24051066"
                           y3="-0.00611"
                           yFract="-0.00072393"
                           z3="8.51118"
                           zFract="0.3830414"/>
                     <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="0.1148"
                           xFract="0.0136019"
                           y3="1.96448"
                           yFract="0.23275829"
                           z3="6.4453"
                           zFract="0.29006751"/>
                     <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="2.21208"
                           xFract="0.26209479"
                           y3="0.01642"
                           yFract="0.0019455"
                           z3="6.43855"
                           zFract="0.28976373"/>
                     <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="-0.00269"
                           xFract="-0.00031872"
                           y3="0.12431"
                           yFract="0.01472867"
                           z3="4.49092"
                           zFract="0.20211161"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04423"
                           xFract="-0.00524052"
                           y3="0.09731"
                           yFract="0.01152962"
                           z3="8.43222"
                           zFract="0.37948785"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25987204"
                           y3="2.13318"
                           yFract="0.25274645"
                           z3="4.28684"
                           zFract="0.19292709"/>
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                           xFract="0.25556517"
                           y3="2.10686"
                           yFract="0.24962796"
                           z3="8.50092"
                           zFract="0.38257966"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49285664"
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                           yFract="0.25194194"
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                           zFract="0.28829073"/>
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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="0.73940047"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.49936019"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74353791"
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                           yFract="0.2526173"
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                           xFract="0.75028199"
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                           yFract="0.2470391"
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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="0.00278318"
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                           yFract="0.77344431"
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                           zFract="0.28242304"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.20403"
                           xFract="0.261141"
                           y3="4.22243"
                           yFract="0.50028791"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.001141"
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                           xFract="0.00302962"
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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.58">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50194194"
                           y3="-0.03604"
                           yFract="-0.00427014"
                           z3="10.16668"
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                           xFract="0.50063152"
                           y3="4.2648"
                           yFract="0.50530806"
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                           x3="-0.01761"
                           xFract="-0.00208649"
                           y3="2.13741"
                           yFract="0.25324763"
                           z3="8.46417"
                           zFract="0.38092574"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0924"
                           xFract="0.24791469"
                           y3="4.23223"
                           yFract="0.50144905"
                           z3="8.44591"
                           zFract="0.38010396"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
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                           xFract="0.75595853"
                           y3="-0.01126"
                           yFract="-0.00133412"
                           z3="8.58331"
                           zFract="0.38628758"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12786"
                           xFract="0.25211611"
                           y3="2.11893"
                           yFract="0.25105806"
                           z3="6.40168"
                           zFract="0.28810441"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00549"
                           xFract="-0.00065047"
                           y3="0.03153"
                           yFract="0.00373578"
                           z3="6.42258"
                           zFract="0.289045"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1292"
                           xFract="0.25227488"
                           y3="4.20747"
                           yFract="0.4985154"
                           z3="4.25724"
                           zFract="0.19159496"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06083"
                           xFract="0.24417417"
                           y3="6.3519"
                           yFract="0.75259479"
                           z3="6.40048"
                           zFract="0.28805041"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3139"
                           xFract="0.74809242"
                           y3="4.24438"
                           yFract="0.50288863"
                           z3="4.24584"
                           zFract="0.19108191"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.24919"
                           xFract="0.50345853"
                           y3="6.3603"
                           yFract="0.75359005"
                           z3="4.28525"
                           zFract="0.19285554"/>
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                           xFract="0.50355213"
                           y3="6.28305"
                           yFract="0.7444372"
                           z3="8.48924"
                           zFract="0.38205401"/>
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                           x3="6.36673"
                           xFract="0.7543519"
                           y3="2.15843"
                           yFract="0.25573815"
                           z3="6.38623"
                           zFract="0.28740909"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75568483"
                           y3="4.23497"
                           yFract="0.5017737"
                           z3="8.62872"
                           zFract="0.38833123"/>
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                           xFract="-0.00215166"
                           y3="6.27921"
                           yFract="0.74398223"
                           z3="8.67267"
                           zFract="0.39030918"/>
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                           xFract="-0.00601066"
                           y3="4.23016"
                           yFract="0.50120379"
                           z3="6.35555"
                           zFract="0.28602835"/>
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                           id="a28"
                           x3="-0.01012"
                           xFract="-0.00119905"
                           y3="6.3657"
                           yFract="0.75422986"
                           z3="4.22282"
                           zFract="0.1900459"/>
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                           id="a29"
                           x3="4.24101"
                           xFract="0.50248934"
                           y3="2.10789"
                           yFract="0.24975"
                           z3="4.22734"
                           zFract="0.19024932"/>
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                           x3="4.25154"
                           xFract="0.50373697"
                           y3="0.03129"
                           yFract="0.00370735"
                           z3="6.3283"
                           zFract="0.28480198"/>
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                           xFract="0.74835782"
                           y3="0.00314"
                           yFract="0.00037204"
                           z3="4.27651"
                           zFract="0.1924622"/>
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                           xFract="0.75950711"
                           y3="6.32968"
                           yFract="0.74996209"
                           z3="6.46584"
                           zFract="0.2909919"/>
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                           xFract="0.50532346"
                           y3="2.22815"
                           yFract="0.26399882"
                           z3="8.46366"
                           zFract="0.38090279"/>
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                           xFract="0.00057701"
                           y3="2.11089"
                           yFract="0.25010545"
                           z3="4.22726"
                           zFract="0.19024572"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25102133"
                           y3="0.00526"
                           yFract="0.00062322"
                           z3="4.23446"
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                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
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                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" 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.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.2335"
                           xFract="0.50159953"
                           y3="-0.04434"
                           yFract="-0.00525355"
                           z3="10.17309"
                           zFract="0.45783483"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22701"
                           xFract="0.50083057"
                           y3="4.26568"
                           yFract="0.50541232"
                           z3="6.38308"
                           zFract="0.28726733"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01608"
                           xFract="-0.00190521"
                           y3="2.13933"
                           yFract="0.25347512"
                           z3="8.47086"
                           zFract="0.38122682"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09025"
                           xFract="0.24765995"
                           y3="4.23273"
                           yFract="0.50150829"
                           z3="8.44961"
                           zFract="0.38027048"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3819"
                           xFract="0.75614929"
                           y3="-0.01058"
                           yFract="-0.00125355"
                           z3="8.59276"
                           zFract="0.38671287"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1274"
                           xFract="0.25206161"
                           y3="2.11865"
                           yFract="0.25102488"
                           z3="6.40526"
                           zFract="0.28826553"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00663"
                           xFract="-0.00078555"
                           y3="0.03957"
                           yFract="0.00468839"
                           z3="6.43673"
                           zFract="0.28968182"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13089"
                           xFract="0.25247512"
                           y3="4.20977"
                           yFract="0.49878791"
                           z3="4.25754"
                           zFract="0.19160846"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06198"
                           xFract="0.24431043"
                           y3="6.35316"
                           yFract="0.75274408"
                           z3="6.40476"
                           zFract="0.28824302"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31299"
                           xFract="0.7479846"
                           y3="4.24408"
                           yFract="0.50285308"
                           z3="4.24824"
                           zFract="0.19118992"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24944"
                           xFract="0.50348815"
                           y3="6.36128"
                           yFract="0.75370616"
                           z3="4.28748"
                           zFract="0.1929559"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24938"
                           xFract="0.50348104"
                           y3="6.28158"
                           yFract="0.74426303"
                           z3="8.49456"
                           zFract="0.38229343"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36858"
                           xFract="0.75457109"
                           y3="2.15932"
                           yFract="0.2558436"
                           z3="6.39257"
                           zFract="0.28769442"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3786"
                           xFract="0.75575829"
                           y3="4.23477"
                           yFract="0.50175"
                           z3="8.63437"
                           zFract="0.38858551"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01519"
                           xFract="-0.00179976"
                           y3="6.28096"
                           yFract="0.74418957"
                           z3="8.68158"
                           zFract="0.39071017"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.04893"
                           xFract="-0.00579739"
                           y3="4.23227"
                           yFract="0.50145379"
                           z3="6.3598"
                           zFract="0.28621962"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01125"
                           xFract="-0.00133294"
                           y3="6.36646"
                           yFract="0.75431991"
                           z3="4.22346"
                           zFract="0.19007471"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24175"
                           xFract="0.50257701"
                           y3="2.10795"
                           yFract="0.24975711"
                           z3="4.23093"
                           zFract="0.19041089"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25201"
                           xFract="0.50379265"
                           y3="0.03248"
                           yFract="0.00384834"
                           z3="6.33536"
                           zFract="0.28511971"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31709"
                           xFract="0.74847038"
                           y3="0.00412"
                           yFract="0.00048815"
                           z3="4.27853"
                           zFract="0.19255311"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.41071"
                           xFract="0.7595628"
                           y3="6.3287"
                           yFract="0.74984597"
                           z3="6.47287"
                           zFract="0.29130828"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26455"
                           xFract="0.50527844"
                           y3="2.23103"
                           yFract="0.26434005"
                           z3="8.46966"
                           zFract="0.38117282"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00513"
                           xFract="0.00060782"
                           y3="2.11304"
                           yFract="0.25036019"
                           z3="4.22846"
                           zFract="0.19029973"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11906"
                           xFract="0.25107346"
                           y3="0.00641"
                           yFract="0.00075948"
                           z3="4.23708"
                           zFract="0.19068767"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.03074"
                           xFract="0.240609"
                           y3="-0.00579"
                           yFract="-0.00068602"
                           z3="8.51478"
                           zFract="0.38320342"/>
                     <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="0.11085"
                           xFract="0.01313389"
                           y3="1.96229"
                           yFract="0.23249882"
                           z3="6.45571"
                           zFract="0.290536"/>
                     <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="2.21464"
                           xFract="0.2623981"
                           y3="0.01923"
                           yFract="0.00227844"
                           z3="6.44451"
                           zFract="0.29003195"/>
                     <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="-0.00533"
                           xFract="-0.00063152"
                           y3="0.12712"
                           yFract="0.01506161"
                           z3="4.49657"
                           zFract="0.20236589"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04571"
                           xFract="-0.00541588"
                           y3="0.0969"
                           yFract="0.01148104"
                           z3="8.44136"
                           zFract="0.37989919"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25988389"
                           y3="2.13462"
                           yFract="0.25291706"
                           z3="4.2911"
                           zFract="0.19311881"/>
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                           x3="2.16484"
                           xFract="0.25649763"
                           y3="2.10904"
                           yFract="0.24988626"
                           z3="8.5057"
                           zFract="0.38279478"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.16728"
                           xFract="0.49375355"
                           y3="2.12977"
                           yFract="0.25234242"
                           z3="6.40976"
                           zFract="0.28846805"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73897275"
                           y3="-0.04164"
                           yFract="-0.00493365"
                           z3="6.57588"
                           zFract="0.29594419"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49970379"
                           y3="-0.08529"
                           yFract="-0.01010545"
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                     <atom elementType="O"
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.23284"
                           xFract="0.50152133"
                           y3="-0.04684"
                           yFract="-0.00554976"
                           z3="10.17231"
                           zFract="0.45779973"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22589"
                           xFract="0.50069787"
                           y3="4.26563"
                           yFract="0.5054064"
                           z3="6.38367"
                           zFract="0.28729388"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01565"
                           xFract="-0.00185427"
                           y3="2.13927"
                           yFract="0.25346801"
                           z3="8.47393"
                           zFract="0.38136499"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.0885"
                           xFract="0.24745261"
                           y3="4.23269"
                           yFract="0.50150355"
                           z3="8.4507"
                           zFract="0.38031953"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38161"
                           xFract="0.75611493"
                           y3="-0.00952"
                           yFract="-0.00112796"
                           z3="8.59616"
                           zFract="0.38686589"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12841"
                           xFract="0.25218128"
                           y3="2.11813"
                           yFract="0.25096327"
                           z3="6.40661"
                           zFract="0.28832628"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00782"
                           xFract="-0.00092654"
                           y3="0.03798"
                           yFract="0.0045"
                           z3="6.44032"
                           zFract="0.28984338"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13094"
                           xFract="0.25248104"
                           y3="4.21088"
                           yFract="0.49891943"
                           z3="4.25783"
                           zFract="0.19162151"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06225"
                           xFract="0.24434242"
                           y3="6.35339"
                           yFract="0.75277133"
                           z3="6.40583"
                           zFract="0.28829118"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31336"
                           xFract="0.74802844"
                           y3="4.24368"
                           yFract="0.50280569"
                           z3="4.24889"
                           zFract="0.19121917"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2493"
                           xFract="0.50347156"
                           y3="6.36156"
                           yFract="0.75373934"
                           z3="4.28974"
                           zFract="0.19305761"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24952"
                           xFract="0.50349763"
                           y3="6.28076"
                           yFract="0.74416588"
                           z3="8.49718"
                           zFract="0.38241134"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36937"
                           xFract="0.75466469"
                           y3="2.15954"
                           yFract="0.25586967"
                           z3="6.39441"
                           zFract="0.28777723"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.37872"
                           xFract="0.75577251"
                           y3="4.23498"
                           yFract="0.50177488"
                           z3="8.63694"
                           zFract="0.38870117"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01337"
                           xFract="-0.00158412"
                           y3="6.28139"
                           yFract="0.74424052"
                           z3="8.68386"
                           zFract="0.39081278"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.04879"
                           xFract="-0.00578081"
                           y3="4.23336"
                           yFract="0.50158294"
                           z3="6.36087"
                           zFract="0.28626778"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01184"
                           xFract="-0.00140284"
                           y3="6.36612"
                           yFract="0.75427962"
                           z3="4.22388"
                           zFract="0.19009361"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24139"
                           xFract="0.50253436"
                           y3="2.10722"
                           yFract="0.24967062"
                           z3="4.23141"
                           zFract="0.19043249"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25267"
                           xFract="0.50387085"
                           y3="0.03292"
                           yFract="0.00390047"
                           z3="6.33807"
                           zFract="0.28524167"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3174"
                           xFract="0.74850711"
                           y3="0.00418"
                           yFract="0.00049526"
                           z3="4.27978"
                           zFract="0.19260936"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.41079"
                           xFract="0.75957227"
                           y3="6.32904"
                           yFract="0.74988626"
                           z3="6.47533"
                           zFract="0.29141899"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26528"
                           xFract="0.50536493"
                           y3="2.23231"
                           yFract="0.26449171"
                           z3="8.47188"
                           zFract="0.38127273"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00505"
                           xFract="0.00059834"
                           y3="2.11358"
                           yFract="0.25042417"
                           z3="4.22925"
                           zFract="0.19033528"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11969"
                           xFract="0.2511481"
                           y3="0.00706"
                           yFract="0.00083649"
                           z3="4.23789"
                           zFract="0.19072412"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.03108"
                           xFract="0.24064929"
                           y3="-0.00568"
                           yFract="-0.00067299"
                           z3="8.5151"
                           zFract="0.38321782"/>
                     <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="0.10998"
                           xFract="0.01303081"
                           y3="1.96333"
                           yFract="0.23262204"
                           z3="6.45841"
                           zFract="0.29065752"/>
                     <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="2.2154"
                           xFract="0.26248815"
                           y3="0.02018"
                           yFract="0.002391"
                           z3="6.44571"
                           zFract="0.29008596"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.00576"
                           xFract="-0.00068246"
                           y3="0.12853"
                           yFract="0.01522867"
                           z3="4.49796"
                           zFract="0.20242844"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04463"
                           xFract="-0.00528791"
                           y3="0.0979"
                           yFract="0.01159953"
                           z3="8.44335"
                           zFract="0.37998875"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25991943"
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                           yFract="0.25293483"
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                           yFract="0.25243009"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.63">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50144787"
                           y3="-0.04916"
                           yFract="-0.00582464"
                           z3="10.17159"
                           zFract="0.45776733"/>
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                           xFract="0.50057464"
                           y3="4.26558"
                           yFract="0.50540047"
                           z3="6.38422"
                           zFract="0.28731863"/>
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                           xFract="-0.00180687"
                           y3="2.13922"
                           yFract="0.25346209"
                           z3="8.47677"
                           zFract="0.3814928"/>
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                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08687"
                           xFract="0.24725948"
                           y3="4.23264"
                           yFract="0.50149763"
                           z3="8.45172"
                           zFract="0.38036544"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38135"
                           xFract="0.75608412"
                           y3="-0.00854"
                           yFract="-0.00101185"
                           z3="8.59932"
                           zFract="0.3870081"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12935"
                           xFract="0.25229265"
                           y3="2.11765"
                           yFract="0.2509064"
                           z3="6.40787"
                           zFract="0.28838299"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00892"
                           xFract="-0.00105687"
                           y3="0.03651"
                           yFract="0.00432583"
                           z3="6.44364"
                           zFract="0.2899928"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13099"
                           xFract="0.25248697"
                           y3="4.21191"
                           yFract="0.49904147"
                           z3="4.25811"
                           zFract="0.19163411"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06251"
                           xFract="0.24437322"
                           y3="6.3536"
                           yFract="0.75279621"
                           z3="6.40681"
                           zFract="0.28833528"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31372"
                           xFract="0.74807109"
                           y3="4.24331"
                           yFract="0.50276185"
                           z3="4.24948"
                           zFract="0.19124572"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24918"
                           xFract="0.50345735"
                           y3="6.36181"
                           yFract="0.75376896"
                           z3="4.29183"
                           zFract="0.19315167"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24964"
                           xFract="0.50351185"
                           y3="6.2800"
                           yFract="0.74407583"
                           z3="8.49961"
                           zFract="0.3825207"/>
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                           x3="6.3701"
                           xFract="0.75475118"
                           y3="2.15974"
                           yFract="0.25589336"
                           z3="6.3961"
                           zFract="0.28785329"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.37884"
                           xFract="0.75578673"
                           y3="4.23517"
                           yFract="0.50179739"
                           z3="8.63933"
                           zFract="0.38880873"/>
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                           id="a26"
                           x3="-0.01168"
                           xFract="-0.00138389"
                           y3="6.28178"
                           yFract="0.74428673"
                           z3="8.68599"
                           zFract="0.39090864"/>
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                           id="a27"
                           x3="-0.04866"
                           xFract="-0.0057654"
                           y3="4.23437"
                           yFract="0.50170261"
                           z3="6.36186"
                           zFract="0.28631233"/>
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                           id="a28"
                           x3="-0.01239"
                           xFract="-0.00146801"
                           y3="6.3658"
                           yFract="0.75424171"
                           z3="4.22426"
                           zFract="0.19011071"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24106"
                           xFract="0.50249526"
                           y3="2.10655"
                           yFract="0.24959123"
                           z3="4.23185"
                           zFract="0.1904523"/>
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                           id="a30"
                           x3="4.25329"
                           xFract="0.50394431"
                           y3="0.03332"
                           yFract="0.00394787"
                           z3="6.34058"
                           zFract="0.28535464"/>
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                           id="a31"
                           x3="6.31768"
                           xFract="0.74854028"
                           y3="0.00424"
                           yFract="0.00050237"
                           z3="4.28094"
                           zFract="0.19266157"/>
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                           id="a32"
                           x3="6.41086"
                           xFract="0.75958057"
                           y3="6.32936"
                           yFract="0.74992417"
                           z3="6.47761"
                           zFract="0.2915216"/>
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                           x3="4.26596"
                           xFract="0.5054455"
                           y3="2.23349"
                           yFract="0.26463152"
                           z3="8.47394"
                           zFract="0.38136544"/>
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                           xFract="0.00059005"
                           y3="2.11407"
                           yFract="0.25048223"
                           z3="4.22998"
                           zFract="0.19036814"/>
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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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                           xFract="0.25121682"
                           y3="0.00767"
                           yFract="0.00090877"
                           z3="4.23864"
                           zFract="0.19075788"/>
                     <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"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.03139"
                           xFract="0.24068602"
                           y3="-0.00558"
                           yFract="-0.00066114"
                           z3="8.51539"
                           zFract="0.38323087"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.10918"
                           xFract="0.01293602"
                           y3="1.96428"
                           yFract="0.2327346"
                           z3="6.46092"
                           zFract="0.29077048"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.2161"
                           xFract="0.26257109"
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                     <bond atomRefs2="a18 a74" order="S"/>
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                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.23156"
                           xFract="0.50136967"
                           y3="-0.05157"
                           yFract="-0.00611019"
                           z3="10.17388"
                           zFract="0.45787039"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22371"
                           xFract="0.50043957"
                           y3="4.26558"
                           yFract="0.50540047"
                           z3="6.38498"
                           zFract="0.28735284"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0149"
                           xFract="-0.0017654"
                           y3="2.1392"
                           yFract="0.25345972"
                           z3="8.4805"
                           zFract="0.38166067"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08486"
                           xFract="0.24702133"
                           y3="4.23259"
                           yFract="0.50149171"
                           z3="8.45298"
                           zFract="0.38042214"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.38093"
                           xFract="0.75603436"
                           y3="-0.00723"
                           yFract="-0.00085664"
                           z3="8.60344"
                           zFract="0.38719352"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.13052"
                           xFract="0.25243128"
                           y3="2.11718"
                           yFract="0.25085071"
                           z3="6.40939"
                           zFract="0.2884514"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01028"
                           xFract="-0.00121801"
                           y3="0.03513"
                           yFract="0.00416232"
                           z3="6.44635"
                           zFract="0.29011476"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13092"
                           xFract="0.25247867"
                           y3="4.2131"
                           yFract="0.49918246"
                           z3="4.25858"
                           zFract="0.19165527"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.06286"
                           xFract="0.24441469"
                           y3="6.3539"
                           yFract="0.75283175"
                           z3="6.40793"
                           zFract="0.28838569"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31413"
                           xFract="0.74811967"
                           y3="4.24285"
                           yFract="0.50270735"
                           z3="4.25046"
                           zFract="0.19128983"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24908"
                           xFract="0.5034455"
                           y3="6.36193"
                           yFract="0.75378318"
                           z3="4.29473"
                           zFract="0.19328218"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.24997"
                           xFract="0.50355095"
                           y3="6.2792"
                           yFract="0.74398104"
                           z3="8.50259"
                           zFract="0.38265482"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.37114"
                           xFract="0.75487441"
                           y3="2.1600"
                           yFract="0.25592417"
                           z3="6.39813"
                           zFract="0.28794464"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3790"
                           xFract="0.75580569"
                           y3="4.2355"
                           yFract="0.50183649"
                           z3="8.64258"
                           zFract="0.388955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00954"
                           xFract="-0.00113033"
                           y3="6.28219"
                           yFract="0.74433531"
                           z3="8.68855"
                           zFract="0.39102385"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.04873"
                           xFract="-0.0057737"
                           y3="4.23562"
                           yFract="0.50185071"
                           z3="6.36345"
                           zFract="0.28638389"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01306"
                           xFract="-0.00154739"
                           y3="6.36553"
                           yFract="0.75420972"
                           z3="4.22493"
                           zFract="0.19014086"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24059"
                           xFract="0.50243957"
                           y3="2.10559"
                           yFract="0.24947749"
                           z3="4.23212"
                           zFract="0.19046445"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25403"
                           xFract="0.50403199"
                           y3="0.03383"
                           yFract="0.00400829"
                           z3="6.34374"
                           zFract="0.28549685"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.31806"
                           xFract="0.74858531"
                           y3="0.00421"
                           yFract="0.00049882"
                           z3="4.28252"
                           zFract="0.19273267"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.41083"
                           xFract="0.75957701"
                           y3="6.32984"
                           yFract="0.74998104"
                           z3="6.48053"
                           zFract="0.29165302"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26694"
                           xFract="0.50556161"
                           y3="2.23521"
                           yFract="0.26483531"
                           z3="8.47644"
                           zFract="0.38147795"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00487"
                           xFract="0.00057701"
                           y3="2.11472"
                           yFract="0.25055924"
                           z3="4.23121"
                           zFract="0.19042349"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12095"
                           xFract="0.25129739"
                           y3="0.00846"
                           yFract="0.00100237"
                           z3="4.23959"
                           zFract="0.19080063"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.03196"
                           xFract="0.24075355"
                           y3="-0.00535"
                           yFract="-0.00063389"
                           z3="8.5157"
                           zFract="0.38324482"/>
                     <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="0.10829"
                           xFract="0.01283057"
                           y3="1.96564"
                           yFract="0.23289573"
                           z3="6.46409"
                           zFract="0.29091314"/>
                     <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="2.2170"
                           xFract="0.26267773"
                           y3="0.02208"
                           yFract="0.00261611"
                           z3="6.44808"
                           zFract="0.29019262"/>
                     <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="-0.00666"
                           xFract="-0.0007891"
                           y3="0.13119"
                           yFract="0.01554384"
                           z3="4.50146"
                           zFract="0.20258596"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04222"
                           xFract="-0.00500237"
                           y3="0.10015"
                           yFract="0.01186611"
                           z3="8.44774"
                           zFract="0.38018632"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25998815"
                           y3="2.13509"
                           yFract="0.25297275"
                           z3="4.29216"
                           zFract="0.19316652"/>
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                           xFract="0.25656161"
                           y3="2.11154"
                           yFract="0.25018246"
                           z3="8.50811"
                           zFract="0.38290324"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49432227"
                           y3="2.13197"
                           yFract="0.25260308"
                           z3="6.41071"
                           zFract="0.2885108"/>
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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="0.73868839"
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                           yFract="-0.00478673"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49994076"
                           y3="-0.08739"
                           yFract="-0.01035427"
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                           xFract="0.50163033"
                           y3="-0.14062"
                           yFract="-0.01666114"
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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="6.27422"
                           xFract="0.743391"
                           y3="2.12965"
                           yFract="0.2523282"
                           z3="4.2529"
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                     <atom elementType="O"
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                           x3="6.32794"
                           xFract="0.74975592"
                           y3="2.08852"
                           yFract="0.24745498"
                           z3="8.52249"
                           zFract="0.38355041"/>
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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="0.02456"
                           xFract="0.00290995"
                           y3="6.53458"
                           yFract="0.77423934"
                           z3="6.28196"
                           zFract="0.28271647"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.20933"
                           xFract="0.26176896"
                           y3="4.22391"
                           yFract="0.50046327"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.66">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           zFract="0.29009226"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75283649"
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                           y3="4.24285"
                           yFract="0.50270735"
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                           y3="2.1100"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.75422038"
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                           y3="2.10553"
                           yFract="0.24947038"
                           z3="4.23203"
                           zFract="0.1904604"/>
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                           y3="0.03386"
                           yFract="0.00401185"
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                           xFract="0.74858768"
                           y3="0.00417"
                           yFract="0.00049408"
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                           zFract="0.19273762"/>
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                     <bond atomRefs2="a5 a78" order="S"/>
                     <bond atomRefs2="a6 a59" order="S"/>
                     <bond atomRefs2="a6 a54" order="S"/>
                     <bond atomRefs2="a6 a56" order="S"/>
                     <bond atomRefs2="a7 a72" order="S"/>
                     <bond atomRefs2="a7 a76" order="S"/>
                     <bond atomRefs2="a7 a79" order="S"/>
                     <bond atomRefs2="a7 a69" order="S"/>
                     <bond atomRefs2="a8 a55" order="S"/>
                     <bond atomRefs2="a8 a61" order="S"/>
                     <bond atomRefs2="a9 a53" order="S"/>
                     <bond atomRefs2="a9 a50" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a51" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a65" order="S"/>
                     <bond atomRefs2="a10 a49" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a64" order="S"/>
                     <bond atomRefs2="a10 a52" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a74" order="S"/>
                     <bond atomRefs2="a12 a79" order="S"/>
                     <bond atomRefs2="a12 a76" order="S"/>
                     <bond atomRefs2="a12 a59" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a13 a67" order="S"/>
                     <bond atomRefs2="a13 a70" order="S"/>
                     <bond atomRefs2="a13 a65" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a77" order="S"/>
                     <bond atomRefs2="a14 a67" order="S"/>
                     <bond atomRefs2="a14 a62" order="S"/>
                     <bond atomRefs2="a14 a64" order="S"/>
                     <bond atomRefs2="a14 a66" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a56" order="S"/>
                     <bond atomRefs2="a16 a71" order="S"/>
                     <bond atomRefs2="a16 a70" order="S"/>
                     <bond atomRefs2="a16 a65" order="S"/>
                     <bond atomRefs2="a16 a63" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a73" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a75" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a60" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a18 a54" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.001 0.001 0.006 -0.000 0.004 0.004 0.006 0.002 0.000 0.002 0.007 0.002 0.000 -0.001 0.002 0.001 0.000 0.003 -0.001 -0.001 -0.001 0.003 0.003 0.000 0.015 0.002 0.004 -0.004 -0.002 0.015 -0.004 -0.001 0.009 -0.005 0.010 -0.000 -0.001 -0.003 0.004 -0.000 0.014 0.003 0.008 0.003 0.008 0.004 0.004 0.009 0.003 0.011 0.013 0.007 0.007 0.006 0.007 0.005 0.004 0.005 0.003 0.004 0.006 0.005 0.004 0.005 0.013 0.000 -0.000 0.003 0.003 0.004 0.004 0.010 0.003 0.005 0.002 0.001 0.004 0.006 0.011 0.010 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 -0.004 0.012 -0.002 0.011 0.011 0.007 0.017 -0.001 0.003 -0.003 0.003 0.001 -0.002 0.003 0.002 0.002 0.005 -0.002 0.003 -0.000 0.003 0.008 0.000 0.009 0.004 0.003 -0.002 -0.002 0.011 0.002 0.001 0.010 0.004 0.012 0.002 0.000 -0.002 0.006 0.000 0.011 0.017 0.116 0.019 0.088 0.034 0.074 0.074 0.051 0.151 0.129 0.142 0.047 0.133 0.138 0.030 0.098 0.021 0.024 0.085 -0.016 0.067 0.095 0.055 0.169 -0.000 0.013 -0.020 0.034 0.081 0.023 0.160 0.007 0.055 -0.003 -0.019 0.086 0.055 0.135 0.184 -0.023</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.100 1.264 1.527 1.348 1.464 1.158 1.257 1.327 1.502 0.725 0.001 0.000 -0.001 0.001 0.001 0.001 0.002 -0.001 0.003 -0.000 -0.355 -0.265 -0.436 -0.300 -0.224 -0.236 0.529 0.541 -0.204 0.506 0.002 0.004 0.024 0.015 0.009 0.001 -0.006 0.002 0.004 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.097 1.282 1.525 1.362 1.479 1.171 1.276 1.326 1.508 0.729 0.006 0.002 -0.003 0.006 0.004 0.003 0.010 -0.005 0.005 -0.001 -0.349 -0.254 -0.435 -0.275 -0.217 -0.228 0.524 0.537 -0.179 0.505 0.002 0.022 0.023 0.037 0.011 0.000 -0.011 0.012 0.004 0.029 0.020 0.124 0.021 0.096 0.038 0.078 0.083 0.054 0.162 0.141 0.149 0.054 0.139 0.145 0.035 0.102 0.026 0.027 0.089 -0.010 0.073 0.099 0.060 0.182 -0.000 0.013 -0.016 0.037 0.084 0.027 0.169 0.010 0.060 -0.001 -0.018 0.091 0.061 0.146 0.194 -0.022</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.311</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.754</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.294</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.360</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.77914668</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.76824583</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.77369626</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7297</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5027807E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.23156"
                        xFract="0.50136967"
                        y3="-0.05177"
                        yFract="-0.00613389"
                        z3="10.1741"
                        zFract="0.45788029"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.22441"
                        xFract="0.50052251"
                        y3="4.26583"
                        yFract="0.50543009"
                        z3="6.38533"
                        zFract="0.28736859"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="-0.01516"
                        xFract="-0.00179621"
                        y3="2.1394"
                        yFract="0.25348341"
                        z3="8.48128"
                        zFract="0.38169577"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.08487"
                        xFract="0.24702251"
                        y3="4.23261"
                        yFract="0.50149408"
                        z3="8.45325"
                        zFract="0.38043429"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.38094"
                        xFract="0.75603555"
                        y3="-0.00702"
                        yFract="-0.00083175"
                        z3="8.60431"
                        zFract="0.38723267"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.13039"
                        xFract="0.25241588"
                        y3="2.11746"
                        yFract="0.25088389"
                        z3="6.40948"
                        zFract="0.28845545"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="-0.01018"
                        xFract="-0.00120616"
                        y3="0.03709"
                        yFract="0.00439455"
                        z3="6.44435"
                        zFract="0.29002475"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.13077"
                        xFract="0.2524609"
                        y3="4.21297"
                        yFract="0.49916706"
                        z3="4.2589"
                        zFract="0.19166967"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.06303"
                        xFract="0.24443483"
                        y3="6.35408"
                        yFract="0.75285308"
                        z3="6.40794"
                        zFract="0.28838614"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.31396"
                        xFract="0.74809953"
                        y3="4.24286"
                        yFract="0.50270853"
                        z3="4.25115"
                        zFract="0.19132088"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.24926"
                        xFract="0.50346682"
                        y3="6.36164"
                        yFract="0.75374882"
                        z3="4.29545"
                        zFract="0.19331458"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="4.25031"
                        xFract="0.50359123"
                        y3="6.27929"
                        yFract="0.74399171"
                        z3="8.50269"
                        zFract="0.38265932"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.37152"
                        xFract="0.75491943"
                        y3="2.16008"
                        yFract="0.25593365"
                        z3="6.39839"
                        zFract="0.28795635"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.37912"
                        xFract="0.75581991"
                        y3="4.23573"
                        yFract="0.50186374"
                        z3="8.64367"
                        zFract="0.38900405"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-0.00928"
                        xFract="-0.00109953"
                        y3="6.28216"
                        yFract="0.74433175"
                        z3="8.68902"
                        zFract="0.391045"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-0.04911"
                        xFract="-0.00581872"
                        y3="4.23574"
                        yFract="0.50186493"
                        z3="6.36466"
                        zFract="0.28643834"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-0.01308"
                        xFract="-0.00154976"
                        y3="6.3659"
                        yFract="0.75425355"
                        z3="4.22542"
                        zFract="0.19016292"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.24056"
                        xFract="0.50243602"
                        y3="2.10535"
                        yFract="0.24944905"
                        z3="4.23175"
                        zFract="0.19044779"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2540"
                        xFract="0.50402844"
                        y3="0.03395"
                        yFract="0.00402251"
                        z3="6.34427"
                        zFract="0.2855207"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.31816"
                        xFract="0.74859716"
                        y3="0.00405"
                        yFract="0.00047986"
                        z3="4.28294"
                        zFract="0.19275158"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.41066"
                        xFract="0.75955687"
                        y3="6.32991"
                        yFract="0.74998934"
                        z3="6.4812"
                        zFract="0.29168317"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="4.2671"
                        xFract="0.50558057"
                        y3="2.23603"
                        yFract="0.26493246"
                        z3="8.47666"
                        zFract="0.38148785"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="0.00481"
                        xFract="0.00056991"
                        y3="2.11489"
                        yFract="0.25057938"
                        z3="4.2320"
                        zFract="0.19045905"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
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   </module>
</module>
