<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
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                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a5"
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        z3="0.0000"
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                        x3="2.1100"
                        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="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.09495"/>
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                        xFract="0.2500"
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                        yFract="0.0000"
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                        zFract="0.37981999"/>
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                        zFract="0.09495"/>
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                        yFract="0.2500"
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                        yFract="0.7500"
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                        zFract="0.18991"/>
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                        yFract="0.2500"
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                        xFract="0.5000"
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                        yFract="0.7500"
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                        zFract="0.18991"/>
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        yFract="0.5000"
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                        xFract="0.2500"
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                        yFract="0.7500"
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                        zFract="0.09495"/>
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                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                  <bond atomRefs2="a36 a54" order="S"/>
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                  <bond atomRefs2="a40 a60" 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="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="9.4395"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a7"
                           x3="6.3300"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
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                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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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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                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a21 a80" order="S"/>
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                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.33772"
                           xFract="0.75091469"
                           y3="6.32209"
                           yFract="0.7490628"
                           z3="9.42677"
                           zFract="0.42424707"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2161"
                           xFract="0.49953791"
                           y3="0.00437"
                           yFract="0.00051777"
                           z3="6.32854"
                           zFract="0.28481278"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33958"
                           xFract="0.75113507"
                           y3="4.16198"
                           yFract="0.49312559"
                           z3="8.43171"
                           zFract="0.3794649"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.05486"
                           xFract="0.0065"
                           y3="6.3205"
                           yFract="0.74887441"
                           z3="8.42703"
                           zFract="0.37925428"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21874"
                           xFract="0.49985071"
                           y3="2.12041"
                           yFract="0.25123341"
                           z3="8.42951"
                           zFract="0.37936589"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33989"
                           xFract="0.7511718"
                           y3="6.32659"
                           yFract="0.74959597"
                           z3="6.27556"
                           zFract="0.28242844"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10351"
                           xFract="0.24923104"
                           y3="2.1109"
                           yFract="0.25010664"
                           z3="6.33158"
                           zFract="0.28494959"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10393"
                           xFract="0.24928081"
                           y3="4.2147"
                           yFract="0.49937204"
                           z3="8.43399"
                           zFract="0.37956751"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.0990"
                           xFract="0.24869668"
                           y3="0.00931"
                           yFract="0.00110308"
                           z3="8.42095"
                           zFract="0.37898065"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00297"
                           xFract="0.0003519"
                           y3="4.21204"
                           yFract="0.49905687"
                           z3="6.33597"
                           zFract="0.28514716"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21199"
                           xFract="0.49905095"
                           y3="2.11071"
                           yFract="0.25008412"
                           z3="4.20515"
                           zFract="0.18925068"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21695"
                           xFract="0.49963863"
                           y3="4.21375"
                           yFract="0.49925948"
                           z3="6.33306"
                           zFract="0.2850162"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10143"
                           xFract="0.2489846"
                           y3="6.33054"
                           yFract="0.75006398"
                           z3="6.32887"
                           zFract="0.28482763"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10708"
                           xFract="0.24965403"
                           y3="0.00208"
                           yFract="0.00024645"
                           z3="4.21651"
                           zFract="0.18976193"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00799"
                           xFract="0.00094668"
                           y3="2.10582"
                           yFract="0.24950474"
                           z3="4.22604"
                           zFract="0.19019082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21568"
                           xFract="0.49948815"
                           y3="6.32921"
                           yFract="0.7499064"
                           z3="4.20631"
                           zFract="0.18930288"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00441"
                           xFract="0.00052251"
                           y3="0.00801"
                           yFract="0.00094905"
                           z3="6.32947"
                           zFract="0.28485464"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00222"
                           xFract="0.00026303"
                           y3="2.11586"
                           yFract="0.25069431"
                           z3="8.46708"
                           zFract="0.38105671"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11066"
                           xFract="0.2500782"
                           y3="4.21955"
                           yFract="0.49994668"
                           z3="4.21452"
                           zFract="0.18967237"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32821"
                           xFract="0.74978791"
                           y3="4.22099"
                           yFract="0.5001173"
                           z3="4.21253"
                           zFract="0.18958281"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34111"
                           xFract="0.75131635"
                           y3="2.1078"
                           yFract="0.24973934"
                           z3="6.33826"
                           zFract="0.28525023"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00608"
                           xFract="0.00072038"
                           y3="6.33146"
                           yFract="0.75017299"
                           z3="4.21302"
                           zFract="0.18960486"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34194"
                           xFract="0.75141469"
                           y3="0.06678"
                           yFract="0.00791232"
                           z3="8.42155"
                           zFract="0.37900765"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.15809"
                           xFract="0.49266469"
                           y3="6.31835"
                           yFract="0.74861967"
                           z3="8.42215"
                           zFract="0.37903465"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33126"
                           xFract="0.75014929"
                           y3="-0.00097"
                           yFract="-0.00011493"
                           z3="4.21276"
                           zFract="0.18959316"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01138"
                           xFract="0.00134834"
                           y3="2.12438"
                           yFract="0.25170379"
                           z3="6.28741"
                           zFract="0.28296175"/>
                     <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="2.13177"
                           xFract="0.25257938"
                           y3="-0.00313"
                           yFract="-0.00037085"
                           z3="6.33067"
                           zFract="0.28490864"/>
                     <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="0.0149"
                           xFract="0.0017654"
                           y3="0.01387"
                           yFract="0.00164336"
                           z3="4.22112"
                           zFract="0.1899694"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00109123"
                           y3="-0.01582"
                           yFract="-0.00187441"
                           z3="8.46125"
                           zFract="0.38079433"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.08732"
                           yFract="0.2473128"
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                           xFract="0.25133649"
                           y3="2.10953"
                           yFract="0.24994431"
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                           zFract="0.37975563"/>
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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="0.49829858"
                           y3="2.10691"
                           yFract="0.24963389"
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                           zFract="0.28523222"/>
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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="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49800592"
                           y3="0.00018"
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                           xFract="0.50095616"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74991469"
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                           yFract="0.25009953"
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                           xFract="0.74844905"
                           y3="2.11633"
                           yFract="0.25075"
                           z3="8.44975"
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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="-0.00116825"
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                           yFract="0.74787796"
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                           zFract="0.2855486"/>
                     <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"/>
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                           id="a65"
                           x3="2.11386"
                           xFract="0.25045735"
                           y3="4.22396"
                           yFract="0.50046919"
                           z3="6.33775"
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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 a67" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34649"
                           xFract="0.75195379"
                           y3="6.31268"
                           yFract="0.74794787"
                           z3="9.51147"
                           zFract="0.42805896"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21177"
                           xFract="0.49902488"
                           y3="0.00807"
                           yFract="0.00095616"
                           z3="6.32856"
                           zFract="0.28481368"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35088"
                           xFract="0.75247393"
                           y3="4.10061"
                           yFract="0.48585427"
                           z3="8.42048"
                           zFract="0.3789595"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.11178"
                           xFract="0.01324408"
                           y3="6.31044"
                           yFract="0.74768246"
                           z3="8.4109"
                           zFract="0.37852835"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21467"
                           xFract="0.49936848"
                           y3="2.13126"
                           yFract="0.25251896"
                           z3="8.41808"
                           zFract="0.37885149"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35018"
                           xFract="0.752391"
                           y3="6.32238"
                           yFract="0.74909716"
                           z3="6.22125"
                           zFract="0.27998425"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09648"
                           xFract="0.2483981"
                           y3="2.11147"
                           yFract="0.25017417"
                           z3="6.33341"
                           zFract="0.28503195"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09729"
                           xFract="0.24849408"
                           y3="4.20574"
                           yFract="0.49831043"
                           z3="8.42775"
                           zFract="0.37928668"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08698"
                           xFract="0.24727251"
                           y3="0.02253"
                           yFract="0.00266943"
                           z3="8.39897"
                           zFract="0.37799145"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00642"
                           xFract="0.00076066"
                           y3="4.20198"
                           yFract="0.49786493"
                           z3="6.34229"
                           zFract="0.28543159"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20238"
                           xFract="0.49791232"
                           y3="2.11107"
                           yFract="0.25012678"
                           z3="4.18927"
                           zFract="0.188536"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21352"
                           xFract="0.49923223"
                           y3="4.20725"
                           yFract="0.49848934"
                           z3="6.3370"
                           zFract="0.28519352"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09255"
                           xFract="0.24793246"
                           y3="6.33159"
                           yFract="0.75018839"
                           z3="6.32548"
                           zFract="0.28467507"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10458"
                           xFract="0.24935782"
                           y3="0.00416"
                           yFract="0.00049289"
                           z3="4.21331"
                           zFract="0.18961791"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01754"
                           xFract="0.0020782"
                           y3="2.10117"
                           yFract="0.24895379"
                           z3="4.23123"
                           zFract="0.19042439"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20814"
                           xFract="0.49859479"
                           y3="6.32868"
                           yFract="0.7498436"
                           z3="4.19187"
                           zFract="0.18865302"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00956"
                           xFract="0.0011327"
                           y3="0.01787"
                           yFract="0.0021173"
                           z3="6.33019"
                           zFract="0.28488704"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0070"
                           xFract="0.00082938"
                           y3="2.12257"
                           yFract="0.25148934"
                           z3="8.49833"
                           zFract="0.3824631"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11144"
                           xFract="0.25017062"
                           y3="4.21927"
                           yFract="0.49991351"
                           z3="4.20835"
                           zFract="0.18939469"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32605"
                           xFract="0.74953199"
                           y3="4.22013"
                           yFract="0.5000154"
                           z3="4.20408"
                           zFract="0.18920252"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35437"
                           xFract="0.75288744"
                           y3="2.10506"
                           yFract="0.24941469"
                           z3="6.34537"
                           zFract="0.28557021"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01552"
                           xFract="0.00183886"
                           y3="6.33309"
                           yFract="0.75036611"
                           z3="4.20482"
                           zFract="0.18923582"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35475"
                           xFract="0.75293246"
                           y3="0.13525"
                           yFract="0.01602488"
                           z3="8.40203"
                           zFract="0.37812916"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.09461"
                           xFract="0.48514336"
                           y3="6.30604"
                           yFract="0.74716114"
                           z3="8.40128"
                           zFract="0.37809541"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33214"
                           xFract="0.75025355"
                           y3="-0.00023"
                           yFract="-0.00002725"
                           z3="4.20479"
                           zFract="0.18923447"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.02309"
                           xFract="0.00273578"
                           y3="2.14137"
                           yFract="0.25371682"
                           z3="6.24314"
                           zFract="0.2809694"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.15622"
                           xFract="0.2554763"
                           y3="-0.0065"
                           yFract="-0.00077014"
                           z3="6.33322"
                           zFract="0.2850234"/>
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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="0.03007"
                           xFract="0.0035628"
                           y3="0.02718"
                           yFract="0.00322038"
                           z3="4.22346"
                           zFract="0.19007471"/>
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                           xFract="-0.00209242"
                           y3="-0.03361"
                           yFract="-0.00398223"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <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="0.75209005"
                           y3="6.31167"
                           yFract="0.7478282"
                           z3="9.51846"
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                           xFract="0.49902251"
                           y3="0.0069"
                           yFract="0.00081754"
                           z3="6.33005"
                           zFract="0.28488074"/>
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                           x3="6.35263"
                           xFract="0.75268128"
                           y3="4.10023"
                           yFract="0.48580924"
                           z3="8.41771"
                           zFract="0.37883483"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.11059"
                           xFract="0.01310308"
                           y3="6.31027"
                           yFract="0.74766232"
                           z3="8.4083"
                           zFract="0.37841134"/>
                     <atom elementType="Ni"
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                           xFract="0.49901303"
                           y3="2.13141"
                           yFract="0.25253673"
                           z3="8.41711"
                           zFract="0.37880783"/>
                     <atom elementType="Ni"
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                           x3="6.35012"
                           xFract="0.75238389"
                           y3="6.32173"
                           yFract="0.74902014"
                           z3="6.22203"
                           zFract="0.28001935"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09614"
                           xFract="0.24835782"
                           y3="2.1111"
                           yFract="0.25013033"
                           z3="6.33307"
                           zFract="0.28501665"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.0968"
                           xFract="0.24843602"
                           y3="4.20183"
                           yFract="0.49784716"
                           z3="8.42716"
                           zFract="0.37926013"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08608"
                           xFract="0.24716588"
                           y3="0.02652"
                           yFract="0.00314218"
                           z3="8.39608"
                           zFract="0.37786139"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00663"
                           xFract="0.00078555"
                           y3="4.20036"
                           yFract="0.49767299"
                           z3="6.3421"
                           zFract="0.28542304"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20083"
                           xFract="0.49772867"
                           y3="2.11066"
                           yFract="0.2500782"
                           z3="4.18843"
                           zFract="0.1884982"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21348"
                           xFract="0.49922749"
                           y3="4.20734"
                           yFract="0.4985"
                           z3="6.33762"
                           zFract="0.28522142"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.0923"
                           xFract="0.24790284"
                           y3="6.33202"
                           yFract="0.75023934"
                           z3="6.32284"
                           zFract="0.28455626"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10517"
                           xFract="0.24942773"
                           y3="0.00402"
                           yFract="0.0004763"
                           z3="4.21349"
                           zFract="0.18962601"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01901"
                           xFract="0.00225237"
                           y3="2.10081"
                           yFract="0.24891114"
                           z3="4.22913"
                           zFract="0.19032988"/>
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                           id="a21"
                           x3="4.20519"
                           xFract="0.49824526"
                           y3="6.32898"
                           yFract="0.74987915"
                           z3="4.19148"
                           zFract="0.18863546"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01006"
                           xFract="0.00119194"
                           y3="0.01954"
                           yFract="0.00231517"
                           z3="6.33124"
                           zFract="0.28493429"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0098"
                           xFract="0.00116114"
                           y3="2.12355"
                           yFract="0.25160545"
                           z3="8.50281"
                           zFract="0.38266472"/>
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                           id="a25"
                           x3="2.11156"
                           xFract="0.25018483"
                           y3="4.21945"
                           yFract="0.49993483"
                           z3="4.20745"
                           zFract="0.18935419"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="6.32569"
                           xFract="0.74948934"
                           y3="4.21845"
                           yFract="0.49981635"
                           z3="4.20342"
                           zFract="0.18917282"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.35652"
                           xFract="0.75314218"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="6.34335"
                           zFract="0.2854793"/>
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                           x3="0.01885"
                           xFract="0.00223341"
                           y3="6.33326"
                           yFract="0.75038626"
                           z3="4.20375"
                           zFract="0.18918767"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7530391"
                           y3="0.13531"
                           yFract="0.01603199"
                           z3="8.40126"
                           zFract="0.37809451"/>
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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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                           id="a39"
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                           xFract="0.4850936"
                           y3="6.30546"
                           yFract="0.74709242"
                           z3="8.39832"
                           zFract="0.3779622"/>
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                           x3="6.3317"
                           xFract="0.75020142"
                           y3="0.00131"
                           yFract="0.00015521"
                           z3="4.20425"
                           zFract="0.18921017"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
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                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a40 a57" 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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                           x3="6.35802"
                           xFract="0.75331991"
                           y3="6.3025"
                           yFract="0.74674171"
                           z3="9.58138"
                           zFract="0.43120522"/>
                     <atom elementType="Ni"
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                           x3="4.2116"
                           xFract="0.49900474"
                           y3="-0.00363"
                           yFract="-0.00043009"
                           z3="6.34346"
                           zFract="0.28548425"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36831"
                           xFract="0.7545391"
                           y3="4.09685"
                           yFract="0.48540877"
                           z3="8.39277"
                           zFract="0.37771242"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.09992"
                           xFract="0.01183886"
                           y3="6.30877"
                           yFract="0.7474846"
                           z3="8.38497"
                           zFract="0.37736139"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.18463"
                           xFract="0.49580924"
                           y3="2.13277"
                           yFract="0.25269787"
                           z3="8.40838"
                           zFract="0.37841494"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34958"
                           xFract="0.75231991"
                           y3="6.31589"
                           yFract="0.7483282"
                           z3="6.22901"
                           zFract="0.28033348"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09309"
                           xFract="0.24799645"
                           y3="2.10778"
                           yFract="0.24973697"
                           z3="6.33005"
                           zFract="0.28488074"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09235"
                           xFract="0.24790877"
                           y3="4.16672"
                           yFract="0.4936872"
                           z3="8.42184"
                           zFract="0.3790207"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07796"
                           xFract="0.24620379"
                           y3="0.06237"
                           yFract="0.00738981"
                           z3="8.37008"
                           zFract="0.37669127"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00847"
                           xFract="0.00100355"
                           y3="4.18576"
                           yFract="0.49594313"
                           z3="6.34039"
                           zFract="0.28534608"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18694"
                           xFract="0.49608294"
                           y3="2.10699"
                           yFract="0.24964336"
                           z3="4.18086"
                           zFract="0.18815752"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21311"
                           xFract="0.49918365"
                           y3="4.20809"
                           yFract="0.49858886"
                           z3="6.34321"
                           zFract="0.285473"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09006"
                           xFract="0.24763744"
                           y3="6.33588"
                           yFract="0.75069668"
                           z3="6.2991"
                           zFract="0.28348785"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11049"
                           xFract="0.25005806"
                           y3="0.00278"
                           yFract="0.00032938"
                           z3="4.2151"
                           zFract="0.18969847"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03222"
                           xFract="0.00381754"
                           y3="2.09751"
                           yFract="0.24852014"
                           z3="4.21015"
                           zFract="0.1894757"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17864"
                           xFract="0.49509953"
                           y3="6.33165"
                           yFract="0.7501955"
                           z3="4.18797"
                           zFract="0.1884775"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01449"
                           xFract="0.00171682"
                           y3="0.03463"
                           yFract="0.00410308"
                           z3="6.34066"
                           zFract="0.28535824"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.03496"
                           xFract="0.00414218"
                           y3="2.13234"
                           yFract="0.25264692"
                           z3="8.54314"
                           zFract="0.38447975"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11261"
                           xFract="0.25030924"
                           y3="4.22104"
                           yFract="0.50012322"
                           z3="4.19933"
                           zFract="0.18898875"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32248"
                           xFract="0.749109"
                           y3="4.20332"
                           yFract="0.4980237"
                           z3="4.19743"
                           zFract="0.18890324"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.37587"
                           xFract="0.75543483"
                           y3="2.10025"
                           yFract="0.24884479"
                           z3="6.32511"
                           zFract="0.28465842"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04881"
                           xFract="0.00578318"
                           y3="6.33479"
                           yFract="0.75056754"
                           z3="4.19413"
                           zFract="0.18875473"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36378"
                           xFract="0.75400237"
                           y3="0.13584"
                           yFract="0.01609479"
                           z3="8.39432"
                           zFract="0.37778218"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.09044"
                           xFract="0.48464929"
                           y3="6.30026"
                           yFract="0.7464763"
                           z3="8.37169"
                           zFract="0.37676373"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32776"
                           xFract="0.7497346"
                           y3="0.01521"
                           yFract="0.00180213"
                           z3="4.19938"
                           zFract="0.188991"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02562"
                           xFract="0.00303555"
                           y3="2.16521"
                           yFract="0.25654147"
                           z3="6.23134"
                           zFract="0.28043834"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.18099"
                           xFract="0.25841114"
                           y3="-0.00711"
                           yFract="-0.00084242"
                           z3="6.3479"
                           zFract="0.28568407"/>
                     <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="0.03048"
                           xFract="0.00361137"
                           y3="0.01853"
                           yFract="0.0021955"
                           z3="4.23353"
                           zFract="0.1905279"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0029"
                           xFract="-0.0003436"
                           y3="-0.04877"
                           yFract="-0.00577844"
                           z3="8.51662"
                           zFract="0.38328623"/>
                     <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="2.11811"
                           xFract="0.2509609"
                           y3="2.03257"
                           yFract="0.24082583"
                           z3="4.27138"
                           zFract="0.19223132"/>
                     <atom elementType="O"
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                           x3="2.14344"
                           xFract="0.25396209"
                           y3="2.12248"
                           yFract="0.25147867"
                           z3="8.43055"
                           zFract="0.37941269"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.1817"
                           xFract="0.49546209"
                           y3="2.10228"
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                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36081"
                           xFract="0.75365047"
                           y3="6.29949"
                           yFract="0.74638507"
                           z3="9.61801"
                           zFract="0.43285374"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21187"
                           xFract="0.49903673"
                           y3="-0.00629"
                           yFract="-0.00074526"
                           z3="6.34715"
                           zFract="0.28565032"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37139"
                           xFract="0.75490403"
                           y3="4.10501"
                           yFract="0.48637559"
                           z3="8.38956"
                           zFract="0.37756796"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.09182"
                           xFract="0.01087915"
                           y3="6.30988"
                           yFract="0.74761611"
                           z3="8.38411"
                           zFract="0.37732268"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.18209"
                           xFract="0.49550829"
                           y3="2.13197"
                           yFract="0.25260308"
                           z3="8.40891"
                           zFract="0.37843879"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34967"
                           xFract="0.75233057"
                           y3="6.31407"
                           yFract="0.74811256"
                           z3="6.22925"
                           zFract="0.28034428"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09388"
                           xFract="0.24809005"
                           y3="2.10732"
                           yFract="0.24968246"
                           z3="6.32723"
                           zFract="0.28475383"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09136"
                           xFract="0.24779147"
                           y3="4.16254"
                           yFract="0.49319194"
                           z3="8.42016"
                           zFract="0.37894509"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07775"
                           xFract="0.24617891"
                           y3="0.06645"
                           yFract="0.00787322"
                           z3="8.36785"
                           zFract="0.37659091"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00944"
                           xFract="0.00111848"
                           y3="4.18508"
                           yFract="0.49586256"
                           z3="6.33904"
                           zFract="0.28528533"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18347"
                           xFract="0.4956718"
                           y3="2.10539"
                           yFract="0.24945379"
                           z3="4.18266"
                           zFract="0.18823852"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21317"
                           xFract="0.49919076"
                           y3="4.20784"
                           yFract="0.49855924"
                           z3="6.34523"
                           zFract="0.28556391"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08883"
                           xFract="0.24749171"
                           y3="6.33653"
                           yFract="0.7507737"
                           z3="6.30119"
                           zFract="0.28358191"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11216"
                           xFract="0.25025592"
                           y3="0.00345"
                           yFract="0.00040877"
                           z3="4.21675"
                           zFract="0.18977273"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03612"
                           xFract="0.00427962"
                           y3="2.09635"
                           yFract="0.2483827"
                           z3="4.20526"
                           zFract="0.18925563"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17604"
                           xFract="0.49479147"
                           y3="6.33252"
                           yFract="0.75029858"
                           z3="4.18812"
                           zFract="0.18848425"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01459"
                           xFract="0.00172867"
                           y3="0.03779"
                           yFract="0.00447749"
                           z3="6.34375"
                           zFract="0.2854973"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0395"
                           xFract="0.00468009"
                           y3="2.13496"
                           yFract="0.25295735"
                           z3="8.5537"
                           zFract="0.384955"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11299"
                           xFract="0.25035427"
                           y3="4.22066"
                           yFract="0.5000782"
                           z3="4.19749"
                           zFract="0.18890594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32133"
                           xFract="0.74897275"
                           y3="4.20312"
                           yFract="0.4980"
                           z3="4.19756"
                           zFract="0.18890909"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.37949"
                           xFract="0.75586374"
                           y3="2.09789"
                           yFract="0.24856517"
                           z3="6.32364"
                           zFract="0.28459226"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0530"
                           xFract="0.00627962"
                           y3="6.33546"
                           yFract="0.75064692"
                           z3="4.19312"
                           zFract="0.18870927"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36538"
                           xFract="0.75419194"
                           y3="0.13103"
                           yFract="0.01552488"
                           z3="8.3942"
                           zFract="0.37777678"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.09335"
                           xFract="0.48499408"
                           y3="6.30012"
                           yFract="0.74645972"
                           z3="8.36803"
                           zFract="0.37659901"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32641"
                           xFract="0.74957464"
                           y3="0.01479"
                           yFract="0.00175237"
                           z3="4.19873"
                           zFract="0.18896175"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02473"
                           xFract="0.00293009"
                           y3="2.16779"
                           yFract="0.25684716"
                           z3="6.23304"
                           zFract="0.28051485"/>
                     <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="2.1843"
                           xFract="0.25880332"
                           y3="-0.00541"
                           yFract="-0.000641"
                           z3="6.34959"
                           zFract="0.28576013"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.02878"
                           xFract="0.00340995"
                           y3="0.01603"
                           yFract="0.00189929"
                           z3="4.23788"
                           zFract="0.19072367"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00033"
                           xFract="-0.0000391"
                           y3="-0.0485"
                           yFract="-0.00574645"
                           z3="8.52092"
                           zFract="0.38347975"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25101777"
                           y3="2.02888"
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                           zFract="0.19239559"/>
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                           xFract="0.25387559"
                           y3="2.12517"
                           yFract="0.25179739"
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                           zFract="0.37937894"/>
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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="0.49542654"
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                           yFract="0.24902844"
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                           zFract="0.28657966"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.2500"
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                           xFract="0.74798934"
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                           yFract="0.24901659"
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                           xFract="0.74361967"
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                           yFract="0.25480924"
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                           xFract="0.0000"
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                           xFract="-0.00355806"
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                           yFract="0.74173934"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.11711"
                           xFract="0.25084242"
                           y3="4.23859"
                           yFract="0.50220261"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00116114"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.753891"
                           y3="6.29699"
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                           y3="4.11752"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.74787915"
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                           yFract="0.25243128"
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                           y3="6.31219"
                           yFract="0.74788981"
                           z3="6.22682"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
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                           y3="2.10742"
                           yFract="0.24969431"
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                           y3="4.16445"
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
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                           xFract="0.24635071"
                           y3="0.06473"
                           yFract="0.00766943"
                           z3="8.37028"
                           zFract="0.37670027"/>
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                           xFract="0.7500"
                           y3="6.3300"
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                           yFract="0.496109"
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                           xFract="0.0000"
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                           y3="2.10354"
                           yFract="0.2492346"
                           z3="4.18741"
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                           y3="4.2069"
                           yFract="0.49844787"
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                           zFract="0.28565932"/>
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                           xFract="0.2472654"
                           y3="6.3368"
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                           zFract="0.28400135"/>
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                           y3="0.00473"
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                           yFract="0.24823341"
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                           y3="6.33329"
                           yFract="0.75038981"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.00162204"
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                           yFract="0.00471682"
                           z3="6.34698"
                           zFract="0.28564266"/>
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                           xFract="0.00484123"
                           y3="2.13755"
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                           z3="8.56279"
                           zFract="0.38536409"/>
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                           xFract="0.25040521"
                           y3="4.21985"
                           yFract="0.49998223"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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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"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74882464"
                           y3="4.20618"
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                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.36784"
                           xFract="0.75448341"
                           y3="6.29084"
                           yFract="0.74536019"
                           z3="9.68517"
                           zFract="0.43587624"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21262"
                           xFract="0.49912559"
                           y3="-0.01221"
                           yFract="-0.00144668"
                           z3="6.35698"
                           zFract="0.28609271"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37637"
                           xFract="0.75549408"
                           y3="4.14835"
                           yFract="0.49151066"
                           z3="8.39321"
                           zFract="0.37773222"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.05867"
                           xFract="0.00695142"
                           y3="6.31758"
                           yFract="0.74852844"
                           z3="8.39869"
                           zFract="0.37797885"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.19076"
                           xFract="0.49653555"
                           y3="2.12696"
                           yFract="0.25200948"
                           z3="8.41933"
                           zFract="0.37890774"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35106"
                           xFract="0.75249526"
                           y3="6.30757"
                           yFract="0.74734242"
                           z3="6.22084"
                           zFract="0.2799658"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10042"
                           xFract="0.24886493"
                           y3="2.10767"
                           yFract="0.24972393"
                           z3="6.31524"
                           zFract="0.28421422"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08896"
                           xFract="0.24750711"
                           y3="4.16916"
                           yFract="0.4939763"
                           z3="8.41395"
                           zFract="0.37866562"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08278"
                           xFract="0.24677488"
                           y3="0.06048"
                           yFract="0.00716588"
                           z3="8.37627"
                           zFract="0.37696985"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01399"
                           xFract="0.00165758"
                           y3="4.19229"
                           yFract="0.49671682"
                           z3="6.33288"
                           zFract="0.2850081"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.17528"
                           xFract="0.49470142"
                           y3="2.09899"
                           yFract="0.2486955"
                           z3="4.19911"
                           zFract="0.18897885"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21356"
                           xFract="0.49923697"
                           y3="4.20457"
                           yFract="0.4981718"
                           z3="6.35258"
                           zFract="0.28589469"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08222"
                           xFract="0.24670853"
                           y3="6.33747"
                           yFract="0.75088507"
                           z3="6.33349"
                           zFract="0.28503555"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11693"
                           xFract="0.25082109"
                           y3="0.00789"
                           yFract="0.00093483"
                           z3="4.22519"
                           zFract="0.19015257"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0475"
                           xFract="0.00562796"
                           y3="2.0920"
                           yFract="0.2478673"
                           z3="4.19476"
                           zFract="0.18878308"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18226"
                           xFract="0.49552844"
                           y3="6.33519"
                           yFract="0.75061493"
                           z3="4.19168"
                           zFract="0.18864446"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01148"
                           xFract="0.00136019"
                           y3="0.04476"
                           yFract="0.00530332"
                           z3="6.35493"
                           zFract="0.28600045"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.04423"
                           xFract="0.00524052"
                           y3="2.14393"
                           yFract="0.25402014"
                           z3="8.58522"
                           zFract="0.38637354"/>
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                           id="a25"
                           x3="2.11446"
                           xFract="0.25052844"
                           y3="4.21786"
                           yFract="0.49974645"
                           z3="4.19334"
                           zFract="0.18871917"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="6.3170"
                           xFract="0.74845972"
                           y3="4.21375"
                           yFract="0.49925948"
                           z3="4.20301"
                           zFract="0.18915437"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75654739"
                           y3="2.08693"
                           yFract="0.24726659"
                           z3="6.33239"
                           zFract="0.28498605"/>
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                           xFract="0.0062737"
                           y3="6.33859"
                           yFract="0.75101777"
                           z3="4.19511"
                           zFract="0.18879883"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75460664"
                           y3="0.10608"
                           yFract="0.01256872"
                           z3="8.39865"
                           zFract="0.37797705"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.48695142"
                           y3="6.30293"
                           yFract="0.74679265"
                           z3="8.36859"
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                           xFract="0.74906398"
                           y3="0.00107"
                           yFract="0.00012678"
                           z3="4.19878"
                           zFract="0.188964"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="6.36951"
                           xFract="0.75468128"
                           y3="6.28827"
                           yFract="0.74505569"
                           z3="9.71788"
                           zFract="0.43734833"/>
                     <atom elementType="Ni"
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                           xFract="0.49904739"
                           y3="-0.01283"
                           yFract="-0.00152014"
                           z3="6.35824"
                           zFract="0.28614941"/>
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                           x3="6.37679"
                           xFract="0.75554384"
                           y3="4.15557"
                           yFract="0.49236611"
                           z3="8.39606"
                           zFract="0.37786049"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0529"
                           xFract="0.00626777"
                           y3="6.31963"
                           yFract="0.74877133"
                           z3="8.4035"
                           zFract="0.37819532"/>
                     <atom elementType="Ni"
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                           x3="4.19422"
                           xFract="0.4969455"
                           y3="2.12623"
                           yFract="0.25192299"
                           z3="8.42227"
                           zFract="0.37904005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35152"
                           xFract="0.75254976"
                           y3="6.30579"
                           yFract="0.74713152"
                           z3="6.21813"
                           zFract="0.27984383"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1014"
                           xFract="0.24898104"
                           y3="2.10806"
                           yFract="0.24977014"
                           z3="6.31474"
                           zFract="0.28419172"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.0887"
                           xFract="0.2474763"
                           y3="4.17325"
                           yFract="0.4944609"
                           z3="8.4122"
                           zFract="0.37858686"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08425"
                           xFract="0.24694905"
                           y3="0.05776"
                           yFract="0.0068436"
                           z3="8.37948"
                           zFract="0.37711431"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01512"
                           xFract="0.00179147"
                           y3="4.19336"
                           yFract="0.4968436"
                           z3="6.33155"
                           zFract="0.28494824"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.17519"
                           xFract="0.49469076"
                           y3="2.09776"
                           yFract="0.24854976"
                           z3="4.20342"
                           zFract="0.18917282"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21348"
                           xFract="0.49922749"
                           y3="4.20298"
                           yFract="0.49798341"
                           z3="6.35398"
                           zFract="0.2859577"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08024"
                           xFract="0.24647393"
                           y3="6.33789"
                           yFract="0.75093483"
                           z3="6.34011"
                           zFract="0.28533348"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11739"
                           xFract="0.25087559"
                           y3="0.00785"
                           yFract="0.00093009"
                           z3="4.22746"
                           zFract="0.19025473"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.04826"
                           xFract="0.00571801"
                           y3="2.0911"
                           yFract="0.24776066"
                           z3="4.19499"
                           zFract="0.18879343"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18335"
                           xFract="0.49565758"
                           y3="6.33551"
                           yFract="0.75065284"
                           z3="4.19273"
                           zFract="0.18869172"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01053"
                           xFract="0.00124763"
                           y3="0.04641"
                           yFract="0.00549882"
                           z3="6.35807"
                           zFract="0.28614176"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.04362"
                           xFract="0.00516825"
                           y3="2.14635"
                           yFract="0.25430687"
                           z3="8.59282"
                           zFract="0.38671557"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11476"
                           xFract="0.25056398"
                           y3="4.2181"
                           yFract="0.49977488"
                           z3="4.19265"
                           zFract="0.18868812"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31594"
                           xFract="0.74833412"
                           y3="4.2156"
                           yFract="0.49947867"
                           z3="4.20448"
                           zFract="0.18922052"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38623"
                           xFract="0.75666232"
                           y3="2.08398"
                           yFract="0.24691706"
                           z3="6.33601"
                           zFract="0.28514896"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.05245"
                           xFract="0.00621445"
                           y3="6.33974"
                           yFract="0.75115403"
                           z3="4.19592"
                           zFract="0.18883528"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36966"
                           xFract="0.75469905"
                           y3="0.1001"
                           yFract="0.01186019"
                           z3="8.40064"
                           zFract="0.37806661"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.11412"
                           xFract="0.48745498"
                           y3="6.30374"
                           yFract="0.74688863"
                           z3="8.37053"
                           zFract="0.37671152"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32148"
                           xFract="0.74899052"
                           y3="-0.00172"
                           yFract="-0.00020379"
                           z3="4.19912"
                           zFract="0.1889793"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0182"
                           xFract="0.0021564"
                           y3="2.16425"
                           yFract="0.25642773"
                           z3="6.25203"
                           zFract="0.28136949"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.18622"
                           xFract="0.25903081"
                           y3="0.00748"
                           yFract="0.00088626"
                           z3="6.34889"
                           zFract="0.28572862"/>
                     <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"
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                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
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                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
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                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
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                     <bond atomRefs2="a32 a75" order="S"/>
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                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
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                     <bond atomRefs2="a34 a55" order="S"/>
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                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.37105"
                           xFract="0.75486374"
                           y3="6.28534"
                           yFract="0.74470853"
                           z3="9.75477"
                           zFract="0.43900855"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21026"
                           xFract="0.49884597"
                           y3="-0.01271"
                           yFract="-0.00150592"
                           z3="6.35832"
                           zFract="0.28615302"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37633"
                           xFract="0.75548934"
                           y3="4.1593"
                           yFract="0.49280806"
                           z3="8.40106"
                           zFract="0.37808551"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.04936"
                           xFract="0.00584834"
                           y3="6.32192"
                           yFract="0.74904265"
                           z3="8.40992"
                           zFract="0.37848425"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.19903"
                           xFract="0.4975154"
                           y3="2.12622"
                           yFract="0.2519218"
                           z3="8.42578"
                           zFract="0.37919802"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35199"
                           xFract="0.75260545"
                           y3="6.30348"
                           yFract="0.74685782"
                           z3="6.21505"
                           zFract="0.27970522"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10154"
                           xFract="0.24899763"
                           y3="2.10878"
                           yFract="0.24985545"
                           z3="6.31749"
                           zFract="0.28431548"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08889"
                           xFract="0.24749882"
                           y3="4.18019"
                           yFract="0.49528318"
                           z3="8.40992"
                           zFract="0.37848425"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08595"
                           xFract="0.24715047"
                           y3="0.05393"
                           yFract="0.00638981"
                           z3="8.38397"
                           zFract="0.37731638"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01625"
                           xFract="0.00192536"
                           y3="4.19334"
                           yFract="0.49684123"
                           z3="6.33052"
                           zFract="0.28490189"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.17739"
                           xFract="0.49495142"
                           y3="2.0968"
                           yFract="0.24843602"
                           z3="4.20816"
                           zFract="0.18938614"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21318"
                           xFract="0.49919194"
                           y3="4.20037"
                           yFract="0.49767417"
                           z3="6.35504"
                           zFract="0.2860054"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07768"
                           xFract="0.24617062"
                           y3="6.33864"
                           yFract="0.7510237"
                           z3="6.34465"
                           zFract="0.2855378"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11698"
                           xFract="0.25082701"
                           y3="0.00636"
                           yFract="0.00075355"
                           z3="4.23017"
                           zFract="0.19037669"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.04644"
                           xFract="0.00550237"
                           y3="2.09033"
                           yFract="0.24766943"
                           z3="4.19863"
                           zFract="0.18895725"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18344"
                           xFract="0.49566825"
                           y3="6.3354"
                           yFract="0.75063981"
                           z3="4.19413"
                           zFract="0.18875473"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00932"
                           xFract="0.00110427"
                           y3="0.04832"
                           yFract="0.00572512"
                           z3="6.36231"
                           zFract="0.28633258"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.04104"
                           xFract="0.00486256"
                           y3="2.14945"
                           yFract="0.25467417"
                           z3="8.60147"
                           zFract="0.38710486"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11494"
                           xFract="0.25058531"
                           y3="4.2196"
                           yFract="0.49995261"
                           z3="4.1922"
                           zFract="0.18866787"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31478"
                           xFract="0.74819668"
                           y3="4.21611"
                           yFract="0.4995391"
                           z3="4.20611"
                           zFract="0.18929388"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3870"
                           xFract="0.75675355"
                           y3="2.08038"
                           yFract="0.24649052"
                           z3="6.34143"
                           zFract="0.28539289"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.05182"
                           xFract="0.00613981"
                           y3="6.34147"
                           yFract="0.751359"
                           z3="4.1971"
                           zFract="0.18888839"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.37034"
                           xFract="0.75477962"
                           y3="0.09371"
                           yFract="0.01110308"
                           z3="8.40407"
                           zFract="0.37822097"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.11916"
                           xFract="0.48805213"
                           y3="6.30472"
                           yFract="0.74700474"
                           z3="8.37463"
                           zFract="0.37689604"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3214"
                           xFract="0.74898104"
                           y3="-0.00359"
                           yFract="-0.00042536"
                           z3="4.19996"
                           zFract="0.1890171"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01848"
                           xFract="0.00218957"
                           y3="2.16285"
                           yFract="0.25626185"
                           z3="6.25484"
                           zFract="0.28149595"/>
                     <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="2.18538"
                           xFract="0.25893128"
                           y3="0.01002"
                           yFract="0.0011872"
                           z3="6.34947"
                           zFract="0.28575473"/>
                     <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="0.01261"
                           xFract="0.00149408"
                           y3="0.00963"
                           yFract="0.001141"
                           z3="4.26806"
                           zFract="0.19208191"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00087"
                           xFract="0.00010308"
                           y3="-0.0248"
                           yFract="-0.00293839"
                           z3="8.5234"
                           zFract="0.38359136"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11263"
                           xFract="0.25031161"
                           y3="2.02775"
                           yFract="0.24025474"
                           z3="4.27896"
                           zFract="0.19257246"/>
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                           x3="2.12714"
                           xFract="0.25203081"
                           y3="2.13085"
                           yFract="0.25247038"
                           z3="8.43031"
                           zFract="0.37940189"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18835"
                           xFract="0.49625"
                           y3="2.09844"
                           yFract="0.24863033"
                           z3="6.37256"
                           zFract="0.28679388"/>
                     <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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                           x3="6.22427"
                           xFract="0.73747275"
                           y3="-0.0935"
                           yFract="-0.0110782"
                           z3="6.34496"
                           zFract="0.28555176"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.1969"
                           xFract="0.49726303"
                           y3="0.00829"
                           yFract="0.00098223"
                           z3="4.23686"
                           zFract="0.19067777"/>
                     <atom elementType="O"
                           id="a58"
                           x3="4.21988"
                           xFract="0.49998578"
                           y3="0.00692"
                           yFract="0.00081991"
                           z3="8.46622"
                           zFract="0.381018"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31095"
                           xFract="0.74774289"
                           y3="2.11098"
                           yFract="0.25011611"
                           z3="4.26914"
                           zFract="0.19213051"/>
                     <atom elementType="O"
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                           x3="6.26619"
                           xFract="0.74243957"
                           y3="2.13315"
                           yFract="0.25274289"
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                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37623"
                           xFract="0.75547749"
                           y3="6.27213"
                           yFract="0.74314336"
                           z3="9.91801"
                           zFract="0.44635509"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19843"
                           xFract="0.49744431"
                           y3="-0.00839"
                           yFract="-0.00099408"
                           z3="6.35261"
                           zFract="0.28589604"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3701"
                           xFract="0.75475118"
                           y3="4.15567"
                           yFract="0.49237796"
                           z3="8.43138"
                           zFract="0.37945005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.04739"
                           xFract="0.00561493"
                           y3="6.33198"
                           yFract="0.7502346"
                           z3="8.44287"
                           zFract="0.37996715"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22445"
                           xFract="0.50052725"
                           y3="2.12986"
                           yFract="0.25235308"
                           z3="8.44213"
                           zFract="0.37993384"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35391"
                           xFract="0.75283294"
                           y3="6.29191"
                           yFract="0.74548697"
                           z3="6.2014"
                           zFract="0.27909091"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09769"
                           xFract="0.24854147"
                           y3="2.11316"
                           yFract="0.25037441"
                           z3="6.34482"
                           zFract="0.28554545"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09189"
                           xFract="0.24785427"
                           y3="4.22146"
                           yFract="0.50017299"
                           z3="8.39843"
                           zFract="0.37796715"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09368"
                           xFract="0.24806635"
                           y3="0.03353"
                           yFract="0.00397275"
                           z3="8.40789"
                           zFract="0.37839289"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02057"
                           xFract="0.0024372"
                           y3="4.18761"
                           yFract="0.49616232"
                           z3="6.32805"
                           zFract="0.28479073"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19771"
                           xFract="0.497359"
                           y3="2.09446"
                           yFract="0.24815877"
                           z3="4.22855"
                           zFract="0.19030378"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21088"
                           xFract="0.49891943"
                           y3="4.18506"
                           yFract="0.49586019"
                           z3="6.3573"
                           zFract="0.28610711"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.06489"
                           xFract="0.24465521"
                           y3="6.34328"
                           yFract="0.75157346"
                           z3="6.35129"
                           zFract="0.28583663"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11093"
                           xFract="0.25011019"
                           y3="-0.00683"
                           yFract="-0.00080924"
                           z3="4.24287"
                           zFract="0.19094824"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0262"
                           xFract="0.00310427"
                           y3="2.08812"
                           yFract="0.24740758"
                           z3="4.23025"
                           zFract="0.19038029"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17855"
                           xFract="0.49508886"
                           y3="6.33276"
                           yFract="0.75032701"
                           z3="4.20136"
                           zFract="0.18908011"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00334"
                           xFract="0.00039573"
                           y3="0.05704"
                           yFract="0.00675829"
                           z3="6.3842"
                           zFract="0.28731773"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02099"
                           xFract="0.00248697"
                           y3="2.16485"
                           yFract="0.25649882"
                           z3="8.64017"
                           zFract="0.38884653"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11502"
                           xFract="0.25059479"
                           y3="4.23187"
                           yFract="0.5014064"
                           z3="4.19169"
                           zFract="0.18864491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.30981"
                           xFract="0.74760782"
                           y3="4.21113"
                           yFract="0.49894905"
                           z3="4.21314"
                           zFract="0.18961026"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38902"
                           xFract="0.75699289"
                           y3="2.0632"
                           yFract="0.24445498"
                           z3="6.37143"
                           zFract="0.28674302"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04869"
                           xFract="0.00576896"
                           y3="6.35117"
                           yFract="0.75250829"
                           z3="4.20347"
                           zFract="0.18917507"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.37249"
                           xFract="0.75503436"
                           y3="0.0670"
                           yFract="0.00793839"
                           z3="8.42462"
                           zFract="0.37914581"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.14262"
                           xFract="0.49083175"
                           y3="6.3094"
                           yFract="0.74755924"
                           z3="8.40146"
                           zFract="0.37810351"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32383"
                           xFract="0.74926896"
                           y3="-0.00607"
                           yFract="-0.00071919"
                           z3="4.20573"
                           zFract="0.18927678"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02449"
                           xFract="0.00290166"
                           y3="2.15588"
                           yFract="0.25543602"
                           z3="6.26318"
                           zFract="0.28187129"/>
                     <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="2.17873"
                           xFract="0.25814336"
                           y3="0.02004"
                           yFract="0.00237441"
                           z3="6.35465"
                           zFract="0.28598785"/>
                     <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="-0.00511"
                           xFract="-0.00060545"
                           y3="0.01817"
                           yFract="0.00215284"
                           z3="4.30021"
                           zFract="0.1935288"/>
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                           id="a48"
                           x3="-0.01091"
                           xFract="-0.00129265"
                           y3="0.00902"
                           yFract="0.00106872"
                           z3="8.51666"
                           zFract="0.38328803"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24937441"
                           y3="2.02797"
                           yFract="0.24028081"
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                           zFract="0.19204095"/>
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                           y3="2.1248"
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                           zFract="0.3795027"/>
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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="0.7500"
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                     <bond atomRefs2="a36 a59" 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.19">
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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="0.75519431"
                           y3="6.27824"
                           yFract="0.7438673"
                           z3="9.84256"
                           zFract="0.4429595"/>
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                           x3="4.2039"
                           xFract="0.49809242"
                           y3="-0.01038"
                           yFract="-0.00122986"
                           z3="6.35525"
                           zFract="0.28601485"/>
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                           x3="6.37298"
                           xFract="0.75509242"
                           y3="4.15735"
                           yFract="0.49257701"
                           z3="8.41737"
                           zFract="0.37881953"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0483"
                           xFract="0.00572275"
                           y3="6.32733"
                           yFract="0.74968365"
                           z3="8.42764"
                           zFract="0.37928173"/>
                     <atom elementType="Ni"
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                           x3="4.2127"
                           xFract="0.49913507"
                           y3="2.12818"
                           yFract="0.25215403"
                           z3="8.43457"
                           zFract="0.37959361"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35302"
                           xFract="0.75272749"
                           y3="6.29726"
                           yFract="0.74612085"
                           z3="6.20771"
                           zFract="0.27937489"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09947"
                           xFract="0.24875237"
                           y3="2.11113"
                           yFract="0.25013389"
                           z3="6.33219"
                           zFract="0.28497705"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.0905"
                           xFract="0.24768957"
                           y3="4.20238"
                           yFract="0.49791232"
                           z3="8.40374"
                           zFract="0.37820612"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09011"
                           xFract="0.24764336"
                           y3="0.04296"
                           yFract="0.00509005"
                           z3="8.39684"
                           zFract="0.37789559"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01857"
                           xFract="0.00220024"
                           y3="4.19026"
                           yFract="0.4964763"
                           z3="6.32919"
                           zFract="0.28484203"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18832"
                           xFract="0.49624645"
                           y3="2.09554"
                           yFract="0.24828673"
                           z3="4.21913"
                           zFract="0.18987984"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21194"
                           xFract="0.49904502"
                           y3="4.19214"
                           yFract="0.49669905"
                           z3="6.35625"
                           zFract="0.28605986"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.0708"
                           xFract="0.24535545"
                           y3="6.34114"
                           yFract="0.75131991"
                           z3="6.34822"
                           zFract="0.28569847"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11373"
                           xFract="0.25044194"
                           y3="-0.00073"
                           yFract="-0.00008649"
                           z3="4.2370"
                           zFract="0.19068407"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03556"
                           xFract="0.00421327"
                           y3="2.08914"
                           yFract="0.24752844"
                           z3="4.21563"
                           zFract="0.18972232"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18081"
                           xFract="0.49535664"
                           y3="6.33398"
                           yFract="0.75047156"
                           z3="4.19802"
                           zFract="0.18892979"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0061"
                           xFract="0.00072275"
                           y3="0.05301"
                           yFract="0.00628081"
                           z3="6.37408"
                           zFract="0.28686229"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.03026"
                           xFract="0.00358531"
                           y3="2.15774"
                           yFract="0.2556564"
                           z3="8.62229"
                           zFract="0.38804185"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11498"
                           xFract="0.25059005"
                           y3="4.2262"
                           yFract="0.5007346"
                           z3="4.19193"
                           zFract="0.18865572"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31211"
                           xFract="0.74788033"
                           y3="4.21343"
                           yFract="0.49922156"
                           z3="4.20989"
                           zFract="0.189464"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38809"
                           xFract="0.7568827"
                           y3="2.07114"
                           yFract="0.24539573"
                           z3="6.35756"
                           zFract="0.28611881"/>
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                           id="a35"
                           x3="0.05013"
                           xFract="0.00593957"
                           y3="6.34669"
                           yFract="0.75197749"
                           z3="4.20053"
                           zFract="0.18904275"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.37149"
                           xFract="0.75491588"
                           y3="0.07934"
                           yFract="0.00940047"
                           z3="8.41512"
                           zFract="0.37871827"/>
                     <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"
                           id="a39"
                           x3="4.13178"
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                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
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                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
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                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.37445"
                           xFract="0.75526659"
                           y3="6.27541"
                           yFract="0.74353199"
                           z3="9.89086"
                           zFract="0.44513321"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20341"
                           xFract="0.49803436"
                           y3="-0.01053"
                           yFract="-0.00124763"
                           z3="6.35426"
                           zFract="0.2859703"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37187"
                           xFract="0.7549609"
                           y3="4.15378"
                           yFract="0.49215403"
                           z3="8.4219"
                           zFract="0.3790234"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.04928"
                           xFract="0.00583886"
                           y3="6.32691"
                           yFract="0.74963389"
                           z3="8.43337"
                           zFract="0.3795396"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21271"
                           xFract="0.49913626"
                           y3="2.1306"
                           yFract="0.25244076"
                           z3="8.43526"
                           zFract="0.37962466"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35214"
                           xFract="0.75262322"
                           y3="6.29497"
                           yFract="0.74584953"
                           z3="6.21192"
                           zFract="0.27956436"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09706"
                           xFract="0.24846682"
                           y3="2.11082"
                           yFract="0.25009716"
                           z3="6.33859"
                           zFract="0.28526508"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09196"
                           xFract="0.24786256"
                           y3="4.20788"
                           yFract="0.49856398"
                           z3="8.40262"
                           zFract="0.37815572"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09027"
                           xFract="0.24766232"
                           y3="0.0427"
                           yFract="0.00505924"
                           z3="8.39886"
                           zFract="0.3779865"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01755"
                           xFract="0.00207938"
                           y3="4.18832"
                           yFract="0.49624645"
                           z3="6.3320"
                           zFract="0.2849685"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19121"
                           xFract="0.49658886"
                           y3="2.0957"
                           yFract="0.24830569"
                           z3="4.21859"
                           zFract="0.18985554"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21154"
                           xFract="0.49899763"
                           y3="4.19109"
                           yFract="0.49657464"
                           z3="6.35594"
                           zFract="0.2860459"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07017"
                           xFract="0.24528081"
                           y3="6.34209"
                           yFract="0.75143246"
                           z3="6.34148"
                           zFract="0.28539514"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1113"
                           xFract="0.25015403"
                           y3="-0.00106"
                           yFract="-0.00012559"
                           z3="4.23773"
                           zFract="0.19071692"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03084"
                           xFract="0.00365403"
                           y3="2.08989"
                           yFract="0.2476173"
                           z3="4.2221"
                           zFract="0.1900135"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17835"
                           xFract="0.49506517"
                           y3="6.33232"
                           yFract="0.75027488"
                           z3="4.19937"
                           zFract="0.18899055"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00539"
                           xFract="0.00063863"
                           y3="0.05386"
                           yFract="0.00638152"
                           z3="6.37887"
                           zFract="0.28707786"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02663"
                           xFract="0.00315521"
                           y3="2.16028"
                           yFract="0.25595735"
                           z3="8.6265"
                           zFract="0.38823132"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11386"
                           xFract="0.25045735"
                           y3="4.22785"
                           yFract="0.50093009"
                           z3="4.19206"
                           zFract="0.18866157"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31208"
                           xFract="0.74787678"
                           y3="4.20962"
                           yFract="0.49877014"
                           z3="4.20949"
                           zFract="0.18944599"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38853"
                           xFract="0.75693483"
                           y3="2.06888"
                           yFract="0.24512796"
                           z3="6.36077"
                           zFract="0.28626328"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04995"
                           xFract="0.00591825"
                           y3="6.34788"
                           yFract="0.75211848"
                           z3="4.20123"
                           zFract="0.18907426"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36959"
                           xFract="0.75469076"
                           y3="0.07518"
                           yFract="0.00890758"
                           z3="8.42227"
                           zFract="0.37904005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.13736"
                           xFract="0.49020853"
                           y3="6.30779"
                           yFract="0.74736848"
                           z3="8.39538"
                           zFract="0.37782988"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32375"
                           xFract="0.74925948"
                           y3="-0.00314"
                           yFract="-0.00037204"
                           z3="4.20523"
                           zFract="0.18925428"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02349"
                           xFract="0.00278318"
                           y3="2.15989"
                           yFract="0.25591114"
                           z3="6.25955"
                           zFract="0.28170792"/>
                     <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="2.17965"
                           xFract="0.25825237"
                           y3="0.01531"
                           yFract="0.00181398"
                           z3="6.35495"
                           zFract="0.28600135"/>
                     <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="0.00057"
                           xFract="0.00006754"
                           y3="0.01529"
                           yFract="0.00181161"
                           z3="4.29008"
                           zFract="0.19307291"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00699"
                           xFract="-0.0008282"
                           y3="-0.00102"
                           yFract="-0.00012085"
                           z3="8.51946"
                           zFract="0.38341404"/>
                     <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="2.1089"
                           xFract="0.24986967"
                           y3="2.02529"
                           yFract="0.23996327"
                           z3="4.27112"
                           zFract="0.19221962"/>
                     <atom elementType="O"
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                           x3="2.12561"
                           xFract="0.25184953"
                           y3="2.12737"
                           yFract="0.25205806"
                           z3="8.43281"
                           zFract="0.3795144"/>
                     <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="4.19366"
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                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
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                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37388"
                           xFract="0.75519905"
                           y3="6.27214"
                           yFract="0.74314455"
                           z3="9.95212"
                           zFract="0.44789019"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20559"
                           xFract="0.49829265"
                           y3="-0.01276"
                           yFract="-0.00151185"
                           z3="6.35439"
                           zFract="0.28597615"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37027"
                           xFract="0.75477133"
                           y3="4.14721"
                           yFract="0.49137559"
                           z3="8.42743"
                           zFract="0.37927228"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.05141"
                           xFract="0.00609123"
                           y3="6.32274"
                           yFract="0.74913981"
                           z3="8.44287"
                           zFract="0.37996715"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20585"
                           xFract="0.49832346"
                           y3="2.13653"
                           yFract="0.25314336"
                           z3="8.43263"
                           zFract="0.3795063"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34918"
                           xFract="0.75227251"
                           y3="6.29089"
                           yFract="0.74536611"
                           z3="6.22822"
                           zFract="0.28029793"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09168"
                           xFract="0.24782938"
                           y3="2.10817"
                           yFract="0.24978318"
                           z3="6.34866"
                           zFract="0.28571827"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09537"
                           xFract="0.24826659"
                           y3="4.21327"
                           yFract="0.49920261"
                           z3="8.40267"
                           zFract="0.37815797"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08881"
                           xFract="0.24748934"
                           y3="0.04753"
                           yFract="0.00563152"
                           z3="8.39836"
                           zFract="0.377964"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01322"
                           xFract="0.00156635"
                           y3="4.1855"
                           yFract="0.49591232"
                           z3="6.34224"
                           zFract="0.28542934"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19251"
                           xFract="0.49674289"
                           y3="2.09639"
                           yFract="0.24838744"
                           z3="4.2114"
                           zFract="0.18953195"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21099"
                           xFract="0.49893246"
                           y3="4.19266"
                           yFract="0.49676066"
                           z3="6.35488"
                           zFract="0.2859982"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07203"
                           xFract="0.24550118"
                           y3="6.34365"
                           yFract="0.7516173"
                           z3="6.32311"
                           zFract="0.28456841"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10578"
                           xFract="0.2495"
                           y3="0.00285"
                           yFract="0.00033768"
                           z3="4.23653"
                           zFract="0.19066292"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02434"
                           xFract="0.00288389"
                           y3="2.09272"
                           yFract="0.24795261"
                           z3="4.2313"
                           zFract="0.19042754"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17368"
                           xFract="0.49451185"
                           y3="6.32817"
                           yFract="0.74978318"
                           z3="4.20157"
                           zFract="0.18908956"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00457"
                           xFract="0.00054147"
                           y3="0.0538"
                           yFract="0.00637441"
                           z3="6.38817"
                           zFract="0.2874964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02158"
                           xFract="0.00255687"
                           y3="2.16387"
                           yFract="0.2563827"
                           z3="8.62909"
                           zFract="0.38834788"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11022"
                           xFract="0.25002607"
                           y3="4.22796"
                           yFract="0.50094313"
                           z3="4.19263"
                           zFract="0.18868722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31347"
                           xFract="0.74804147"
                           y3="4.20097"
                           yFract="0.49774526"
                           z3="4.20652"
                           zFract="0.18931233"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38914"
                           xFract="0.75700711"
                           y3="2.06615"
                           yFract="0.2448045"
                           z3="6.36284"
                           zFract="0.28635644"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04911"
                           xFract="0.00581872"
                           y3="6.34856"
                           yFract="0.75219905"
                           z3="4.20207"
                           zFract="0.18911206"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36253"
                           xFract="0.75385427"
                           y3="0.06931"
                           yFract="0.00821209"
                           z3="8.43998"
                           zFract="0.37983708"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.1483"
                           xFract="0.49150474"
                           y3="6.30829"
                           yFract="0.74742773"
                           z3="8.40819"
                           zFract="0.37840639"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32582"
                           xFract="0.74950474"
                           y3="0.00129"
                           yFract="0.00015284"
                           z3="4.21065"
                           zFract="0.1894982"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02663"
                           xFract="0.00315521"
                           y3="2.16444"
                           yFract="0.25645024"
                           z3="6.25925"
                           zFract="0.28169442"/>
                     <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="2.17522"
                           xFract="0.25772749"
                           y3="0.01256"
                           yFract="0.00148815"
                           z3="6.3614"
                           zFract="0.28629163"/>
                     <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="-0.0023"
                           xFract="-0.00027251"
                           y3="0.01541"
                           yFract="0.00182583"
                           z3="4.2960"
                           zFract="0.19333933"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00097038"
                           y3="0.00673"
                           yFract="0.00079739"
                           z3="8.52106"
                           zFract="0.38348605"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25029858"
                           y3="2.01707"
                           yFract="0.23898934"
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                           zFract="0.19221647"/>
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                           xFract="0.2527891"
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                           yFract="0.25229976"
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                           zFract="0.37969892"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49700829"
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                           yFract="0.24836611"
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                           zFract="0.28696265"/>
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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="0.73831517"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74890403"
                           y3="2.12293"
                           yFract="0.25153199"
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                           xFract="0.74440521"
                           y3="2.14915"
                           yFract="0.25463863"
                           z3="8.45524"
                           zFract="0.38052385"/>
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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="-0.00638744"
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                           yFract="0.74321445"
                           z3="6.4036"
                           zFract="0.28819082"/>
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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="2.11171"
                           xFract="0.25020261"
                           y3="4.22935"
                           yFract="0.50110782"
                           z3="6.33193"
                           zFract="0.28496535"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00203555"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.24">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.0000"
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                           yFract="0.74540995"
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                           y3="0.0471"
                           yFract="0.00558057"
                           z3="8.39841"
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                           y3="4.19252"
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                           y3="6.34351"
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                           y3="2.09246"
                           yFract="0.2479218"
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                           y3="2.1100"
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                           z3="6.38733"
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                           yFract="0.50094194"
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                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37354"
                           xFract="0.75515877"
                           y3="6.27176"
                           yFract="0.74309953"
                           z3="9.96453"
                           zFract="0.44844869"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20685"
                           xFract="0.49844194"
                           y3="-0.01373"
                           yFract="-0.00162678"
                           z3="6.35659"
                           zFract="0.28607516"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.37004"
                           xFract="0.75474408"
                           y3="4.14967"
                           yFract="0.49166706"
                           z3="8.42772"
                           zFract="0.37928533"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.05064"
                           xFract="0.0060"
                           y3="6.32144"
                           yFract="0.74898578"
                           z3="8.44477"
                           zFract="0.38005266"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2040"
                           xFract="0.49810427"
                           y3="2.1371"
                           yFract="0.2532109"
                           z3="8.4310"
                           zFract="0.37943294"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34959"
                           xFract="0.75232109"
                           y3="6.29032"
                           yFract="0.74529858"
                           z3="6.23099"
                           zFract="0.28042259"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09237"
                           xFract="0.24791114"
                           y3="2.10722"
                           yFract="0.24967062"
                           z3="6.34651"
                           zFract="0.28562151"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09565"
                           xFract="0.24829976"
                           y3="4.21231"
                           yFract="0.49908886"
                           z3="8.40384"
                           zFract="0.37821062"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08829"
                           xFract="0.24742773"
                           y3="0.04895"
                           yFract="0.00579976"
                           z3="8.39702"
                           zFract="0.37790369"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01213"
                           xFract="0.0014372"
                           y3="4.18729"
                           yFract="0.49612441"
                           z3="6.34567"
                           zFract="0.28558371"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18967"
                           xFract="0.4964064"
                           y3="2.0961"
                           yFract="0.24835308"
                           z3="4.20926"
                           zFract="0.18943564"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2109"
                           xFract="0.4989218"
                           y3="4.19426"
                           yFract="0.49695024"
                           z3="6.35532"
                           zFract="0.286018"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07343"
                           xFract="0.24566706"
                           y3="6.34342"
                           yFract="0.75159005"
                           z3="6.32602"
                           zFract="0.28469937"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10554"
                           xFract="0.24947156"
                           y3="0.00467"
                           yFract="0.00055332"
                           z3="4.23583"
                           zFract="0.19063141"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02696"
                           xFract="0.00319431"
                           y3="2.09309"
                           yFract="0.24799645"
                           z3="4.22943"
                           zFract="0.19034338"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17497"
                           xFract="0.49466469"
                           y3="6.32802"
                           yFract="0.7497654"
                           z3="4.20147"
                           zFract="0.18908506"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00428"
                           xFract="0.00050711"
                           y3="0.05276"
                           yFract="0.00625118"
                           z3="6.38928"
                           zFract="0.28754635"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02213"
                           xFract="0.00262204"
                           y3="2.16346"
                           yFract="0.25633412"
                           z3="8.62712"
                           zFract="0.38825923"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1094"
                           xFract="0.24992891"
                           y3="4.22548"
                           yFract="0.50064929"
                           z3="4.19311"
                           zFract="0.18870882"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31431"
                           xFract="0.748141"
                           y3="4.20185"
                           yFract="0.49784953"
                           z3="4.20598"
                           zFract="0.18928803"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38861"
                           xFract="0.75694431"
                           y3="2.06612"
                           yFract="0.24480095"
                           z3="6.36293"
                           zFract="0.28636049"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04739"
                           xFract="0.00561493"
                           y3="6.34771"
                           yFract="0.75209834"
                           z3="4.20263"
                           zFract="0.18913726"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36046"
                           xFract="0.753609"
                           y3="0.06907"
                           yFract="0.00818365"
                           z3="8.44463"
                           zFract="0.38004635"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.14921"
                           xFract="0.49161256"
                           y3="6.30805"
                           yFract="0.74739929"
                           z3="8.41114"
                           zFract="0.37853915"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32568"
                           xFract="0.74948815"
                           y3="-0.00001"
                           yFract="-0.00000118"
                           z3="4.21183"
                           zFract="0.18955131"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.003109"
                           y3="2.16564"
                           yFract="0.25659242"
                           z3="6.26018"
                           zFract="0.28173627"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.25773104"
                           y3="0.0119"
                           yFract="0.00140995"
                           z3="6.3619"
                           zFract="0.28631413"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00022156"
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                           z3="4.29575"
                           zFract="0.19332808"/>
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                           xFract="-0.00093009"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.26">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75508649"
                           y3="6.27071"
                           yFract="0.74297512"
                           z3="9.99204"
                           zFract="0.44968677"/>
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                           y3="-0.01552"
                           yFract="-0.00183886"
                           z3="6.35997"
                           zFract="0.28622727"/>
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                           x3="6.36946"
                           xFract="0.75467536"
                           y3="4.15253"
                           yFract="0.49200592"
                           z3="8.42895"
                           zFract="0.37934068"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.04975"
                           xFract="0.00589455"
                           y3="6.31886"
                           yFract="0.74868009"
                           z3="8.4490"
                           zFract="0.38024302"/>
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                           xFract="0.4976564"
                           y3="2.13879"
                           yFract="0.25341114"
                           z3="8.42813"
                           zFract="0.37930378"/>
                     <atom elementType="Ni"
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                           x3="6.34981"
                           xFract="0.75234716"
                           y3="6.28888"
                           yFract="0.74512796"
                           z3="6.23748"
                           zFract="0.28071467"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09267"
                           xFract="0.24794668"
                           y3="2.1054"
                           yFract="0.24945498"
                           z3="6.34461"
                           zFract="0.285536"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09657"
                           xFract="0.24840877"
                           y3="4.2116"
                           yFract="0.49900474"
                           z3="8.40563"
                           zFract="0.37829118"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08729"
                           xFract="0.24730924"
                           y3="0.05178"
                           yFract="0.00613507"
                           z3="8.3949"
                           zFract="0.37780828"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00987"
                           xFract="0.00116943"
                           y3="4.18965"
                           yFract="0.49640403"
                           z3="6.35233"
                           zFract="0.28588344"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18551"
                           xFract="0.49591351"
                           y3="2.09577"
                           yFract="0.24831398"
                           z3="4.2050"
                           zFract="0.18924392"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21068"
                           xFract="0.49889573"
                           y3="4.19692"
                           yFract="0.4972654"
                           z3="6.35584"
                           zFract="0.2860414"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07584"
                           xFract="0.24595261"
                           y3="6.34329"
                           yFract="0.75157464"
                           z3="6.32793"
                           zFract="0.28478533"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10442"
                           xFract="0.24933886"
                           y3="0.0080"
                           yFract="0.00094787"
                           z3="4.23458"
                           zFract="0.19057516"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03007"
                           xFract="0.0035628"
                           y3="2.09405"
                           yFract="0.24811019"
                           z3="4.22785"
                           zFract="0.19027228"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17629"
                           xFract="0.49482109"
                           y3="6.3272"
                           yFract="0.74966825"
                           z3="4.20164"
                           zFract="0.18909271"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.00373"
                           xFract="0.00044194"
                           y3="0.05117"
                           yFract="0.0060628"
                           z3="6.39226"
                           zFract="0.28768047"/>
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                           id="a24"
                           x3="0.02227"
                           xFract="0.00263863"
                           y3="2.16334"
                           yFract="0.25631991"
                           z3="8.62446"
                           zFract="0.38813951"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10763"
                           xFract="0.24971919"
                           y3="4.22169"
                           yFract="0.50020024"
                           z3="4.19392"
                           zFract="0.18874527"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="6.31578"
                           xFract="0.74831517"
                           y3="4.2020"
                           yFract="0.4978673"
                           z3="4.20474"
                           zFract="0.18923222"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3879"
                           xFract="0.75686019"
                           y3="2.0657"
                           yFract="0.24475118"
                           z3="6.36336"
                           zFract="0.28637984"/>
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                           x3="0.04465"
                           xFract="0.00529028"
                           y3="6.3465"
                           yFract="0.75195498"
                           z3="4.20361"
                           zFract="0.18918137"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35631"
                           xFract="0.7531173"
                           y3="0.06788"
                           yFract="0.00804265"
                           z3="8.45422"
                           zFract="0.38047795"/>
                     <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="0.49195853"
                           y3="6.30776"
                           yFract="0.74736493"
                           z3="8.41743"
                           zFract="0.37882223"/>
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                           id="a40"
                           x3="6.32574"
                           xFract="0.74949526"
                           y3="-0.00139"
                           yFract="-0.00016469"
                           z3="4.21439"
                           zFract="0.18966652"/>
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                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02608"
                           xFract="0.00309005"
                           y3="2.1681"
                           yFract="0.25688389"
                           z3="6.26157"
                           zFract="0.28179883"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.17467"
                           xFract="0.25766232"
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                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.37185"
                           xFract="0.75495853"
                           y3="6.27058"
                           yFract="0.74295972"
                           z3="10.00646"
                           zFract="0.45033573"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21123"
                           xFract="0.4989609"
                           y3="-0.01702"
                           yFract="-0.00201659"
                           z3="6.36432"
                           zFract="0.28642304"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3685"
                           xFract="0.75456161"
                           y3="4.15672"
                           yFract="0.49250237"
                           z3="8.43077"
                           zFract="0.37942259"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.04851"
                           xFract="0.00574763"
                           y3="6.31667"
                           yFract="0.74842062"
                           z3="8.45439"
                           zFract="0.3804856"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.19775"
                           xFract="0.49736374"
                           y3="2.13992"
                           yFract="0.25354502"
                           z3="8.42546"
                           zFract="0.37918362"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35103"
                           xFract="0.75249171"
                           y3="6.2878"
                           yFract="0.7450"
                           z3="6.24336"
                           zFract="0.2809793"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09392"
                           xFract="0.24809479"
                           y3="2.10418"
                           yFract="0.24931043"
                           z3="6.34149"
                           zFract="0.28539559"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09717"
                           xFract="0.24847986"
                           y3="4.2104"
                           yFract="0.49886256"
                           z3="8.40836"
                           zFract="0.37841404"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08636"
                           xFract="0.24719905"
                           y3="0.05431"
                           yFract="0.00643483"
                           z3="8.39309"
                           zFract="0.37772682"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00783"
                           xFract="0.00092773"
                           y3="4.19265"
                           yFract="0.49675948"
                           z3="6.3592"
                           zFract="0.28619262"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18119"
                           xFract="0.49540166"
                           y3="2.09522"
                           yFract="0.24824882"
                           z3="4.20166"
                           zFract="0.18909361"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2105"
                           xFract="0.49887441"
                           y3="4.1996"
                           yFract="0.49758294"
                           z3="6.35681"
                           zFract="0.28608506"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07851"
                           xFract="0.24626896"
                           y3="6.34294"
                           yFract="0.75153318"
                           z3="6.33352"
                           zFract="0.2850369"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10403"
                           xFract="0.24929265"
                           y3="0.00978"
                           yFract="0.00115877"
                           z3="4.23375"
                           zFract="0.1905378"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03425"
                           xFract="0.00405806"
                           y3="2.09462"
                           yFract="0.24817773"
                           z3="4.22562"
                           zFract="0.19017192"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17791"
                           xFract="0.49501303"
                           y3="6.32719"
                           yFract="0.74966706"
                           z3="4.2018"
                           zFract="0.18909991"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00278"
                           xFract="0.00032938"
                           y3="0.04916"
                           yFract="0.00582464"
                           z3="6.39469"
                           zFract="0.28778983"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0229"
                           xFract="0.00271327"
                           y3="2.16238"
                           yFract="0.25620616"
                           z3="8.62044"
                           zFract="0.3879586"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10615"
                           xFract="0.24954384"
                           y3="4.21762"
                           yFract="0.49971801"
                           z3="4.19539"
                           zFract="0.18881143"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31727"
                           xFract="0.74849171"
                           y3="4.20291"
                           yFract="0.49797512"
                           z3="4.20433"
                           zFract="0.18921377"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3868"
                           xFract="0.75672986"
                           y3="2.06538"
                           yFract="0.24471327"
                           z3="6.36457"
                           zFract="0.28643429"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04172"
                           xFract="0.00494313"
                           y3="6.34506"
                           yFract="0.75178436"
                           z3="4.20533"
                           zFract="0.18925878"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35247"
                           xFract="0.75266232"
                           y3="0.06722"
                           yFract="0.00796445"
                           z3="8.46454"
                           zFract="0.38094239"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.15403"
                           xFract="0.49218365"
                           y3="6.30724"
                           yFract="0.74730332"
                           z3="8.42438"
                           zFract="0.37913501"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32543"
                           xFract="0.74945853"
                           y3="-0.00361"
                           yFract="-0.00042773"
                           z3="4.21699"
                           zFract="0.18978353"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02578"
                           xFract="0.0030545"
                           y3="2.17024"
                           yFract="0.25713744"
                           z3="6.26332"
                           zFract="0.28187759"/>
                     <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="2.17481"
                           xFract="0.25767891"
                           y3="0.00929"
                           yFract="0.00110071"
                           z3="6.36479"
                           zFract="0.28644419"/>
                     <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="-0.00108"
                           xFract="-0.00012796"
                           y3="0.01106"
                           yFract="0.00131043"
                           z3="4.29622"
                           zFract="0.19334923"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00083649"
                           y3="0.00565"
                           yFract="0.00066943"
                           z3="8.52757"
                           zFract="0.38377903"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25058294"
                           y3="2.01171"
                           yFract="0.23835427"
                           z3="4.2790"
                           zFract="0.19257426"/>
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                           xFract="0.25361967"
                           y3="2.13886"
                           yFract="0.25341943"
                           z3="8.44466"
                           zFract="0.3800477"/>
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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="4.19243"
                           xFract="0.49673341"
                           y3="2.09636"
                           yFract="0.24838389"
                           z3="6.37715"
                           zFract="0.28700045"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.23482"
                           xFract="0.73872275"
                           y3="-0.11466"
                           yFract="-0.01358531"
                           z3="6.38321"
                           zFract="0.28727318"/>
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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="0.4986481"
                           y3="-0.00026"
                           yFract="-0.00003081"
                           z3="4.2539"
                           zFract="0.19144464"/>
                     <atom elementType="O"
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                           xFract="0.50128199"
                           y3="-0.0106"
                           yFract="-0.00125592"
                           z3="8.47931"
                           zFract="0.38160711"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
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                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.37089"
                           xFract="0.75484479"
                           y3="6.27057"
                           yFract="0.74295853"
                           z3="10.02343"
                           zFract="0.45109946"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21231"
                           xFract="0.49908886"
                           y3="-0.0172"
                           yFract="-0.00203791"
                           z3="6.36857"
                           zFract="0.28661431"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36657"
                           xFract="0.75433294"
                           y3="4.16101"
                           yFract="0.49301066"
                           z3="8.43521"
                           zFract="0.37962241"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.04703"
                           xFract="0.00557227"
                           y3="6.31653"
                           yFract="0.74840403"
                           z3="8.46268"
                           zFract="0.38085869"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20001"
                           xFract="0.49763152"
                           y3="2.13958"
                           yFract="0.25350474"
                           z3="8.42506"
                           zFract="0.37916562"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35407"
                           xFract="0.7528519"
                           y3="6.28814"
                           yFract="0.74504028"
                           z3="6.24692"
                           zFract="0.28113951"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09593"
                           xFract="0.24833294"
                           y3="2.10554"
                           yFract="0.24947156"
                           z3="6.3391"
                           zFract="0.28528803"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09685"
                           xFract="0.24844194"
                           y3="4.20935"
                           yFract="0.49873815"
                           z3="8.41278"
                           zFract="0.37861296"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08601"
                           xFract="0.24715758"
                           y3="0.05518"
                           yFract="0.00653791"
                           z3="8.3938"
                           zFract="0.37775878"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00717"
                           xFract="0.00084953"
                           y3="4.19472"
                           yFract="0.49700474"
                           z3="6.36366"
                           zFract="0.28639334"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18009"
                           xFract="0.49527133"
                           y3="2.09462"
                           yFract="0.24817773"
                           z3="4.20257"
                           zFract="0.18913456"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21049"
                           xFract="0.49887322"
                           y3="4.20084"
                           yFract="0.49772986"
                           z3="6.35856"
                           zFract="0.28616382"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08047"
                           xFract="0.24650118"
                           y3="6.34252"
                           yFract="0.75148341"
                           z3="6.34319"
                           zFract="0.2854721"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10534"
                           xFract="0.24944787"
                           y3="0.00593"
                           yFract="0.00070261"
                           z3="4.2348"
                           zFract="0.19058506"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03732"
                           xFract="0.0044218"
                           y3="2.09411"
                           yFract="0.2481173"
                           z3="4.22488"
                           zFract="0.19013861"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17819"
                           xFract="0.49504621"
                           y3="6.32908"
                           yFract="0.749891"
                           z3="4.20245"
                           zFract="0.18912916"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00097"
                           xFract="0.00011493"
                           y3="0.04718"
                           yFract="0.00559005"
                           z3="6.3951"
                           zFract="0.28780828"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02387"
                           xFract="0.0028282"
                           y3="2.15978"
                           yFract="0.2558981"
                           z3="8.61485"
                           zFract="0.38770702"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1061"
                           xFract="0.24953791"
                           y3="4.21583"
                           yFract="0.49950592"
                           z3="4.19835"
                           zFract="0.18894464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31793"
                           xFract="0.74856991"
                           y3="4.20363"
                           yFract="0.49806043"
                           z3="4.20663"
                           zFract="0.18931728"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3854"
                           xFract="0.75656398"
                           y3="2.06526"
                           yFract="0.24469905"
                           z3="6.36782"
                           zFract="0.28658056"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04044"
                           xFract="0.00479147"
                           y3="6.34399"
                           yFract="0.75165758"
                           z3="4.20859"
                           zFract="0.18940549"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35123"
                           xFract="0.7525154"
                           y3="0.06735"
                           yFract="0.00797986"
                           z3="8.47396"
                           zFract="0.38136634"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.15348"
                           xFract="0.49211848"
                           y3="6.30624"
                           yFract="0.74718483"
                           z3="8.43128"
                           zFract="0.37944554"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32452"
                           xFract="0.74935071"
                           y3="-0.00582"
                           yFract="-0.00068957"
                           z3="4.21911"
                           zFract="0.18987894"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0260"
                           xFract="0.00308057"
                           y3="2.17075"
                           yFract="0.25719787"
                           z3="6.26494"
                           zFract="0.2819505"/>
                     <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="2.17635"
                           xFract="0.25786137"
                           y3="0.00888"
                           yFract="0.00105213"
                           z3="6.3651"
                           zFract="0.28645815"/>
                     <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="-0.00053"
                           xFract="-0.0000628"
                           y3="0.01025"
                           yFract="0.00121445"
                           z3="4.29595"
                           zFract="0.19333708"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00685"
                           xFract="-0.00081161"
                           y3="0.00277"
                           yFract="0.0003282"
                           z3="8.53056"
                           zFract="0.38391359"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25039218"
                           y3="2.01383"
                           yFract="0.23860545"
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                           zFract="0.19269622"/>
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                           xFract="0.25351777"
                           y3="2.14192"
                           yFract="0.25378199"
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                           zFract="0.38013501"/>
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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="0.49648104"
                           y3="2.09571"
                           yFract="0.24830687"
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                           zFract="0.2870045"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.73904384"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.31">
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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="0.75467299"
                           y3="6.27055"
                           yFract="0.74295616"
                           z3="10.04889"
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                           xFract="0.49928081"
                           y3="-0.01747"
                           yFract="-0.00206991"
                           z3="6.37493"
                           zFract="0.28690054"/>
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                           x3="6.36369"
                           xFract="0.75399171"
                           y3="4.16745"
                           yFract="0.4937737"
                           z3="8.44186"
                           zFract="0.37992169"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0448"
                           xFract="0.00530806"
                           y3="6.31632"
                           yFract="0.74837915"
                           z3="8.47512"
                           zFract="0.38141854"/>
                     <atom elementType="Ni"
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                           x3="4.20339"
                           xFract="0.49803199"
                           y3="2.13907"
                           yFract="0.25344431"
                           z3="8.42446"
                           zFract="0.37913861"/>
                     <atom elementType="Ni"
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                           x3="6.35862"
                           xFract="0.753391"
                           y3="6.28866"
                           yFract="0.7451019"
                           z3="6.25225"
                           zFract="0.28137939"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09895"
                           xFract="0.24869076"
                           y3="2.10759"
                           yFract="0.24971445"
                           z3="6.3355"
                           zFract="0.28512601"/>
                     <atom elementType="Ni"
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                           x3="2.09636"
                           xFract="0.24838389"
                           y3="4.20778"
                           yFract="0.49855213"
                           z3="8.41941"
                           zFract="0.37891134"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08549"
                           xFract="0.24709597"
                           y3="0.05648"
                           yFract="0.00669194"
                           z3="8.39486"
                           zFract="0.37780648"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.00618"
                           xFract="0.00073223"
                           y3="4.19783"
                           yFract="0.49737322"
                           z3="6.37033"
                           zFract="0.28669352"/>
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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="a16"
                           x3="4.17844"
                           xFract="0.49507583"
                           y3="2.09372"
                           yFract="0.24807109"
                           z3="4.20394"
                           zFract="0.18919622"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21048"
                           xFract="0.49887204"
                           y3="4.2027"
                           yFract="0.49795024"
                           z3="6.36119"
                           zFract="0.28628218"/>
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                           id="a18"
                           x3="2.08343"
                           xFract="0.2468519"
                           y3="6.34189"
                           yFract="0.75140877"
                           z3="6.35769"
                           zFract="0.28612466"/>
                     <atom elementType="Mg"
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                           x3="2.10731"
                           xFract="0.24968128"
                           y3="0.00015"
                           yFract="0.00001777"
                           z3="4.23638"
                           zFract="0.19065617"/>
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                           x3="0.04193"
                           xFract="0.00496801"
                           y3="2.09334"
                           yFract="0.24802607"
                           z3="4.22378"
                           zFract="0.19008911"/>
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                           x3="4.17862"
                           xFract="0.49509716"
                           y3="6.33191"
                           yFract="0.7502263"
                           z3="4.20343"
                           zFract="0.18917327"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.00174"
                           xFract="-0.00020616"
                           y3="0.04422"
                           yFract="0.00523934"
                           z3="6.39571"
                           zFract="0.28783573"/>
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                           id="a24"
                           x3="0.02533"
                           xFract="0.00300118"
                           y3="2.15588"
                           yFract="0.25543602"
                           z3="8.60646"
                           zFract="0.38732943"/>
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                           id="a25"
                           x3="2.10601"
                           xFract="0.24952725"
                           y3="4.21315"
                           yFract="0.49918839"
                           z3="4.20279"
                           zFract="0.18914446"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31893"
                           xFract="0.74868839"
                           y3="4.20471"
                           yFract="0.49818839"
                           z3="4.21007"
                           zFract="0.1894721"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75631635"
                           y3="2.06507"
                           yFract="0.24467654"
                           z3="6.37271"
                           zFract="0.28680063"/>
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                           xFract="0.00456517"
                           y3="6.3424"
                           yFract="0.75146919"
                           z3="4.21348"
                           zFract="0.18962556"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75229265"
                           y3="0.06755"
                           yFract="0.00800355"
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a41 a56" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.36957"
                           xFract="0.75468839"
                           y3="6.27113"
                           yFract="0.74302488"
                           z3="10.03651"
                           zFract="0.45168812"/>
                     <atom elementType="Ni"
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                           x3="4.21337"
                           xFract="0.49921445"
                           y3="-0.01722"
                           yFract="-0.00204028"
                           z3="6.37287"
                           zFract="0.28680783"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36438"
                           xFract="0.75407346"
                           y3="4.16489"
                           yFract="0.49347038"
                           z3="8.44142"
                           zFract="0.37990189"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.04566"
                           xFract="0.00540995"
                           y3="6.31679"
                           yFract="0.74843483"
                           z3="8.47269"
                           zFract="0.38130918"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20321"
                           xFract="0.49801066"
                           y3="2.13884"
                           yFract="0.25341706"
                           z3="8.42583"
                           zFract="0.37920027"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35715"
                           xFract="0.75321682"
                           y3="6.28911"
                           yFract="0.74515521"
                           z3="6.25117"
                           zFract="0.28133078"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09776"
                           xFract="0.24854976"
                           y3="2.10774"
                           yFract="0.24973223"
                           z3="6.33815"
                           zFract="0.28524527"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09618"
                           xFract="0.24836256"
                           y3="4.20819"
                           yFract="0.49860071"
                           z3="8.4186"
                           zFract="0.37887489"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08579"
                           xFract="0.24713152"
                           y3="0.05603"
                           yFract="0.00663863"
                           z3="8.39565"
                           zFract="0.37784203"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00673"
                           xFract="0.00079739"
                           y3="4.19584"
                           yFract="0.49713744"
                           z3="6.3677"
                           zFract="0.28657516"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18034"
                           xFract="0.49530095"
                           y3="2.09416"
                           yFract="0.24812322"
                           z3="4.20473"
                           zFract="0.18923177"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21063"
                           xFract="0.49888981"
                           y3="4.20188"
                           yFract="0.49785308"
                           z3="6.3607"
                           zFract="0.28626013"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.0822"
                           xFract="0.24670616"
                           y3="6.34208"
                           yFract="0.75143128"
                           z3="6.35248"
                           zFract="0.28589019"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10682"
                           xFract="0.24962322"
                           y3="0.00154"
                           yFract="0.00018246"
                           z3="4.23661"
                           zFract="0.19066652"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03907"
                           xFract="0.00462915"
                           y3="2.09336"
                           yFract="0.24802844"
                           z3="4.22535"
                           zFract="0.19015977"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17788"
                           xFract="0.49500948"
                           y3="6.33114"
                           yFract="0.75013507"
                           z3="4.20376"
                           zFract="0.18918812"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00106"
                           xFract="-0.00012559"
                           y3="0.04513"
                           yFract="0.00534716"
                           z3="6.39515"
                           zFract="0.28781053"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02485"
                           xFract="0.00294431"
                           y3="2.15655"
                           yFract="0.2555154"
                           z3="8.60859"
                           zFract="0.38742529"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10643"
                           xFract="0.24957701"
                           y3="4.21531"
                           yFract="0.49944431"
                           z3="4.2020"
                           zFract="0.18910891"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31816"
                           xFract="0.74859716"
                           y3="4.20368"
                           yFract="0.49806635"
                           z3="4.21001"
                           zFract="0.1894694"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38412"
                           xFract="0.75641232"
                           y3="2.06527"
                           yFract="0.24470024"
                           z3="6.37151"
                           zFract="0.28674662"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04003"
                           xFract="0.00474289"
                           y3="6.34306"
                           yFract="0.75154739"
                           z3="4.21247"
                           zFract="0.18958011"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35081"
                           xFract="0.75246564"
                           y3="0.06752"
                           yFract="0.0080"
                           z3="8.48404"
                           zFract="0.38181998"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.15256"
                           xFract="0.49200948"
                           y3="6.30515"
                           yFract="0.74705569"
                           z3="8.43859"
                           zFract="0.37977453"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32349"
                           xFract="0.74922867"
                           y3="-0.00737"
                           yFract="-0.00087322"
                           z3="4.22143"
                           zFract="0.18998335"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02637"
                           xFract="0.00312441"
                           y3="2.17099"
                           yFract="0.2572263"
                           z3="6.26651"
                           zFract="0.28202115"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.17789"
                           xFract="0.25804384"
                           y3="0.00839"
                           yFract="0.00099408"
                           z3="6.36575"
                           zFract="0.2864874"/>
                     <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="-0.00006"
                           xFract="-0.00000711"
                           y3="0.00976"
                           yFract="0.0011564"
                           z3="4.29575"
                           zFract="0.19332808"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00658"
                           xFract="-0.00077962"
                           y3="-0.00093"
                           yFract="-0.00011019"
                           z3="8.53389"
                           zFract="0.38406346"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.1114"
                           xFract="0.25016588"
                           y3="2.01635"
                           yFract="0.23890403"
                           z3="4.28395"
                           zFract="0.19279703"/>
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                           x3="2.13803"
                           xFract="0.25332109"
                           y3="2.14417"
                           yFract="0.25404858"
                           z3="8.44796"
                           zFract="0.38019622"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
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                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36867"
                           xFract="0.75458175"
                           y3="6.27179"
                           yFract="0.74310308"
                           z3="10.04227"
                           zFract="0.45194734"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2138"
                           xFract="0.4992654"
                           y3="-0.01707"
                           yFract="-0.00202251"
                           z3="6.37477"
                           zFract="0.28689334"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36323"
                           xFract="0.7539372"
                           y3="4.16593"
                           yFract="0.4935936"
                           z3="8.44625"
                           zFract="0.38011926"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.04526"
                           xFract="0.00536256"
                           y3="6.31717"
                           yFract="0.74847986"
                           z3="8.47877"
                           zFract="0.38158281"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2054"
                           xFract="0.49827014"
                           y3="2.1381"
                           yFract="0.25332938"
                           z3="8.42765"
                           zFract="0.37928218"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35835"
                           xFract="0.753359"
                           y3="6.29023"
                           yFract="0.74528791"
                           z3="6.25392"
                           zFract="0.28145455"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.0982"
                           xFract="0.2486019"
                           y3="2.10956"
                           yFract="0.24994787"
                           z3="6.33964"
                           zFract="0.28531233"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09546"
                           xFract="0.24827725"
                           y3="4.20758"
                           yFract="0.49852844"
                           z3="8.4227"
                           zFract="0.37905941"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08586"
                           xFract="0.24713981"
                           y3="0.05637"
                           yFract="0.00667891"
                           z3="8.39787"
                           zFract="0.37794194"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00679"
                           xFract="0.0008045"
                           y3="4.19518"
                           yFract="0.49705924"
                           z3="6.36896"
                           zFract="0.28663186"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18196"
                           xFract="0.49549289"
                           y3="2.09418"
                           yFract="0.24812559"
                           z3="4.20703"
                           zFract="0.18933528"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21089"
                           xFract="0.49892062"
                           y3="4.20209"
                           yFract="0.49787796"
                           z3="6.36214"
                           zFract="0.28632493"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08255"
                           xFract="0.24674763"
                           y3="6.34186"
                           yFract="0.75140521"
                           z3="6.35571"
                           zFract="0.28603555"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10754"
                           xFract="0.24970853"
                           y3="-0.0006"
                           yFract="-0.00007109"
                           z3="4.23829"
                           zFract="0.19074212"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03809"
                           xFract="0.00451303"
                           y3="2.09285"
                           yFract="0.24796801"
                           z3="4.22698"
                           zFract="0.19023312"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17715"
                           xFract="0.49492299"
                           y3="6.33204"
                           yFract="0.75024171"
                           z3="4.20513"
                           zFract="0.18924977"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00207"
                           xFract="-0.00024526"
                           y3="0.04417"
                           yFract="0.00523341"
                           z3="6.39483"
                           zFract="0.28779613"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0252"
                           xFract="0.00298578"
                           y3="2.15452"
                           yFract="0.25527488"
                           z3="8.60535"
                           zFract="0.38727948"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10698"
                           xFract="0.24964218"
                           y3="4.21666"
                           yFract="0.49960427"
                           z3="4.2043"
                           zFract="0.18921242"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31768"
                           xFract="0.74854028"
                           y3="4.20297"
                           yFract="0.49798223"
                           z3="4.21269"
                           zFract="0.18959001"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38377"
                           xFract="0.75637085"
                           y3="2.06549"
                           yFract="0.2447263"
                           z3="6.37349"
                           zFract="0.28683573"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04085"
                           xFract="0.00484005"
                           y3="6.34281"
                           yFract="0.75151777"
                           z3="4.21476"
                           zFract="0.18968317"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35163"
                           xFract="0.7525628"
                           y3="0.06756"
                           yFract="0.00800474"
                           z3="8.48907"
                           zFract="0.38204635"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.15179"
                           xFract="0.49191825"
                           y3="6.30464"
                           yFract="0.74699526"
                           z3="8.44211"
                           zFract="0.37993294"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32294"
                           xFract="0.74916351"
                           y3="-0.00718"
                           yFract="-0.00085071"
                           z3="4.22262"
                           zFract="0.1900369"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02663"
                           xFract="0.00315521"
                           y3="2.17077"
                           yFract="0.25720024"
                           z3="6.26709"
                           zFract="0.28204725"/>
                     <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="2.1784"
                           xFract="0.25810427"
                           y3="0.00807"
                           yFract="0.00095616"
                           z3="6.36657"
                           zFract="0.2865243"/>
                     <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="0.00004"
                           xFract="0.00000474"
                           y3="0.00988"
                           yFract="0.00117062"
                           z3="4.29575"
                           zFract="0.19332808"/>
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                           id="a48"
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                           xFract="-0.00075592"
                           y3="-0.00342"
                           yFract="-0.00040521"
                           z3="8.5357"
                           zFract="0.38414491"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25005095"
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                           yFract="0.23906635"
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                           zFract="0.19281098"/>
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                           zFract="0.38018857"/>
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           yFract="0.24815758"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.73963033"
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                           yFract="0.0000"
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                           xFract="0.7482263"
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                           yFract="0.25066351"
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                           xFract="0.74415758"
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                           yFract="0.25330095"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="-0.00609005"
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                           yFract="0.74213152"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           x3="2.1128"
                           xFract="0.25033175"
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                           yFract="0.50163626"
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                           zFract="0.28615257"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.36">
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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="0.5000"
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                           yFract="0.74854621"
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                           yFract="0.74552251"
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                           yFract="0.49841351"
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                           zFract="0.37936859"/>
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                           y3="4.2200"
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                           zFract="0.09495005"/>
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                           xFract="0.24715995"
                           y3="0.05685"
                           yFract="0.00673578"
                           z3="8.40185"
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                           xFract="0.7500"
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                           yFract="0.7500"
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                           xFract="0.00082583"
                           y3="4.1937"
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                           xFract="0.0000"
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                           y3="2.09436"
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                           xFract="0.49897867"
                           y3="4.20235"
                           yFract="0.49790877"
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                           yFract="0.75136256"
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                           y3="6.33328"
                           yFract="0.75038863"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="0.0427"
                           yFract="0.00505924"
                           z3="6.39428"
                           zFract="0.28777138"/>
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                           y3="2.15124"
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                           y3="4.21941"
                           yFract="0.49993009"
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                           yFract="0.7500"
                           z3="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3300"
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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="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3667"
                           xFract="0.75434834"
                           y3="6.27328"
                           yFract="0.74327962"
                           z3="10.05475"
                           zFract="0.452509"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21444"
                           xFract="0.49934123"
                           y3="-0.01677"
                           yFract="-0.00198697"
                           z3="6.37823"
                           zFract="0.28704905"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3618"
                           xFract="0.75376777"
                           y3="4.16676"
                           yFract="0.49369194"
                           z3="8.45581"
                           zFract="0.3805495"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.04508"
                           xFract="0.00534123"
                           y3="6.31718"
                           yFract="0.74848104"
                           z3="8.48902"
                           zFract="0.3820441"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2083"
                           xFract="0.49861374"
                           y3="2.13672"
                           yFract="0.25316588"
                           z3="8.43195"
                           zFract="0.3794757"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35964"
                           xFract="0.75351185"
                           y3="6.29241"
                           yFract="0.74554621"
                           z3="6.25955"
                           zFract="0.28170792"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09829"
                           xFract="0.24861256"
                           y3="2.1126"
                           yFract="0.25030806"
                           z3="6.34384"
                           zFract="0.28550135"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09398"
                           xFract="0.2481019"
                           y3="4.20658"
                           yFract="0.49840995"
                           z3="8.43078"
                           zFract="0.37942304"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08606"
                           xFract="0.24716351"
                           y3="0.0567"
                           yFract="0.00671801"
                           z3="8.40276"
                           zFract="0.37816202"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00701"
                           xFract="0.00083057"
                           y3="4.19366"
                           yFract="0.49687915"
                           z3="6.3710"
                           zFract="0.28672367"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18503"
                           xFract="0.49585664"
                           y3="2.09458"
                           yFract="0.24817299"
                           z3="4.21136"
                           zFract="0.18953015"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21156"
                           xFract="0.4990"
                           y3="4.20246"
                           yFract="0.4979218"
                           z3="6.36535"
                           zFract="0.2864694"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08246"
                           xFract="0.24673697"
                           y3="6.34141"
                           yFract="0.7513519"
                           z3="6.3603"
                           zFract="0.28624212"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10837"
                           xFract="0.24980687"
                           y3="-0.00288"
                           yFract="-0.00034123"
                           z3="4.24177"
                           zFract="0.19089874"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03494"
                           xFract="0.00413981"
                           y3="2.09221"
                           yFract="0.24789218"
                           z3="4.23044"
                           zFract="0.19038884"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17639"
                           xFract="0.49483294"
                           y3="6.33281"
                           yFract="0.75033294"
                           z3="4.20819"
                           zFract="0.18938749"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0033"
                           xFract="-0.000391"
                           y3="0.04245"
                           yFract="0.00502962"
                           z3="6.39458"
                           zFract="0.28778488"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02544"
                           xFract="0.00301422"
                           y3="2.15097"
                           yFract="0.25485427"
                           z3="8.60053"
                           zFract="0.38706256"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10798"
                           xFract="0.24976066"
                           y3="4.21991"
                           yFract="0.49998934"
                           z3="4.20838"
                           zFract="0.18939604"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31636"
                           xFract="0.74838389"
                           y3="4.20194"
                           yFract="0.49786019"
                           z3="4.21771"
                           zFract="0.18981593"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38345"
                           xFract="0.75633294"
                           y3="2.06613"
                           yFract="0.24480213"
                           z3="6.37682"
                           zFract="0.2869856"/>
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                           id="a35"
                           x3="0.04265"
                           xFract="0.00505332"
                           y3="6.34238"
                           yFract="0.75146682"
                           z3="4.21867"
                           zFract="0.18985914"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35363"
                           xFract="0.75279976"
                           y3="0.06753"
                           yFract="0.00800118"
                           z3="8.4978"
                           zFract="0.38243924"/>
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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"
                           id="a39"
                           x3="4.15037"
                           xFract="0.49175"
                           y3="6.30402"
                           yFract="0.7469218"
                           z3="8.44799"
                           zFract="0.38019757"/>
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                           xFract="0.7490545"
                           y3="-0.00623"
                           yFract="-0.00073815"
                           z3="4.22464"
                           zFract="0.19012781"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           z3="2.10979"
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                           xFract="0.00317062"
                           y3="2.17007"
                           yFract="0.2571173"
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                           zFract="0.28209766"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25810782"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="6.36516"
                           xFract="0.75416588"
                           y3="6.27482"
                           yFract="0.74346209"
                           z3="10.05589"
                           zFract="0.45256031"/>
                     <atom elementType="Ni"
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                           x3="4.21443"
                           xFract="0.49934005"
                           y3="-0.01664"
                           yFract="-0.00197156"
                           z3="6.37997"
                           zFract="0.28712736"/>
                     <atom elementType="Ni"
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                           x3="6.36274"
                           xFract="0.75387915"
                           y3="4.16562"
                           yFract="0.49355687"
                           z3="8.45973"
                           zFract="0.38072592"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.04596"
                           xFract="0.0054455"
                           y3="6.31551"
                           yFract="0.74828318"
                           z3="8.49053"
                           zFract="0.38211206"/>
                     <atom elementType="Ni"
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                           x3="4.20661"
                           xFract="0.49841351"
                           y3="2.13639"
                           yFract="0.25312678"
                           z3="8.43453"
                           zFract="0.37959181"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3586"
                           xFract="0.75338863"
                           y3="6.29303"
                           yFract="0.74561967"
                           z3="6.26257"
                           zFract="0.28184383"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09733"
                           xFract="0.24849882"
                           y3="2.11259"
                           yFract="0.25030687"
                           z3="6.34684"
                           zFract="0.28563636"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09338"
                           xFract="0.24803081"
                           y3="4.20649"
                           yFract="0.49839929"
                           z3="8.43442"
                           zFract="0.37958686"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08617"
                           xFract="0.24717654"
                           y3="0.05622"
                           yFract="0.00666114"
                           z3="8.40548"
                           zFract="0.37828443"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00713"
                           xFract="0.00084479"
                           y3="4.19353"
                           yFract="0.49686374"
                           z3="6.37206"
                           zFract="0.28677138"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18518"
                           xFract="0.49587441"
                           y3="2.09525"
                           yFract="0.24825237"
                           z3="4.21238"
                           zFract="0.18957606"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21211"
                           xFract="0.49906517"
                           y3="4.20279"
                           yFract="0.4979609"
                           z3="6.3677"
                           zFract="0.28657516"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08132"
                           xFract="0.2466019"
                           y3="6.34112"
                           yFract="0.75131754"
                           z3="6.36097"
                           zFract="0.28627228"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10764"
                           xFract="0.24972038"
                           y3="-0.0005"
                           yFract="-0.00005924"
                           z3="4.24342"
                           zFract="0.190973"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0325"
                           xFract="0.00385071"
                           y3="2.09267"
                           yFract="0.24794668"
                           z3="4.2316"
                           zFract="0.19044104"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17789"
                           xFract="0.49501066"
                           y3="6.3314"
                           yFract="0.75016588"
                           z3="4.21003"
                           zFract="0.1894703"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00253"
                           xFract="-0.00029976"
                           y3="0.0417"
                           yFract="0.00494076"
                           z3="6.39549"
                           zFract="0.28782583"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02477"
                           xFract="0.00293483"
                           y3="2.15016"
                           yFract="0.25475829"
                           z3="8.60096"
                           zFract="0.38708191"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10803"
                           xFract="0.24976659"
                           y3="4.2214"
                           yFract="0.50016588"
                           z3="4.20944"
                           zFract="0.18944374"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31535"
                           xFract="0.74826422"
                           y3="4.20286"
                           yFract="0.49796919"
                           z3="4.21925"
                           zFract="0.18988524"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38371"
                           xFract="0.75636374"
                           y3="2.06675"
                           yFract="0.24487559"
                           z3="6.37755"
                           zFract="0.28701845"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04303"
                           xFract="0.00509834"
                           y3="6.34204"
                           yFract="0.75142654"
                           z3="4.21943"
                           zFract="0.18989334"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35466"
                           xFract="0.7529218"
                           y3="0.06747"
                           yFract="0.00799408"
                           z3="8.50044"
                           zFract="0.38255806"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.14988"
                           xFract="0.49169194"
                           y3="6.30439"
                           yFract="0.74696564"
                           z3="8.44939"
                           zFract="0.38026058"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32186"
                           xFract="0.74903555"
                           y3="-0.00548"
                           yFract="-0.00064929"
                           z3="4.22518"
                           zFract="0.19015212"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02597"
                           xFract="0.00307701"
                           y3="2.16939"
                           yFract="0.25703673"
                           z3="6.26903"
                           zFract="0.28213456"/>
                     <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="2.17671"
                           xFract="0.25790403"
                           y3="0.00678"
                           yFract="0.00080332"
                           z3="6.37084"
                           zFract="0.28671647"/>
                     <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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                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
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                     <bond atomRefs2="a30 a42" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
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                     <bond atomRefs2="a34 a61" order="S"/>
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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36423"
                           xFract="0.75405569"
                           y3="6.27574"
                           yFract="0.74357109"
                           z3="10.05657"
                           zFract="0.45259091"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21442"
                           xFract="0.49933886"
                           y3="-0.01656"
                           yFract="-0.00196209"
                           z3="6.38101"
                           zFract="0.28717417"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36331"
                           xFract="0.75394668"
                           y3="4.16493"
                           yFract="0.49347512"
                           z3="8.46207"
                           zFract="0.38083123"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.04648"
                           xFract="0.00550711"
                           y3="6.31451"
                           yFract="0.74816469"
                           z3="8.49144"
                           zFract="0.38215302"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2056"
                           xFract="0.49829384"
                           y3="2.1362"
                           yFract="0.25310427"
                           z3="8.43607"
                           zFract="0.37966112"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35797"
                           xFract="0.75331398"
                           y3="6.2934"
                           yFract="0.74566351"
                           z3="6.26437"
                           zFract="0.28192484"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09675"
                           xFract="0.24843009"
                           y3="2.11259"
                           yFract="0.25030687"
                           z3="6.34864"
                           zFract="0.28571737"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09302"
                           xFract="0.24798815"
                           y3="4.20644"
                           yFract="0.49839336"
                           z3="8.4366"
                           zFract="0.37968497"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08623"
                           xFract="0.24718365"
                           y3="0.05594"
                           yFract="0.00662796"
                           z3="8.40711"
                           zFract="0.37835779"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0072"
                           xFract="0.00085308"
                           y3="4.19346"
                           yFract="0.49685545"
                           z3="6.3727"
                           zFract="0.28680018"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18527"
                           xFract="0.49588507"
                           y3="2.09564"
                           yFract="0.24829858"
                           z3="4.21299"
                           zFract="0.18960351"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21244"
                           xFract="0.49910427"
                           y3="4.20298"
                           yFract="0.49798341"
                           z3="6.3691"
                           zFract="0.28663816"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08063"
                           xFract="0.24652014"
                           y3="6.34094"
                           yFract="0.75129621"
                           z3="6.36138"
                           zFract="0.28629073"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1072"
                           xFract="0.24966825"
                           y3="0.00092"
                           yFract="0.000109"
                           z3="4.2444"
                           zFract="0.1910171"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03103"
                           xFract="0.00367654"
                           y3="2.09294"
                           yFract="0.24797867"
                           z3="4.2323"
                           zFract="0.19047255"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17879"
                           xFract="0.4951173"
                           y3="6.33056"
                           yFract="0.75006635"
                           z3="4.21114"
                           zFract="0.18952025"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00206"
                           xFract="-0.00024408"
                           y3="0.04125"
                           yFract="0.00488744"
                           z3="6.39604"
                           zFract="0.28785059"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02436"
                           xFract="0.00288626"
                           y3="2.14967"
                           yFract="0.25470024"
                           z3="8.60122"
                           zFract="0.38709361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10806"
                           xFract="0.24977014"
                           y3="4.22229"
                           yFract="0.50027133"
                           z3="4.21007"
                           zFract="0.1894721"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31474"
                           xFract="0.74819194"
                           y3="4.20342"
                           yFract="0.49803555"
                           z3="4.22016"
                           zFract="0.18992619"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38386"
                           xFract="0.75638152"
                           y3="2.06712"
                           yFract="0.24491943"
                           z3="6.37799"
                           zFract="0.28703825"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04326"
                           xFract="0.00512559"
                           y3="6.34184"
                           yFract="0.75140284"
                           z3="4.21989"
                           zFract="0.18991404"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35528"
                           xFract="0.75299526"
                           y3="0.06744"
                           yFract="0.00799052"
                           z3="8.50202"
                           zFract="0.38262916"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.14958"
                           xFract="0.4916564"
                           y3="6.3046"
                           yFract="0.74699052"
                           z3="8.45022"
                           zFract="0.38029793"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32176"
                           xFract="0.7490237"
                           y3="-0.00503"
                           yFract="-0.00059597"
                           z3="4.22551"
                           zFract="0.19016697"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0255"
                           xFract="0.00302133"
                           y3="2.16899"
                           yFract="0.25698934"
                           z3="6.26952"
                           zFract="0.28215662"/>
                     <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="2.17569"
                           xFract="0.25778318"
                           y3="0.00646"
                           yFract="0.0007654"
                           z3="6.37205"
                           zFract="0.28677093"/>
                     <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="0.00051"
                           xFract="0.00006043"
                           y3="0.00937"
                           yFract="0.00111019"
                           z3="4.29623"
                           zFract="0.19334968"/>
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                           id="a48"
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                           xFract="-0.00059242"
                           y3="-0.00937"
                           yFract="-0.00111019"
                           z3="8.54181"
                           zFract="0.38441989"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25021564"
                           y3="2.01885"
                           yFract="0.23920024"
                           z3="4.2829"
                           zFract="0.19274977"/>
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                           xFract="0.25283175"
                           y3="2.13895"
                           yFract="0.25343009"
                           z3="8.44562"
                           zFract="0.38009091"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18694"
                           xFract="0.49608294"
                           y3="2.09425"
                           yFract="0.24813389"
                           z3="6.38172"
                           zFract="0.28720612"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73991706"
                           y3="-0.10893"
                           yFract="-0.0129064"
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                           zFract="0.28883663"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49820142"
                           y3="-0.00116"
                           yFract="-0.00013744"
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                           zFract="0.1915432"/>
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                           xFract="0.49999763"
                           y3="-0.00058"
                           yFract="-0.00006872"
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                           zFract="0.38240369"/>
                     <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="6.31641"
                           xFract="0.74838981"
                           y3="2.11194"
                           yFract="0.25022986"
                           z3="4.2880"
                           zFract="0.1929793"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.27886"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36316"
                           xFract="0.75392891"
                           y3="6.27664"
                           yFract="0.74367773"
                           z3="10.06008"
                           zFract="0.45274887"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21414"
                           xFract="0.49930569"
                           y3="-0.01615"
                           yFract="-0.00191351"
                           z3="6.38219"
                           zFract="0.28722727"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36395"
                           xFract="0.75402251"
                           y3="4.16431"
                           yFract="0.49340166"
                           z3="8.46391"
                           zFract="0.38091404"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.04688"
                           xFract="0.0055545"
                           y3="6.31342"
                           yFract="0.74803555"
                           z3="8.49179"
                           zFract="0.38216877"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20445"
                           xFract="0.49815758"
                           y3="2.13609"
                           yFract="0.25309123"
                           z3="8.4374"
                           zFract="0.37972097"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35772"
                           xFract="0.75328436"
                           y3="6.29364"
                           yFract="0.74569194"
                           z3="6.26582"
                           zFract="0.2819901"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09628"
                           xFract="0.24837441"
                           y3="2.11214"
                           yFract="0.25025355"
                           z3="6.34965"
                           zFract="0.28576283"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09285"
                           xFract="0.24796801"
                           y3="4.20644"
                           yFract="0.49839336"
                           z3="8.43824"
                           zFract="0.37975878"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08618"
                           xFract="0.24717773"
                           y3="0.05516"
                           yFract="0.00653555"
                           z3="8.40878"
                           zFract="0.37843294"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00729"
                           xFract="0.00086374"
                           y3="4.1936"
                           yFract="0.49687204"
                           z3="6.37361"
                           zFract="0.28684113"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.1851"
                           xFract="0.49586493"
                           y3="2.0960"
                           yFract="0.24834123"
                           z3="4.21338"
                           zFract="0.18962106"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21275"
                           xFract="0.499141"
                           y3="4.20303"
                           yFract="0.49798934"
                           z3="6.37102"
                           zFract="0.28672457"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07996"
                           xFract="0.24644076"
                           y3="6.3408"
                           yFract="0.75127962"
                           z3="6.36265"
                           zFract="0.28634788"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10691"
                           xFract="0.24963389"
                           y3="0.0014"
                           yFract="0.00016588"
                           z3="4.24533"
                           zFract="0.19105896"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03016"
                           xFract="0.00357346"
                           y3="2.09323"
                           yFract="0.24801303"
                           z3="4.23267"
                           zFract="0.1904892"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.17959"
                           xFract="0.49521209"
                           y3="6.32989"
                           yFract="0.74998697"
                           z3="4.21216"
                           zFract="0.18956616"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00146"
                           xFract="-0.00017299"
                           y3="0.0408"
                           yFract="0.00483412"
                           z3="6.39702"
                           zFract="0.28789469"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02373"
                           xFract="0.00281161"
                           y3="2.14932"
                           yFract="0.25465877"
                           z3="8.60237"
                           zFract="0.38714536"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1080"
                           xFract="0.24976303"
                           y3="4.22268"
                           yFract="0.50031754"
                           z3="4.21048"
                           zFract="0.18949055"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31449"
                           xFract="0.74816232"
                           y3="4.20424"
                           yFract="0.4981327"
                           z3="4.22073"
                           zFract="0.18995185"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38378"
                           xFract="0.75637204"
                           y3="2.06745"
                           yFract="0.24495853"
                           z3="6.37861"
                           zFract="0.28706616"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04324"
                           xFract="0.00512322"
                           y3="6.34156"
                           yFract="0.75136967"
                           z3="4.22003"
                           zFract="0.18992034"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35577"
                           xFract="0.75305332"
                           y3="0.06758"
                           yFract="0.00800711"
                           z3="8.50327"
                           zFract="0.38268542"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.14938"
                           xFract="0.4916327"
                           y3="6.30488"
                           yFract="0.7470237"
                           z3="8.45124"
                           zFract="0.38034383"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32163"
                           xFract="0.74900829"
                           y3="-0.00484"
                           yFract="-0.00057346"
                           z3="4.22593"
                           zFract="0.19018587"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02517"
                           xFract="0.00298223"
                           y3="2.1685"
                           yFract="0.25693128"
                           z3="6.27029"
                           zFract="0.28219127"/>
                     <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="2.17469"
                           xFract="0.25766469"
                           y3="0.00633"
                           yFract="0.00075"
                           z3="6.37336"
                           zFract="0.28682988"/>
                     <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="0.00071"
                           xFract="0.00008412"
                           y3="0.0089"
                           yFract="0.0010545"
                           z3="4.29644"
                           zFract="0.19335914"/>
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                           id="a48"
                           x3="-0.00469"
                           xFract="-0.00055569"
                           y3="-0.00948"
                           yFract="-0.00112322"
                           z3="8.54293"
                           zFract="0.3844703"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25028081"
                           y3="2.01921"
                           yFract="0.23924289"
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                           zFract="0.19274752"/>
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                           xFract="0.25283886"
                           y3="2.13803"
                           yFract="0.25332109"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49614455"
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                           yFract="0.24816114"
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                           zFract="0.28726553"/>
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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>
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               </molecule>
               <molecule id="calculation.position.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75380806"
                           y3="6.27762"
                           yFract="0.74379384"
                           z3="10.05993"
                           zFract="0.45274212"/>
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                           xFract="0.49926303"
                           y3="-0.01565"
                           yFract="-0.00185427"
                           z3="6.38306"
                           zFract="0.28726643"/>
                     <atom elementType="Ni"
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                           x3="6.36439"
                           xFract="0.75407464"
                           y3="4.16393"
                           yFract="0.49335664"
                           z3="8.46483"
                           zFract="0.38095545"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.04698"
                           xFract="0.00556635"
                           y3="6.3127"
                           yFract="0.74795024"
                           z3="8.4918"
                           zFract="0.38216922"/>
                     <atom elementType="Ni"
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                           x3="4.20369"
                           xFract="0.49806754"
                           y3="2.13603"
                           yFract="0.25308412"
                           z3="8.43819"
                           zFract="0.37975653"/>
                     <atom elementType="Ni"
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                           x3="6.35784"
                           xFract="0.75329858"
                           y3="6.29377"
                           yFract="0.74570735"
                           z3="6.26657"
                           zFract="0.28202385"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09605"
                           xFract="0.24834716"
                           y3="2.11158"
                           yFract="0.2501872"
                           z3="6.34985"
                           zFract="0.28577183"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09288"
                           xFract="0.24797156"
                           y3="4.20641"
                           yFract="0.49838981"
                           z3="8.43907"
                           zFract="0.37979613"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08605"
                           xFract="0.24716232"
                           y3="0.05429"
                           yFract="0.00643246"
                           z3="8.41004"
                           zFract="0.37848965"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00738"
                           xFract="0.00087441"
                           y3="4.19374"
                           yFract="0.49688863"
                           z3="6.37447"
                           zFract="0.28687984"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18487"
                           xFract="0.49583768"
                           y3="2.09621"
                           yFract="0.24836611"
                           z3="4.21359"
                           zFract="0.18963051"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21298"
                           xFract="0.49916825"
                           y3="4.20294"
                           yFract="0.49797867"
                           z3="6.37274"
                           zFract="0.28680198"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07957"
                           xFract="0.24639455"
                           y3="6.34072"
                           yFract="0.75127014"
                           z3="6.36423"
                           zFract="0.28641899"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10686"
                           xFract="0.24962796"
                           y3="0.00096"
                           yFract="0.00011374"
                           z3="4.24595"
                           zFract="0.19108686"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0300"
                           xFract="0.0035545"
                           y3="2.09339"
                           yFract="0.24803199"
                           z3="4.23277"
                           zFract="0.1904937"/>
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                           id="a21"
                           x3="4.17997"
                           xFract="0.49525711"
                           y3="6.32963"
                           yFract="0.74995616"
                           z3="4.21283"
                           zFract="0.18959631"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00101"
                           xFract="-0.00011967"
                           y3="0.04049"
                           yFract="0.00479739"
                           z3="6.39803"
                           zFract="0.28794014"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02316"
                           xFract="0.00274408"
                           y3="2.14912"
                           yFract="0.25463507"
                           z3="8.60379"
                           zFract="0.38720927"/>
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                           id="a25"
                           x3="2.10794"
                           xFract="0.24975592"
                           y3="4.22265"
                           yFract="0.50031398"
                           z3="4.21068"
                           zFract="0.18949955"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="6.31459"
                           xFract="0.74817417"
                           y3="4.20493"
                           yFract="0.49821445"
                           z3="4.22093"
                           zFract="0.18996085"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.38355"
                           xFract="0.75634479"
                           y3="2.06763"
                           yFract="0.24497986"
                           z3="6.37923"
                           zFract="0.28709406"/>
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                           x3="0.04312"
                           xFract="0.005109"
                           y3="6.34132"
                           yFract="0.75134123"
                           z3="4.21994"
                           zFract="0.18991629"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a37"
                           x3="6.35601"
                           xFract="0.75308175"
                           y3="0.06784"
                           yFract="0.00803791"
                           z3="8.50393"
                           zFract="0.38271512"/>
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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="0.49162322"
                           y3="6.3051"
                           yFract="0.74704976"
                           z3="8.45219"
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                     <bond atomRefs2="a35 a63" order="S"/>
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                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a41 a56" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.35837"
                           xFract="0.75336137"
                           y3="6.2812"
                           yFract="0.74421801"
                           z3="10.05935"
                           zFract="0.45271602"/>
                     <atom elementType="Ni"
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                           x3="4.21245"
                           xFract="0.49910545"
                           y3="-0.01384"
                           yFract="-0.00163981"
                           z3="6.38629"
                           zFract="0.28741179"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36599"
                           xFract="0.75426422"
                           y3="4.16255"
                           yFract="0.49319313"
                           z3="8.46822"
                           zFract="0.38110801"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.04736"
                           xFract="0.00561137"
                           y3="6.31008"
                           yFract="0.74763981"
                           z3="8.49186"
                           zFract="0.38217192"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20087"
                           xFract="0.49773341"
                           y3="2.13583"
                           yFract="0.25306043"
                           z3="8.44107"
                           zFract="0.37988614"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35828"
                           xFract="0.75335071"
                           y3="6.29424"
                           yFract="0.74576303"
                           z3="6.26932"
                           zFract="0.28214761"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09522"
                           xFract="0.24824882"
                           y3="2.10952"
                           yFract="0.24994313"
                           z3="6.35058"
                           zFract="0.28580468"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09301"
                           xFract="0.24798697"
                           y3="4.20631"
                           yFract="0.49837796"
                           z3="8.44211"
                           zFract="0.37993294"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08554"
                           xFract="0.2471019"
                           y3="0.05109"
                           yFract="0.00605332"
                           z3="8.41468"
                           zFract="0.37869847"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00768"
                           xFract="0.00090995"
                           y3="4.19428"
                           yFract="0.49695261"
                           z3="6.37763"
                           zFract="0.28702205"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18403"
                           xFract="0.49573815"
                           y3="2.09696"
                           yFract="0.24845498"
                           z3="4.21437"
                           zFract="0.18966562"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2138"
                           xFract="0.4992654"
                           y3="4.20264"
                           yFract="0.49794313"
                           z3="6.37906"
                           zFract="0.28708641"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07813"
                           xFract="0.24622393"
                           y3="6.34043"
                           yFract="0.75123578"
                           z3="6.37005"
                           zFract="0.28668092"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10668"
                           xFract="0.24960664"
                           y3="-0.00065"
                           yFract="-0.00007701"
                           z3="4.24823"
                           zFract="0.19118947"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02943"
                           xFract="0.00348697"
                           y3="2.09397"
                           yFract="0.24810071"
                           z3="4.23314"
                           zFract="0.19051035"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18136"
                           xFract="0.4954218"
                           y3="6.32864"
                           yFract="0.74983886"
                           z3="4.21531"
                           zFract="0.18970792"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00064"
                           xFract="0.00007583"
                           y3="0.03936"
                           yFract="0.00466351"
                           z3="6.40173"
                           zFract="0.28810666"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02108"
                           xFract="0.00249763"
                           y3="2.14838"
                           yFract="0.25454739"
                           z3="8.60899"
                           zFract="0.38744329"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10773"
                           xFract="0.24973104"
                           y3="4.22254"
                           yFract="0.50030095"
                           z3="4.21141"
                           zFract="0.1895324"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31495"
                           xFract="0.74821682"
                           y3="4.20744"
                           yFract="0.49851185"
                           z3="4.22166"
                           zFract="0.1899937"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3827"
                           xFract="0.75624408"
                           y3="2.06828"
                           yFract="0.24505687"
                           z3="6.38152"
                           zFract="0.28719712"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04267"
                           xFract="0.00505569"
                           y3="6.34042"
                           yFract="0.7512346"
                           z3="4.21957"
                           zFract="0.18989964"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35689"
                           xFract="0.75318602"
                           y3="0.0688"
                           yFract="0.00815166"
                           z3="8.50638"
                           zFract="0.38282538"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.1490"
                           xFract="0.49158768"
                           y3="6.30591"
                           yFract="0.74714573"
                           z3="8.45567"
                           zFract="0.3805432"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32106"
                           xFract="0.74894076"
                           y3="-0.00498"
                           yFract="-0.00059005"
                           z3="4.2279"
                           zFract="0.19027453"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02475"
                           xFract="0.00293246"
                           y3="2.1667"
                           yFract="0.25671801"
                           z3="6.27389"
                           zFract="0.28235329"/>
                     <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="2.17187"
                           xFract="0.25733057"
                           y3="0.00663"
                           yFract="0.00078555"
                           z3="6.37812"
                           zFract="0.2870441"/>
                     <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="0.00164"
                           xFract="0.00019431"
                           y3="0.00673"
                           yFract="0.00079739"
                           z3="4.29756"
                           zFract="0.19340954"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00374"
                           xFract="-0.00044313"
                           y3="-0.00846"
                           yFract="-0.00100237"
                           z3="8.5475"
                           zFract="0.38467597"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.11268"
                           xFract="0.25031754"
                           y3="2.02263"
                           yFract="0.2396481"
                           z3="4.28443"
                           zFract="0.19281863"/>
                     <atom elementType="O"
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                           x3="2.13401"
                           xFract="0.25284479"
                           y3="2.13636"
                           yFract="0.25312322"
                           z3="8.44791"
                           zFract="0.38019397"/>
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                           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="4.18902"
                           xFract="0.49632938"
                           y3="2.09535"
                           yFract="0.24826422"
                           z3="6.38872"
                           zFract="0.28752115"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a71" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.35714"
                           xFract="0.75321564"
                           y3="6.28235"
                           yFract="0.74435427"
                           z3="10.05598"
                           zFract="0.45256436"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21239"
                           xFract="0.49909834"
                           y3="-0.01384"
                           yFract="-0.00163981"
                           z3="6.38721"
                           zFract="0.2874532"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36553"
                           xFract="0.75420972"
                           y3="4.16259"
                           yFract="0.49319787"
                           z3="8.4682"
                           zFract="0.38110711"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.04609"
                           xFract="0.0054609"
                           y3="6.31066"
                           yFract="0.74770853"
                           z3="8.49327"
                           zFract="0.38223537"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20146"
                           xFract="0.49780332"
                           y3="2.13578"
                           yFract="0.2530545"
                           z3="8.44203"
                           zFract="0.37992934"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35854"
                           xFract="0.75338152"
                           y3="6.29461"
                           yFract="0.74580687"
                           z3="6.26897"
                           zFract="0.28213186"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.0956"
                           xFract="0.24829384"
                           y3="2.10975"
                           yFract="0.24997038"
                           z3="6.35108"
                           zFract="0.28582718"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09344"
                           xFract="0.24803791"
                           y3="4.20534"
                           yFract="0.49826303"
                           z3="8.44254"
                           zFract="0.3799523"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08534"
                           xFract="0.2470782"
                           y3="0.05122"
                           yFract="0.00606872"
                           z3="8.41589"
                           zFract="0.37875293"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00776"
                           xFract="0.00091943"
                           y3="4.19314"
                           yFract="0.49681754"
                           z3="6.37851"
                           zFract="0.28706166"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18459"
                           xFract="0.4958045"
                           y3="2.09692"
                           yFract="0.24845024"
                           z3="4.21489"
                           zFract="0.18968902"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21391"
                           xFract="0.49927844"
                           y3="4.20253"
                           yFract="0.49793009"
                           z3="6.38015"
                           zFract="0.28713546"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07885"
                           xFract="0.24630924"
                           y3="6.34028"
                           yFract="0.75121801"
                           z3="6.37151"
                           zFract="0.28674662"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10714"
                           xFract="0.24966114"
                           y3="-0.00089"
                           yFract="-0.00010545"
                           z3="4.24852"
                           zFract="0.19120252"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03015"
                           xFract="0.00357227"
                           y3="2.09321"
                           yFract="0.24801066"
                           z3="4.23396"
                           zFract="0.19054725"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18011"
                           xFract="0.4952737"
                           y3="6.32925"
                           yFract="0.74991114"
                           z3="4.21621"
                           zFract="0.18974842"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00012"
                           xFract="0.00001422"
                           y3="0.03966"
                           yFract="0.00469905"
                           z3="6.40243"
                           zFract="0.28813816"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02125"
                           xFract="0.00251777"
                           y3="2.14816"
                           yFract="0.25452133"
                           z3="8.61088"
                           zFract="0.38752835"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10833"
                           xFract="0.24980213"
                           y3="4.22278"
                           yFract="0.50032938"
                           z3="4.2118"
                           zFract="0.18954995"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31567"
                           xFract="0.74830213"
                           y3="4.20673"
                           yFract="0.49842773"
                           z3="4.22187"
                           zFract="0.19000315"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3826"
                           xFract="0.75623223"
                           y3="2.06806"
                           yFract="0.24503081"
                           z3="6.3821"
                           zFract="0.28722322"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04328"
                           xFract="0.00512796"
                           y3="6.34036"
                           yFract="0.75122749"
                           z3="4.21948"
                           zFract="0.18989559"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35668"
                           xFract="0.75316114"
                           y3="0.06891"
                           yFract="0.00816469"
                           z3="8.50621"
                           zFract="0.38281773"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.14966"
                           xFract="0.49166588"
                           y3="6.30597"
                           yFract="0.74715284"
                           z3="8.45727"
                           zFract="0.38061521"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32117"
                           xFract="0.74895379"
                           y3="-0.00475"
                           yFract="-0.0005628"
                           z3="4.2287"
                           zFract="0.19031053"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02524"
                           xFract="0.00299052"
                           y3="2.16658"
                           yFract="0.25670379"
                           z3="6.27438"
                           zFract="0.28237534"/>
                     <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="2.17251"
                           xFract="0.2574064"
                           y3="0.00699"
                           yFract="0.0008282"
                           z3="6.37911"
                           zFract="0.28708866"/>
                     <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="0.00168"
                           xFract="0.00019905"
                           y3="0.00687"
                           yFract="0.00081398"
                           z3="4.29811"
                           zFract="0.19343429"/>
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                           id="a48"
                           x3="-0.00392"
                           xFract="-0.00046445"
                           y3="-0.00815"
                           yFract="-0.00096564"
                           z3="8.54904"
                           zFract="0.38474527"/>
                     <atom elementType="O"
                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2502109"
                           y3="2.02281"
                           yFract="0.23966943"
                           z3="4.28567"
                           zFract="0.19287444"/>
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                           xFract="0.25274882"
                           y3="2.13678"
                           yFract="0.25317299"
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                           zFract="0.38026688"/>
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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="0.49625118"
                           y3="2.09539"
                           yFract="0.24826896"
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                           zFract="0.28756436"/>
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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="0.73963033"
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                           xFract="0.5000"
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                           yFract="0.00034597"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74844787"
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                           yFract="0.25002607"
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                           xFract="0.74417536"
                           y3="2.14061"
                           yFract="0.25362678"
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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="-0.00571801"
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                           yFract="0.74251185"
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                           zFract="0.29069262"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25036374"
                           y3="4.23423"
                           yFract="0.50168602"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00073934"
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                           xFract="-0.00170853"
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                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.48">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75318009"
                           y3="6.28259"
                           yFract="0.7443827"
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                           yFract="0.49319787"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.74772867"
                           z3="8.49366"
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                           y3="2.13576"
                           yFract="0.25305213"
                           z3="8.44231"
                           zFract="0.37994194"/>
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                           xFract="0.75338863"
                           y3="6.29469"
                           yFract="0.74581635"
                           z3="6.26886"
                           zFract="0.28212691"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.10983"
                           yFract="0.24997986"
                           z3="6.35124"
                           zFract="0.28583438"/>
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                           y3="4.20508"
                           yFract="0.49823223"
                           z3="8.44266"
                           zFract="0.3799577"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24707227"
                           y3="0.05129"
                           yFract="0.00607701"
                           z3="8.4162"
                           zFract="0.37876688"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.00092299"
                           y3="4.19285"
                           yFract="0.49678318"
                           z3="6.37875"
                           zFract="0.28707246"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.49582227"
                           y3="2.09691"
                           yFract="0.24844905"
                           z3="4.21504"
                           zFract="0.18969577"/>
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                           xFract="0.49928081"
                           y3="4.2025"
                           yFract="0.49792654"
                           z3="6.38041"
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                           x3="2.07906"
                           xFract="0.24633412"
                           y3="6.34024"
                           yFract="0.75121327"
                           z3="6.37186"
                           zFract="0.28676238"/>
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                           xFract="0.24967417"
                           y3="-0.00092"
                           yFract="-0.000109"
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                           zFract="0.19120522"/>
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                           y3="2.09301"
                           yFract="0.24798697"
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                           xFract="0.49523341"
                           y3="6.32942"
                           yFract="0.74993128"
                           z3="4.21644"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00000474"
                           y3="0.03975"
                           yFract="0.00470972"
                           z3="6.4026"
                           zFract="0.28814581"/>
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                           xFract="0.00252607"
                           y3="2.14811"
                           yFract="0.2545154"
                           z3="8.6114"
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                           xFract="0.24982227"
                           y3="4.22285"
                           yFract="0.50033768"
                           z3="4.21191"
                           zFract="0.18955491"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           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="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31585"
                           xFract="0.74832346"
                           y3="4.20651"
                           yFract="0.49840166"
                           z3="4.22192"
                           zFract="0.1900054"/>
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                           x3="6.3300"
                           xFract="0.7500"
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                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           x3="6.35593"
                           xFract="0.75307227"
                           y3="6.28331"
                           yFract="0.74446801"
                           z3="10.05577"
                           zFract="0.45255491"/>
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                           x3="4.21233"
                           xFract="0.49909123"
                           y3="-0.01392"
                           yFract="-0.00164929"
                           z3="6.38821"
                           zFract="0.2874982"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36502"
                           xFract="0.75414929"
                           y3="4.16261"
                           yFract="0.49320024"
                           z3="8.4682"
                           zFract="0.38110711"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.04479"
                           xFract="0.00530687"
                           y3="6.31133"
                           yFract="0.74778791"
                           z3="8.49482"
                           zFract="0.38230513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20213"
                           xFract="0.4978827"
                           y3="2.13571"
                           yFract="0.25304621"
                           z3="8.44313"
                           zFract="0.37997885"/>
                     <atom elementType="Ni"
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                           x3="6.35879"
                           xFract="0.75341114"
                           y3="6.29493"
                           yFract="0.74584479"
                           z3="6.26855"
                           zFract="0.28211296"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09606"
                           xFract="0.24834834"
                           y3="2.11007"
                           yFract="0.25000829"
                           z3="6.35174"
                           zFract="0.28585689"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09388"
                           xFract="0.24809005"
                           y3="4.20431"
                           yFract="0.498141"
                           z3="8.44301"
                           zFract="0.37997345"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08513"
                           xFract="0.24705332"
                           y3="0.05152"
                           yFract="0.00610427"
                           z3="8.41711"
                           zFract="0.37880783"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.00787"
                           xFract="0.00093246"
                           y3="4.19196"
                           yFract="0.49667773"
                           z3="6.37945"
                           zFract="0.28710396"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.18518"
                           xFract="0.49587441"
                           y3="2.09688"
                           yFract="0.2484455"
                           z3="4.21548"
                           zFract="0.18971557"/>
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                           xFract="0.49928791"
                           y3="4.20242"
                           yFract="0.49791706"
                           z3="6.38117"
                           zFract="0.28718137"/>
                     <atom elementType="Mg"
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                           xFract="0.24640758"
                           y3="6.34011"
                           yFract="0.75119787"
                           z3="6.37292"
                           zFract="0.28681008"/>
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                           x3="2.1076"
                           xFract="0.24971564"
                           y3="-0.0010"
                           yFract="-0.00011848"
                           z3="4.24878"
                           zFract="0.19121422"/>
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                           xFract="0.00367062"
                           y3="2.0924"
                           yFract="0.24791469"
                           z3="4.23483"
                           zFract="0.19058641"/>
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                           xFract="0.49511137"
                           y3="6.32992"
                           yFract="0.74999052"
                           z3="4.21711"
                           zFract="0.18978893"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00005924"
                           y3="0.04002"
                           yFract="0.00474171"
                           z3="6.4031"
                           zFract="0.28816832"/>
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                           x3="0.02154"
                           xFract="0.00255213"
                           y3="2.14797"
                           yFract="0.25449882"
                           z3="8.61294"
                           zFract="0.38762106"/>
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                           xFract="0.24988033"
                           y3="4.22304"
                           yFract="0.50036019"
                           z3="4.21223"
                           zFract="0.18956931"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31641"
                           xFract="0.74838981"
                           y3="4.20588"
                           yFract="0.49832701"
                           z3="4.22209"
                           zFract="0.19001305"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75622393"
                           y3="2.06781"
                           yFract="0.24500118"
                           z3="6.38271"
                           zFract="0.28725068"/>
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                           xFract="0.0052109"
                           y3="6.34035"
                           yFract="0.7512263"
                           z3="4.21943"
                           zFract="0.18989334"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75312678"
                           y3="0.06897"
                           yFract="0.0081718"
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                           zFract="0.38280603"/>
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.30599"
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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.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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                           x3="6.35412"
                           xFract="0.75285782"
                           y3="6.28476"
                           yFract="0.74463981"
                           z3="10.05546"
                           zFract="0.45254095"/>
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                           xFract="0.49908175"
                           y3="-0.01404"
                           yFract="-0.00166351"
                           z3="6.38972"
                           zFract="0.28756616"/>
                     <atom elementType="Ni"
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                           x3="6.36427"
                           xFract="0.75406043"
                           y3="4.16264"
                           yFract="0.49320379"
                           z3="8.4682"
                           zFract="0.38110711"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.04284"
                           xFract="0.00507583"
                           y3="6.31234"
                           yFract="0.74790758"
                           z3="8.49714"
                           zFract="0.38240954"/>
                     <atom elementType="Ni"
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                           x3="4.20312"
                           xFract="0.4980"
                           y3="2.1356"
                           yFract="0.25303318"
                           z3="8.44478"
                           zFract="0.38005311"/>
                     <atom elementType="Ni"
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                           x3="6.35918"
                           xFract="0.75345735"
                           y3="6.2954"
                           yFract="0.74590047"
                           z3="6.26793"
                           zFract="0.28208506"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09676"
                           xFract="0.24843128"
                           y3="2.11056"
                           yFract="0.25006635"
                           z3="6.35272"
                           zFract="0.28590099"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09454"
                           xFract="0.24816825"
                           y3="4.20275"
                           yFract="0.49795616"
                           z3="8.44371"
                           zFract="0.38000495"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08483"
                           xFract="0.24701777"
                           y3="0.05198"
                           yFract="0.00615877"
                           z3="8.41894"
                           zFract="0.37889019"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00804"
                           xFract="0.00095261"
                           y3="4.19018"
                           yFract="0.49646682"
                           z3="6.38087"
                           zFract="0.28716787"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18605"
                           xFract="0.49597749"
                           y3="2.09682"
                           yFract="0.24843839"
                           z3="4.21637"
                           zFract="0.18975563"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21412"
                           xFract="0.49930332"
                           y3="4.20226"
                           yFract="0.4978981"
                           z3="6.3827"
                           zFract="0.28725023"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08091"
                           xFract="0.24655332"
                           y3="6.33985"
                           yFract="0.75116706"
                           z3="6.37503"
                           zFract="0.28690504"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10829"
                           xFract="0.24979739"
                           y3="-0.00116"
                           yFract="-0.00013744"
                           z3="4.24918"
                           zFract="0.19123222"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03222"
                           xFract="0.00381754"
                           y3="2.09119"
                           yFract="0.24777133"
                           z3="4.23614"
                           zFract="0.19064536"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1767"
                           xFract="0.49486967"
                           y3="6.33094"
                           yFract="0.75011137"
                           z3="4.21846"
                           zFract="0.18984968"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00142"
                           xFract="-0.00016825"
                           y3="0.04056"
                           yFract="0.00480569"
                           z3="6.40412"
                           zFract="0.28821422"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02197"
                           xFract="0.00260308"
                           y3="2.14768"
                           yFract="0.25446445"
                           z3="8.61604"
                           zFract="0.38776058"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10999"
                           xFract="0.24999882"
                           y3="4.22343"
                           yFract="0.5004064"
                           z3="4.21287"
                           zFract="0.18959811"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31753"
                           xFract="0.74852251"
                           y3="4.2046"
                           yFract="0.49817536"
                           z3="4.22241"
                           zFract="0.19002745"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.38243"
                           xFract="0.75621209"
                           y3="2.06742"
                           yFract="0.24495498"
                           z3="6.38362"
                           zFract="0.28729163"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.04504"
                           xFract="0.00533649"
                           y3="6.34034"
                           yFract="0.75122512"
                           z3="4.21935"
                           zFract="0.18988974"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35595"
                           xFract="0.75307464"
                           y3="0.06907"
                           yFract="0.00818365"
                           z3="8.50555"
                           zFract="0.38278803"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.15151"
                           xFract="0.49188507"
                           y3="6.30603"
                           yFract="0.74715995"
                           z3="8.46162"
                           zFract="0.38081098"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32156"
                           xFract="0.7490"
                           y3="-0.00415"
                           yFract="-0.00049171"
                           z3="4.2307"
                           zFract="0.19040054"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.02651"
                           xFract="0.003141"
                           y3="2.16631"
                           yFract="0.2566718"
                           z3="6.2755"
                           zFract="0.28242574"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.17468"
                           xFract="0.25766351"
                           y3="0.00796"
                           yFract="0.00094313"
                           z3="6.38178"
                           zFract="0.28720882"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00019905"
                           y3="0.00753"
                           yFract="0.00089218"
                           z3="4.29964"
                           zFract="0.19350315"/>
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                           xFract="-0.00055569"
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         <module dictRef="cc:finalization" id="finalization">
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                            dictRef="cc:freeEnergy"
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                            units="nonsi:electronvolt">-426.31071962</array>
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                            units="nonsi:electronvolt">-426.29862064</array>
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               </bondArray>
               <formula concise="HCu10Mg10Ni10O40Zn10">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
