<?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="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a5"
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                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a8"
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                        y3="2.1100"
                        yFract="0.2500"
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        y3="6.3300"
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                        zFract="0.09495"/>
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
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                        id="a14"
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                        xFract="0.5000"
                        y3="2.1100"
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                        xFract="0.2500"
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                        z3="6.32958876"
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                        xFract="0.7500"
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
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                        xFract="0.7500"
                        y3="2.1100"
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                        y3="6.3300"
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                        y3="0.0000"
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                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.09495"/>
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                        y3="4.2200"
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                  <bond atomRefs2="a40 a70" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.2500"
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                           y3="0.0000"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.5000"
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                           z3="8.4396"
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                           x3="0.0000"
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                           yFract="0.7500"
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                           y3="0.0000"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
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                           x3="2.1100"
                           xFract="0.2500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
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                           z3="6.32959"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.37981998"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
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                           id="a25"
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                           xFract="0.7500"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           yFract="0.7500"
                           z3="4.2198"
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                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.21762"
                           xFract="0.49971801"
                           y3="4.20819"
                           yFract="0.49860071"
                           z3="9.44144"
                           zFract="0.42490729"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00168"
                           xFract="0.00019905"
                           y3="2.10468"
                           yFract="0.24936967"
                           z3="4.21426"
                           zFract="0.18966067"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3288"
                           xFract="0.74985782"
                           y3="0.00131"
                           yFract="0.00015521"
                           z3="4.20772"
                           zFract="0.18936634"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33289"
                           xFract="0.75034242"
                           y3="2.10988"
                           yFract="0.24998578"
                           z3="6.3305"
                           zFract="0.28490099"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.39855"
                           xFract="0.75812204"
                           y3="4.21015"
                           yFract="0.49883294"
                           z3="8.41875"
                           zFract="0.37888164"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0038"
                           xFract="0.00045024"
                           y3="2.11859"
                           yFract="0.25101777"
                           z3="8.44596"
                           zFract="0.38010621"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2163"
                           xFract="0.49956161"
                           y3="2.05547"
                           yFract="0.2435391"
                           z3="8.4101"
                           zFract="0.37849235"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0058"
                           xFract="0.0006872"
                           y3="6.33453"
                           yFract="0.75053673"
                           z3="4.21572"
                           zFract="0.18972637"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11162"
                           xFract="0.25019194"
                           y3="-0.00057"
                           yFract="-0.00006754"
                           z3="4.21056"
                           zFract="0.18949415"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00548"
                           xFract="0.00064929"
                           y3="6.3222"
                           yFract="0.74907583"
                           z3="8.43321"
                           zFract="0.3795324"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09987"
                           xFract="0.24879976"
                           y3="2.1204"
                           yFract="0.25123223"
                           z3="6.3376"
                           zFract="0.28522052"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22155"
                           xFract="0.50018365"
                           y3="2.11102"
                           yFract="0.25012085"
                           z3="4.20418"
                           zFract="0.18920702"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3442"
                           xFract="0.75168246"
                           y3="0.01182"
                           yFract="0.00140047"
                           z3="8.42531"
                           zFract="0.37917687"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10258"
                           xFract="0.24912085"
                           y3="6.31971"
                           yFract="0.74878081"
                           z3="6.32656"
                           zFract="0.28472367"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22444"
                           xFract="0.50052607"
                           y3="0.00336"
                           yFract="0.0003981"
                           z3="6.3238"
                           zFract="0.28459946"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21358"
                           xFract="0.49923934"
                           y3="6.37173"
                           yFract="0.75494431"
                           z3="8.40261"
                           zFract="0.37815527"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05038"
                           xFract="0.24293602"
                           y3="4.21508"
                           yFract="0.49941706"
                           z3="8.46368"
                           zFract="0.38090369"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21412"
                           xFract="0.49930332"
                           y3="4.21436"
                           yFract="0.49933175"
                           z3="6.29108"
                           zFract="0.28312691"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10099"
                           xFract="0.24893246"
                           y3="0.00633"
                           yFract="0.00075"
                           z3="8.45147"
                           zFract="0.38035419"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21622"
                           xFract="0.49955213"
                           y3="6.32749"
                           yFract="0.74970261"
                           z3="4.21218"
                           zFract="0.18956706"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00176"
                           xFract="-0.00020853"
                           y3="0.0064"
                           yFract="0.00075829"
                           z3="6.3325"
                           zFract="0.284991"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32366"
                           xFract="0.74924882"
                           y3="4.21794"
                           yFract="0.49975592"
                           z3="4.21215"
                           zFract="0.18956571"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00725"
                           xFract="0.000859"
                           y3="4.21332"
                           yFract="0.49920853"
                           z3="6.34621"
                           zFract="0.28560801"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11631"
                           xFract="0.25074763"
                           y3="4.22014"
                           yFract="0.50001659"
                           z3="4.21574"
                           zFract="0.18972727"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33245"
                           xFract="0.75029028"
                           y3="6.33132"
                           yFract="0.7501564"
                           z3="6.32914"
                           zFract="0.28483978"/>
                     <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="-0.00799"
                           xFract="-0.00094668"
                           y3="2.11315"
                           yFract="0.25037322"
                           z3="6.31574"
                           zFract="0.28423672"/>
                     <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="2.13365"
                           xFract="0.25280213"
                           y3="-0.0006"
                           yFract="-0.00007109"
                           z3="6.31218"
                           zFract="0.28407651"/>
                     <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="0.00136"
                           xFract="0.00016114"
                           y3="-0.01073"
                           yFract="-0.00127133"
                           z3="4.20414"
                           zFract="0.18920522"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00754"
                           xFract="-0.00089336"
                           y3="0.00743"
                           yFract="0.00088033"
                           z3="8.46307"
                           zFract="0.38087624"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10839"
                           xFract="0.24980924"
                           y3="2.09083"
                           yFract="0.24772867"
                           z3="4.24073"
                           zFract="0.19085194"/>
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                           xFract="0.25008175"
                           y3="2.11678"
                           yFract="0.25080332"
                           z3="8.44179"
                           zFract="0.37991854"/>
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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="0.50029621"
                           y3="2.10204"
                           yFract="0.24905687"
                           z3="6.33577"
                           zFract="0.28513816"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0165"
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                           z3="6.33809"
                           zFract="0.28524257"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="2.1100"
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                           xFract="0.75054384"
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                           yFract="0.24838981"
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                           xFract="0.74995024"
                           y3="2.12886"
                           yFract="0.2522346"
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                           zFract="0.37984383"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.00139573"
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                           yFract="0.74970261"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25130924"
                           y3="4.22047"
                           yFract="0.50005569"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00295379"
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                           xFract="0.2500"
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                           xFract="0.24765166"
                           y3="6.35047"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.5">
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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="0.49954028"
                           y3="4.20249"
                           yFract="0.49792536"
                           z3="9.47594"
                           zFract="0.42645995"/>
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                           yFract="0.24914692"
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                           y3="0.00192"
                           yFract="0.00022749"
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                           xFract="0.75033057"
                           y3="2.10997"
                           yFract="0.24999645"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.20679"
                           yFract="0.49843483"
                           z3="8.41119"
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                           y3="2.12128"
                           yFract="0.25133649"
                           z3="8.44658"
                           zFract="0.38013411"/>
                     <atom elementType="Ni"
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                           xFract="0.49943365"
                           y3="2.03586"
                           yFract="0.24121564"
                           z3="8.39846"
                           zFract="0.3779685"/>
                     <atom elementType="Ni"
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                           xFract="0.00096209"
                           y3="6.33613"
                           yFract="0.7507263"
                           z3="4.21398"
                           zFract="0.18964806"/>
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                           x3="2.11249"
                           xFract="0.25029502"
                           y3="-0.00072"
                           yFract="-0.00008531"
                           z3="4.20691"
                           zFract="0.18932988"/>
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                           xFract="0.00089573"
                           y3="6.31967"
                           yFract="0.74877607"
                           z3="8.43125"
                           zFract="0.37944419"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0967"
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                           y3="2.1242"
                           yFract="0.25168246"
                           z3="6.34038"
                           zFract="0.28534563"/>
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                           xFract="0.50024171"
                           y3="2.11082"
                           yFract="0.25009716"
                           z3="4.19803"
                           zFract="0.18893024"/>
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                           xFract="0.75237678"
                           y3="0.01615"
                           yFract="0.00191351"
                           z3="8.4200"
                           zFract="0.37893789"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10004"
                           xFract="0.24881991"
                           y3="6.31597"
                           yFract="0.74833768"
                           z3="6.32567"
                           zFract="0.28468362"/>
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                           xFract="0.50068365"
                           y3="0.0047"
                           yFract="0.00055687"
                           z3="6.32095"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49896801"
                           y3="6.38603"
                           yFract="0.75663863"
                           z3="8.38901"
                           zFract="0.3775432"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.02872"
                           xFract="0.24036967"
                           y3="4.21356"
                           yFract="0.49923697"
                           z3="8.47336"
                           zFract="0.38133933"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.21183"
                           xFract="0.49903199"
                           y3="4.21214"
                           yFract="0.49906872"
                           z3="6.27775"
                           zFract="0.282527"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2484763"
                           y3="0.00832"
                           yFract="0.00098578"
                           z3="8.45573"
                           zFract="0.3805459"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21459"
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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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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="4.21349"
                           xFract="0.49922867"
                           y3="4.19256"
                           yFract="0.49674882"
                           z3="9.53602"
                           zFract="0.42916382"/>
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                           xFract="0.00050829"
                           y3="2.09954"
                           yFract="0.24876066"
                           z3="4.20925"
                           zFract="0.18943519"/>
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                           x3="6.32713"
                           xFract="0.74965995"
                           y3="0.00299"
                           yFract="0.00035427"
                           z3="4.19444"
                           zFract="0.18876868"/>
                     <atom elementType="Ni"
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                           x3="6.33261"
                           xFract="0.75030924"
                           y3="2.11013"
                           yFract="0.2500154"
                           z3="6.33179"
                           zFract="0.28495905"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.46432"
                           xFract="0.76591469"
                           y3="4.20093"
                           yFract="0.49774052"
                           z3="8.39803"
                           zFract="0.37794914"/>
                     <atom elementType="Ni"
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                           x3="0.00693"
                           xFract="0.00082109"
                           y3="2.12596"
                           yFract="0.251891"
                           z3="8.44767"
                           zFract="0.38018317"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21333"
                           xFract="0.49920972"
                           y3="2.0017"
                           yFract="0.23716825"
                           z3="8.37818"
                           zFract="0.37705581"/>
                     <atom elementType="Ni"
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                           x3="0.01216"
                           xFract="0.00144076"
                           y3="6.3389"
                           yFract="0.7510545"
                           z3="4.21097"
                           zFract="0.1895126"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1140"
                           xFract="0.25047393"
                           y3="-0.00098"
                           yFract="-0.00011611"
                           z3="4.20055"
                           zFract="0.18904365"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0112"
                           xFract="0.00132701"
                           y3="6.31526"
                           yFract="0.74825355"
                           z3="8.42783"
                           zFract="0.37929028"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09119"
                           xFract="0.24777133"
                           y3="2.13082"
                           yFract="0.25246682"
                           z3="6.34524"
                           zFract="0.28556436"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22288"
                           xFract="0.50034123"
                           y3="2.11046"
                           yFract="0.2500545"
                           z3="4.18732"
                           zFract="0.18844824"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36028"
                           xFract="0.75358768"
                           y3="0.0237"
                           yFract="0.00280806"
                           z3="8.41075"
                           zFract="0.3785216"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09562"
                           xFract="0.24829621"
                           y3="6.30944"
                           yFract="0.74756398"
                           z3="6.32411"
                           zFract="0.28461341"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22808"
                           xFract="0.50095735"
                           y3="0.00704"
                           yFract="0.00083412"
                           z3="6.31598"
                           zFract="0.28424752"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2073"
                           xFract="0.49849526"
                           y3="6.41092"
                           yFract="0.75958768"
                           z3="8.36533"
                           zFract="0.3764775"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99098"
                           xFract="0.2358981"
                           y3="4.21091"
                           yFract="0.49892299"
                           z3="8.49022"
                           zFract="0.38209811"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20784"
                           xFract="0.49855924"
                           y3="4.20829"
                           yFract="0.49861256"
                           z3="6.25453"
                           zFract="0.281482"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09044"
                           xFract="0.24768246"
                           y3="0.01177"
                           yFract="0.00139455"
                           z3="8.46314"
                           zFract="0.38087939"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21175"
                           xFract="0.49902251"
                           y3="6.32631"
                           yFract="0.7495628"
                           z3="4.20455"
                           zFract="0.18922367"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a37"
                           x3="-0.00264"
                           xFract="-0.0003128"
                           y3="0.01199"
                           yFract="0.00142062"
                           z3="6.33487"
                           zFract="0.28509766"/>
                     <atom elementType="Zn"
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                           x3="6.31815"
                           xFract="0.74859597"
                           y3="4.21549"
                           yFract="0.49946564"
                           z3="4.20388"
                           zFract="0.18919352"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0153"
                           xFract="0.0018128"
                           y3="4.20766"
                           yFract="0.49853791"
                           z3="6.3612"
                           zFract="0.28628263"/>
                     <atom elementType="Zn"
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                           x3="2.12181"
                           xFract="0.25139929"
                           y3="4.22003"
                           yFract="0.50000355"
                           z3="4.20902"
                           zFract="0.18942484"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33423"
                           xFract="0.75050118"
                           y3="6.33242"
                           yFract="0.75028673"
                           z3="6.3302"
                           zFract="0.28488749"/>
                     <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="-0.01493"
                           xFract="-0.00176896"
                           y3="2.11551"
                           yFract="0.25065284"
                           z3="6.30322"
                           zFract="0.28367327"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.15577"
                           xFract="0.25542299"
                           y3="-0.00043"
                           yFract="-0.00005095"
                           z3="6.29684"
                           zFract="0.28338614"/>
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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="0.0002654"
                           y3="-0.02092"
                           yFract="-0.00247867"
                           z3="4.18919"
                           zFract="0.1885324"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a35 a66" order="S"/>
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                     <bond atomRefs2="a36 a46" order="S"/>
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                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="4.21337"
                           xFract="0.49921445"
                           y3="4.18789"
                           yFract="0.4961955"
                           z3="9.56434"
                           zFract="0.43043834"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00652"
                           xFract="0.00077251"
                           y3="2.1002"
                           yFract="0.24883886"
                           z3="4.20974"
                           zFract="0.18945725"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32602"
                           xFract="0.74952844"
                           y3="0.00424"
                           yFract="0.00050237"
                           z3="4.19255"
                           zFract="0.18868362"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32531"
                           xFract="0.74944431"
                           y3="2.11131"
                           yFract="0.25015521"
                           z3="6.33234"
                           zFract="0.2849838"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.43944"
                           xFract="0.76296682"
                           y3="4.20405"
                           yFract="0.49811019"
                           z3="8.4043"
                           zFract="0.37823132"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00403"
                           xFract="0.00047749"
                           y3="2.12051"
                           yFract="0.25124526"
                           z3="8.44205"
                           zFract="0.37993024"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21607"
                           xFract="0.49953436"
                           y3="2.01027"
                           yFract="0.23818365"
                           z3="8.37359"
                           zFract="0.37684923"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01313"
                           xFract="0.00155569"
                           y3="6.33808"
                           yFract="0.75095735"
                           z3="4.20936"
                           zFract="0.18944014"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11618"
                           xFract="0.25073223"
                           y3="0.00042"
                           yFract="0.00004976"
                           z3="4.20013"
                           zFract="0.18902475"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.01097"
                           xFract="0.00129976"
                           y3="6.32016"
                           yFract="0.74883412"
                           z3="8.43119"
                           zFract="0.37944149"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09493"
                           xFract="0.24821445"
                           y3="2.12975"
                           yFract="0.25234005"
                           z3="6.34411"
                           zFract="0.2855135"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22178"
                           xFract="0.5002109"
                           y3="2.10489"
                           yFract="0.24939455"
                           z3="4.18503"
                           zFract="0.18834518"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.36568"
                           xFract="0.75422749"
                           y3="0.02382"
                           yFract="0.00282227"
                           z3="8.41259"
                           zFract="0.37860441"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09769"
                           xFract="0.24854147"
                           y3="6.31074"
                           yFract="0.74771801"
                           z3="6.32675"
                           zFract="0.28473222"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22492"
                           xFract="0.50058294"
                           y3="0.00809"
                           yFract="0.00095853"
                           z3="6.31032"
                           zFract="0.2839928"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20919"
                           xFract="0.49871919"
                           y3="6.39832"
                           yFract="0.75809479"
                           z3="8.37366"
                           zFract="0.37685239"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.9944"
                           xFract="0.23630332"
                           y3="4.21351"
                           yFract="0.49923104"
                           z3="8.50014"
                           zFract="0.38254455"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20796"
                           xFract="0.49857346"
                           y3="4.20711"
                           yFract="0.49847275"
                           z3="6.25819"
                           zFract="0.28164671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08504"
                           xFract="0.24704265"
                           y3="0.00914"
                           yFract="0.00108294"
                           z3="8.4627"
                           zFract="0.38085959"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20966"
                           xFract="0.49877488"
                           y3="6.3312"
                           yFract="0.75014218"
                           z3="4.2054"
                           zFract="0.18926193"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00062"
                           xFract="0.00007346"
                           y3="0.01083"
                           yFract="0.00128318"
                           z3="6.33311"
                           zFract="0.28501845"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32223"
                           xFract="0.74907938"
                           y3="4.21421"
                           yFract="0.49931398"
                           z3="4.20339"
                           zFract="0.18917147"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01768"
                           xFract="0.00209479"
                           y3="4.20934"
                           yFract="0.49873697"
                           z3="6.35352"
                           zFract="0.28593699"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1181"
                           xFract="0.25095972"
                           y3="4.21857"
                           yFract="0.49983057"
                           z3="4.20016"
                           zFract="0.1890261"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33226"
                           xFract="0.75026777"
                           y3="6.33138"
                           yFract="0.75016351"
                           z3="6.3358"
                           zFract="0.28513951"/>
                     <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="-0.01227"
                           xFract="-0.00145379"
                           y3="2.11375"
                           yFract="0.25044431"
                           z3="6.30434"
                           zFract="0.28372367"/>
                     <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="2.14988"
                           xFract="0.25472512"
                           y3="0.00164"
                           yFract="0.00019431"
                           z3="6.3046"
                           zFract="0.28373537"/>
                     <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="0.00006398"
                           y3="-0.02092"
                           yFract="-0.00247867"
                           z3="4.19117"
                           zFract="0.18862151"/>
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                           xFract="-0.00144787"
                           y3="0.01632"
                           yFract="0.00193365"
                           z3="8.48972"
                           zFract="0.38207561"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24874171"
                           y3="2.07097"
                           yFract="0.24537559"
                           z3="4.26807"
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                           xFract="0.25015995"
                           y3="2.12159"
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                           z3="8.44412"
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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="0.50056635"
                           y3="2.1010"
                           yFract="0.24893365"
                           z3="6.34423"
                           zFract="0.2855189"/>
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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="0.74583412"
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                           yFract="0.00367654"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50026777"
                           y3="0.03574"
                           yFract="0.0042346"
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                           xFract="0.50397867"
                           y3="0.00037"
                           yFract="0.00004384"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7521327"
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                           yFract="0.24657701"
                           z3="4.25832"
                           zFract="0.19164356"/>
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                           xFract="0.75029147"
                           y3="2.14329"
                           yFract="0.25394431"
                           z3="8.44116"
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                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.21337"
                           xFract="0.49921445"
                           y3="4.17929"
                           yFract="0.49517654"
                           z3="9.61019"
                           zFract="0.4325018"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0105"
                           xFract="0.00124408"
                           y3="2.10111"
                           yFract="0.24894668"
                           z3="4.21104"
                           zFract="0.18951575"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32447"
                           xFract="0.74934479"
                           y3="0.00634"
                           yFract="0.00075118"
                           z3="4.18934"
                           zFract="0.18853915"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31249"
                           xFract="0.74792536"
                           y3="2.11328"
                           yFract="0.25038863"
                           z3="6.33339"
                           zFract="0.28503105"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.39657"
                           xFract="0.75788744"
                           y3="4.20966"
                           yFract="0.49877488"
                           z3="8.41581"
                           zFract="0.37874932"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00123"
                           xFract="-0.00014573"
                           y3="2.11115"
                           yFract="0.25013626"
                           z3="8.43123"
                           zFract="0.37944329"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22092"
                           xFract="0.500109"
                           y3="2.02497"
                           yFract="0.23992536"
                           z3="8.36534"
                           zFract="0.37647795"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01469"
                           xFract="0.00174052"
                           y3="6.33693"
                           yFract="0.75082109"
                           z3="4.20668"
                           zFract="0.18931953"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11984"
                           xFract="0.25116588"
                           y3="0.0029"
                           yFract="0.0003436"
                           z3="4.19934"
                           zFract="0.1889892"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.01038"
                           xFract="0.00122986"
                           y3="6.32879"
                           yFract="0.74985664"
                           z3="8.4373"
                           zFract="0.37971647"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10146"
                           xFract="0.24898815"
                           y3="2.12817"
                           yFract="0.25215284"
                           z3="6.34255"
                           zFract="0.28544329"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21988"
                           xFract="0.49998578"
                           y3="2.09525"
                           yFract="0.24825237"
                           z3="4.18044"
                           zFract="0.18813861"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3754"
                           xFract="0.75537915"
                           y3="0.02419"
                           yFract="0.00286611"
                           z3="8.41591"
                           zFract="0.37875383"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10114"
                           xFract="0.24895024"
                           y3="6.3128"
                           yFract="0.74796209"
                           z3="6.33148"
                           zFract="0.28494509"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21948"
                           xFract="0.49993839"
                           y3="0.00984"
                           yFract="0.00116588"
                           z3="6.30081"
                           zFract="0.28356481"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21258"
                           xFract="0.49912085"
                           y3="6.37614"
                           yFract="0.75546682"
                           z3="8.38796"
                           zFract="0.37749595"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00016"
                           xFract="0.23698578"
                           y3="4.21801"
                           yFract="0.49976422"
                           z3="8.51899"
                           zFract="0.38339289"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20767"
                           xFract="0.4985391"
                           y3="4.2051"
                           yFract="0.4982346"
                           z3="6.26406"
                           zFract="0.28191089"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07552"
                           xFract="0.24591469"
                           y3="0.0046"
                           yFract="0.00054502"
                           z3="8.46228"
                           zFract="0.38084068"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2060"
                           xFract="0.49834123"
                           y3="6.33966"
                           yFract="0.75114455"
                           z3="4.20658"
                           zFract="0.18931503"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00642"
                           xFract="0.00076066"
                           y3="0.00868"
                           yFract="0.00102844"
                           z3="6.32957"
                           zFract="0.28485914"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32908"
                           xFract="0.749891"
                           y3="4.21198"
                           yFract="0.49904976"
                           z3="4.20241"
                           zFract="0.18912736"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02205"
                           xFract="0.00261256"
                           y3="4.21235"
                           yFract="0.4990936"
                           z3="6.34063"
                           zFract="0.28535689"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11178"
                           xFract="0.2502109"
                           y3="4.21595"
                           yFract="0.49952014"
                           z3="4.18398"
                           zFract="0.18829793"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32885"
                           xFract="0.74986374"
                           y3="6.3296"
                           yFract="0.74995261"
                           z3="6.34604"
                           zFract="0.28560036"/>
                     <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="-0.00759"
                           xFract="-0.00089929"
                           y3="2.11073"
                           yFract="0.25008649"
                           z3="6.30657"
                           zFract="0.28382403"/>
                     <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="2.13955"
                           xFract="0.25350118"
                           y3="0.00534"
                           yFract="0.0006327"
                           z3="6.31878"
                           zFract="0.28437354"/>
                     <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="-0.00245"
                           xFract="-0.00029028"
                           y3="-0.02101"
                           yFract="-0.00248934"
                           z3="4.19453"
                           zFract="0.18877273"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00754"
                           xFract="-0.00089336"
                           y3="0.01903"
                           yFract="0.00225474"
                           z3="8.49435"
                           zFract="0.38228398"/>
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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="0.24772275"
                           y3="2.0700"
                           yFract="0.24526066"
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                           zFract="0.19242169"/>
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                           xFract="0.25006398"
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                           yFract="0.25110782"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           y3="2.11094"
                           yFract="0.25011137"
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                           zFract="0.28558506"/>
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                           xFract="0.7500"
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                           xFract="0.74688863"
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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.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="0.49928199"
                           y3="4.17453"
                           yFract="0.49461256"
                           z3="9.62031"
                           zFract="0.43295725"/>
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                           xFract="0.0014763"
                           y3="2.10087"
                           yFract="0.24891825"
                           z3="4.2127"
                           zFract="0.18959046"/>
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                           x3="6.32479"
                           xFract="0.7493827"
                           y3="0.00703"
                           yFract="0.00083294"
                           z3="4.18819"
                           zFract="0.1884874"/>
                     <atom elementType="Ni"
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                           x3="6.30687"
                           xFract="0.74725948"
                           y3="2.11392"
                           yFract="0.25046445"
                           z3="6.33408"
                           zFract="0.28506211"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.75590877"
                           y3="4.21244"
                           yFract="0.49910427"
                           z3="8.42214"
                           zFract="0.3790342"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00394"
                           xFract="-0.00046682"
                           y3="2.10759"
                           yFract="0.24971445"
                           z3="8.42407"
                           zFract="0.37912106"/>
                     <atom elementType="Ni"
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                           x3="4.22315"
                           xFract="0.50037322"
                           y3="2.03047"
                           yFract="0.24057701"
                           z3="8.36126"
                           zFract="0.37629433"/>
                     <atom elementType="Ni"
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                           x3="0.01501"
                           xFract="0.00177844"
                           y3="6.33721"
                           yFract="0.75085427"
                           z3="4.20584"
                           zFract="0.18928173"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12098"
                           xFract="0.25130095"
                           y3="0.00404"
                           yFract="0.00047867"
                           z3="4.19881"
                           zFract="0.18896535"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00961"
                           xFract="0.00113863"
                           y3="6.33266"
                           yFract="0.75031517"
                           z3="8.44049"
                           zFract="0.37986004"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10419"
                           xFract="0.24931161"
                           y3="2.12824"
                           yFract="0.25216114"
                           z3="6.34293"
                           zFract="0.2854604"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21916"
                           xFract="0.49990047"
                           y3="2.09137"
                           yFract="0.24779265"
                           z3="4.1770"
                           zFract="0.1879838"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38026"
                           xFract="0.75595498"
                           y3="0.02471"
                           yFract="0.00292773"
                           z3="8.41757"
                           zFract="0.37882853"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10216"
                           xFract="0.24907109"
                           y3="6.3131"
                           yFract="0.74799763"
                           z3="6.33378"
                           zFract="0.2850486"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2174"
                           xFract="0.49969194"
                           y3="0.01038"
                           yFract="0.00122986"
                           z3="6.29779"
                           zFract="0.28342889"/>
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                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21427"
                           xFract="0.49932109"
                           y3="6.36632"
                           yFract="0.75430332"
                           z3="8.39339"
                           zFract="0.37774032"/>
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00203"
                           xFract="0.23720735"
                           y3="4.21983"
                           yFract="0.49997986"
                           z3="8.53093"
                           zFract="0.38393024"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20624"
                           xFract="0.49836967"
                           y3="4.20434"
                           yFract="0.49814455"
                           z3="6.26524"
                           zFract="0.281964"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.07129"
                           xFract="0.24541351"
                           y3="0.00283"
                           yFract="0.00033531"
                           z3="8.46303"
                           zFract="0.38087444"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4981564"
                           y3="6.34305"
                           yFract="0.75154621"
                           z3="4.20627"
                           zFract="0.18930108"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.0010782"
                           y3="0.00747"
                           yFract="0.00088507"
                           z3="6.32686"
                           zFract="0.28473717"/>
                     <atom elementType="Zn"
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                           xFract="0.75014929"
                           y3="4.21108"
                           yFract="0.49894313"
                           z3="4.20169"
                           zFract="0.18909496"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
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                     <bond atomRefs2="a40 a64" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.21356"
                           xFract="0.49923697"
                           y3="4.17328"
                           yFract="0.49446445"
                           z3="9.62696"
                           zFract="0.43325653"/>
                     <atom elementType="Ni"
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                           x3="0.01218"
                           xFract="0.00144313"
                           y3="2.10036"
                           yFract="0.24885782"
                           z3="4.21336"
                           zFract="0.18962016"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32563"
                           xFract="0.74948223"
                           y3="0.00664"
                           yFract="0.00078673"
                           z3="4.18872"
                           zFract="0.18851125"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30814"
                           xFract="0.74740995"
                           y3="2.11357"
                           yFract="0.25042299"
                           z3="6.33421"
                           zFract="0.28506796"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38482"
                           xFract="0.75649526"
                           y3="4.21216"
                           yFract="0.49907109"
                           z3="8.42219"
                           zFract="0.37903645"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00367"
                           xFract="-0.00043483"
                           y3="2.10886"
                           yFract="0.24986493"
                           z3="8.42351"
                           zFract="0.37909586"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22277"
                           xFract="0.5003282"
                           y3="2.02856"
                           yFract="0.24035071"
                           z3="8.36178"
                           zFract="0.37631773"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0146"
                           xFract="0.00172986"
                           y3="6.33782"
                           yFract="0.75092654"
                           z3="4.20636"
                           zFract="0.18930513"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12033"
                           xFract="0.25122393"
                           y3="0.00384"
                           yFract="0.00045498"
                           z3="4.19882"
                           zFract="0.1889658"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00934"
                           xFract="0.00110664"
                           y3="6.33197"
                           yFract="0.75023341"
                           z3="8.44032"
                           zFract="0.37985239"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1035"
                           xFract="0.24922986"
                           y3="2.12894"
                           yFract="0.25224408"
                           z3="6.34386"
                           zFract="0.28550225"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21943"
                           xFract="0.49993246"
                           y3="2.09249"
                           yFract="0.24792536"
                           z3="4.17644"
                           zFract="0.1879586"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37978"
                           xFract="0.7558981"
                           y3="0.02496"
                           yFract="0.00295735"
                           z3="8.41747"
                           zFract="0.37882403"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10145"
                           xFract="0.24898697"
                           y3="6.31249"
                           yFract="0.74792536"
                           z3="6.33351"
                           zFract="0.28503645"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21812"
                           xFract="0.49977725"
                           y3="0.01007"
                           yFract="0.00119313"
                           z3="6.29956"
                           zFract="0.28350855"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21409"
                           xFract="0.49929976"
                           y3="6.36811"
                           yFract="0.7545154"
                           z3="8.3918"
                           zFract="0.37766877"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0010"
                           xFract="0.23708531"
                           y3="4.21927"
                           yFract="0.49991351"
                           z3="8.53192"
                           zFract="0.3839748"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20531"
                           xFract="0.49825948"
                           y3="4.20463"
                           yFract="0.49817891"
                           z3="6.26391"
                           zFract="0.28190414"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07214"
                           xFract="0.24551422"
                           y3="0.00341"
                           yFract="0.00040403"
                           z3="8.46382"
                           zFract="0.38090999"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20484"
                           xFract="0.49820379"
                           y3="6.34209"
                           yFract="0.75143246"
                           z3="4.20549"
                           zFract="0.18926598"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00866"
                           xFract="0.00102607"
                           y3="0.00746"
                           yFract="0.00088389"
                           z3="6.32642"
                           zFract="0.28471737"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32999"
                           xFract="0.74999882"
                           y3="4.21136"
                           yFract="0.4989763"
                           z3="4.20163"
                           zFract="0.18909226"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02434"
                           xFract="0.00288389"
                           y3="4.21362"
                           yFract="0.49924408"
                           z3="6.33884"
                           zFract="0.28527633"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1104"
                           xFract="0.25004739"
                           y3="4.21479"
                           yFract="0.4993827"
                           z3="4.17573"
                           zFract="0.18792664"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32797"
                           xFract="0.74975948"
                           y3="6.3291"
                           yFract="0.74989336"
                           z3="6.35126"
                           zFract="0.28583528"/>
                     <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="-0.00603"
                           xFract="-0.00071445"
                           y3="2.11006"
                           yFract="0.25000711"
                           z3="6.30847"
                           zFract="0.28390954"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13612"
                           xFract="0.25309479"
                           y3="0.00678"
                           yFract="0.00080332"
                           z3="6.32598"
                           zFract="0.28469757"/>
                     <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="-0.00341"
                           xFract="-0.00040403"
                           y3="-0.02155"
                           yFract="-0.00255332"
                           z3="4.19508"
                           zFract="0.18879748"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00543"
                           xFract="-0.00064336"
                           y3="0.02069"
                           yFract="0.00245142"
                           z3="8.49878"
                           zFract="0.38248335"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24727844"
                           y3="2.06856"
                           yFract="0.24509005"
                           z3="4.27972"
                           zFract="0.19260666"/>
                     <atom elementType="O"
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                           xFract="0.25010782"
                           y3="2.11981"
                           yFract="0.25116232"
                           z3="8.44377"
                           zFract="0.38000765"/>
                     <atom elementType="O"
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                           x3="4.2200"
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                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
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                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
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                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.21089"
                           xFract="0.49892062"
                           y3="4.15604"
                           yFract="0.4924218"
                           z3="9.69941"
                           zFract="0.4365171"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01217"
                           xFract="0.00144194"
                           y3="2.09548"
                           yFract="0.24827962"
                           z3="4.22132"
                           zFract="0.1899784"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3336"
                           xFract="0.75042654"
                           y3="0.00405"
                           yFract="0.00047986"
                           z3="4.19203"
                           zFract="0.18866022"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31252"
                           xFract="0.74792891"
                           y3="2.11126"
                           yFract="0.25014929"
                           z3="6.33621"
                           zFract="0.28515797"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.40851"
                           xFract="0.75930213"
                           y3="4.2131"
                           yFract="0.49918246"
                           z3="8.43047"
                           zFract="0.37940909"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0046"
                           xFract="-0.00054502"
                           y3="2.11583"
                           yFract="0.25069076"
                           z3="8.40951"
                           zFract="0.3784658"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22211"
                           xFract="0.50025"
                           y3="2.01821"
                           yFract="0.23912441"
                           z3="8.36136"
                           zFract="0.37629883"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01127"
                           xFract="0.00133531"
                           y3="6.34364"
                           yFract="0.75161611"
                           z3="4.21001"
                           zFract="0.1894694"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11593"
                           xFract="0.25070261"
                           y3="0.00349"
                           yFract="0.00041351"
                           z3="4.19829"
                           zFract="0.18894194"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00591"
                           xFract="0.00070024"
                           y3="6.3306"
                           yFract="0.75007109"
                           z3="8.4427"
                           zFract="0.3799595"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1007"
                           xFract="0.2488981"
                           y3="2.13532"
                           yFract="0.2530"
                           z3="6.35277"
                           zFract="0.28590324"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22098"
                           xFract="0.50011611"
                           y3="2.09769"
                           yFract="0.24854147"
                           z3="4.16709"
                           zFract="0.1875378"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38152"
                           xFract="0.75610427"
                           y3="0.02781"
                           yFract="0.00329502"
                           z3="8.41869"
                           zFract="0.37887894"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09627"
                           xFract="0.24837322"
                           y3="6.30742"
                           yFract="0.74732464"
                           z3="6.33392"
                           zFract="0.28505491"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2220"
                           xFract="0.50023697"
                           y3="0.00792"
                           yFract="0.00093839"
                           z3="6.31165"
                           zFract="0.28405266"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21456"
                           xFract="0.49935545"
                           y3="6.37195"
                           yFract="0.75497038"
                           z3="8.3842"
                           zFract="0.37732673"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99403"
                           xFract="0.23625948"
                           y3="4.21655"
                           yFract="0.49959123"
                           z3="8.5557"
                           zFract="0.385045"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.1952"
                           xFract="0.49706161"
                           y3="4.20629"
                           yFract="0.49837559"
                           z3="6.25343"
                           zFract="0.28143249"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07455"
                           xFract="0.24579976"
                           y3="0.00643"
                           yFract="0.00076185"
                           z3="8.47185"
                           zFract="0.38127138"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20648"
                           xFract="0.4983981"
                           y3="6.33768"
                           yFract="0.75090995"
                           z3="4.19802"
                           zFract="0.18892979"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00801"
                           xFract="0.00094905"
                           y3="0.00586"
                           yFract="0.00069431"
                           z3="6.31914"
                           zFract="0.28438974"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3213"
                           xFract="0.74896919"
                           y3="4.21274"
                           yFract="0.49913981"
                           z3="4.20012"
                           zFract="0.1890243"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02678"
                           xFract="0.00317299"
                           y3="4.21385"
                           yFract="0.49927133"
                           z3="6.35474"
                           zFract="0.2859919"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11559"
                           xFract="0.25066232"
                           y3="4.2144"
                           yFract="0.49933649"
                           z3="4.1688"
                           zFract="0.18761476"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33049"
                           xFract="0.75005806"
                           y3="6.33005"
                           yFract="0.75000592"
                           z3="6.35599"
                           zFract="0.28604815"/>
                     <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="-0.00762"
                           xFract="-0.00090284"
                           y3="2.11297"
                           yFract="0.2503519"
                           z3="6.31272"
                           zFract="0.28410081"/>
                     <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="2.14007"
                           xFract="0.2535628"
                           y3="0.00624"
                           yFract="0.00073934"
                           z3="6.33182"
                           zFract="0.2849604"/>
                     <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"
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                           xFract="-0.00025"
                           y3="-0.02392"
                           yFract="-0.00283412"
                           z3="4.19114"
                           zFract="0.18862016"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00468"
                           xFract="-0.0005545"
                           y3="0.02318"
                           yFract="0.00274645"
                           z3="8.51023"
                           zFract="0.38299865"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24720024"
                           y3="2.06395"
                           yFract="0.24454384"
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                           xFract="0.25048815"
                           y3="2.12639"
                           yFract="0.25194194"
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.49976777"
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                           yFract="0.25146919"
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                           zFract="0.28527273"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74730332"
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                           yFract="0.00382109"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00507583"
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                           xFract="0.50467536"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75485782"
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                           yFract="0.24561848"
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                           xFract="0.75120024"
                           y3="2.13932"
                           yFract="0.25347393"
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                           zFract="0.37988839"/>
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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="0.00191114"
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                           yFract="0.7496481"
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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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                           x3="2.15426"
                           xFract="0.25524408"
                           y3="4.2189"
                           yFract="0.49986967"
                           z3="6.24152"
                           zFract="0.28089649"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.17">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.7465237"
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                           z3="0.0000"
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                           yFract="0.49916114"
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                           yFract="0.0000"
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                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.2089"
                           xFract="0.49868483"
                           y3="4.14317"
                           yFract="0.49089692"
                           z3="9.75351"
                           zFract="0.43895185"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01217"
                           xFract="0.00144194"
                           y3="2.09184"
                           yFract="0.24784834"
                           z3="4.22727"
                           zFract="0.19024617"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33955"
                           xFract="0.75113152"
                           y3="0.00211"
                           yFract="0.00025"
                           z3="4.1945"
                           zFract="0.18877138"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3158"
                           xFract="0.74831754"
                           y3="2.10953"
                           yFract="0.24994431"
                           z3="6.33771"
                           zFract="0.28522547"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.4262"
                           xFract="0.7613981"
                           y3="4.2138"
                           yFract="0.4992654"
                           z3="8.43666"
                           zFract="0.37968767"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0053"
                           xFract="-0.00062796"
                           y3="2.12104"
                           yFract="0.25130806"
                           z3="8.39905"
                           zFract="0.37799505"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22162"
                           xFract="0.50019194"
                           y3="2.01048"
                           yFract="0.23820853"
                           z3="8.36105"
                           zFract="0.37628488"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00878"
                           xFract="0.00104028"
                           y3="6.34798"
                           yFract="0.75213033"
                           z3="4.21274"
                           zFract="0.18959226"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11265"
                           xFract="0.25031398"
                           y3="0.00323"
                           yFract="0.0003827"
                           z3="4.19788"
                           zFract="0.18892349"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00336"
                           xFract="0.0003981"
                           y3="6.32957"
                           yFract="0.74994905"
                           z3="8.44448"
                           zFract="0.3800396"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.0986"
                           xFract="0.24864929"
                           y3="2.14008"
                           yFract="0.25356398"
                           z3="6.35943"
                           zFract="0.28620297"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22213"
                           xFract="0.50025237"
                           y3="2.10157"
                           yFract="0.24900118"
                           z3="4.16012"
                           zFract="0.18722412"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38283"
                           xFract="0.75625948"
                           y3="0.02994"
                           yFract="0.00354739"
                           z3="8.4196"
                           zFract="0.37891989"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0924"
                           xFract="0.24791469"
                           y3="6.30363"
                           yFract="0.74687559"
                           z3="6.33422"
                           zFract="0.28506841"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22489"
                           xFract="0.50057938"
                           y3="0.00632"
                           yFract="0.00074882"
                           z3="6.32069"
                           zFract="0.2844595"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21492"
                           xFract="0.4993981"
                           y3="6.37482"
                           yFract="0.75531043"
                           z3="8.37853"
                           zFract="0.37707156"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98883"
                           xFract="0.23564336"
                           y3="4.21451"
                           yFract="0.49934953"
                           z3="8.57346"
                           zFract="0.38584428"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18764"
                           xFract="0.49616588"
                           y3="4.20754"
                           yFract="0.4985237"
                           z3="6.2456"
                           zFract="0.28108011"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07635"
                           xFract="0.24601303"
                           y3="0.00868"
                           yFract="0.00102844"
                           z3="8.47784"
                           zFract="0.38154095"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20771"
                           xFract="0.49854384"
                           y3="6.33439"
                           yFract="0.75052014"
                           z3="4.19244"
                           zFract="0.18867867"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00753"
                           xFract="0.00089218"
                           y3="0.00466"
                           yFract="0.00055213"
                           z3="6.3137"
                           zFract="0.28414491"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31481"
                           xFract="0.74820024"
                           y3="4.21378"
                           yFract="0.49926303"
                           z3="4.1990"
                           zFract="0.1889739"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02861"
                           xFract="0.00338981"
                           y3="4.21403"
                           yFract="0.49929265"
                           z3="6.3666"
                           zFract="0.28652565"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11947"
                           xFract="0.25112204"
                           y3="4.21411"
                           yFract="0.49930213"
                           z3="4.16363"
                           zFract="0.18738209"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33238"
                           xFract="0.75028199"
                           y3="6.33077"
                           yFract="0.75009123"
                           z3="6.35951"
                           zFract="0.28620657"/>
                     <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="-0.00881"
                           xFract="-0.00104384"
                           y3="2.11515"
                           yFract="0.25061019"
                           z3="6.31589"
                           zFract="0.28424347"/>
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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="2.14302"
                           xFract="0.25391232"
                           y3="0.00584"
                           yFract="0.00069194"
                           z3="6.33618"
                           zFract="0.28515662"/>
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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="-0.00114"
                           xFract="-0.00013507"
                           y3="-0.02569"
                           yFract="-0.00304384"
                           z3="4.18819"
                           zFract="0.1884874"/>
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                           xFract="-0.00048815"
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                           yFract="0.00296564"
                           z3="8.51878"
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                           z3="0.0000"
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                           yFract="0.74846209"
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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.19">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.49870972"
                           y3="4.13502"
                           yFract="0.48993128"
                           z3="9.79953"
                           zFract="0.44102295"/>
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                           xFract="0.00144668"
                           y3="2.09407"
                           yFract="0.24811256"
                           z3="4.22834"
                           zFract="0.19029433"/>
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                           xFract="0.75091351"
                           y3="0.00223"
                           yFract="0.00026422"
                           z3="4.19595"
                           zFract="0.18883663"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31463"
                           xFract="0.74817891"
                           y3="2.11197"
                           yFract="0.25023341"
                           z3="6.34079"
                           zFract="0.28536409"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.41748"
                           xFract="0.76036493"
                           y3="4.21298"
                           yFract="0.49916825"
                           z3="8.44441"
                           zFract="0.38003645"/>
                     <atom elementType="Ni"
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                           x3="-0.0057"
                           xFract="-0.00067536"
                           y3="2.11974"
                           yFract="0.25115403"
                           z3="8.39973"
                           zFract="0.37802565"/>
                     <atom elementType="Ni"
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                           x3="4.22256"
                           xFract="0.50030332"
                           y3="2.01232"
                           yFract="0.23842654"
                           z3="8.3626"
                           zFract="0.37635464"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0087"
                           xFract="0.00103081"
                           y3="6.34494"
                           yFract="0.75177014"
                           z3="4.21329"
                           zFract="0.18961701"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11534"
                           xFract="0.2506327"
                           y3="0.00379"
                           yFract="0.00044905"
                           z3="4.20045"
                           zFract="0.18903915"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00483"
                           xFract="0.00057227"
                           y3="6.33193"
                           yFract="0.75022867"
                           z3="8.44504"
                           zFract="0.38006481"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09993"
                           xFract="0.24880687"
                           y3="2.1412"
                           yFract="0.25369668"
                           z3="6.35988"
                           zFract="0.28622322"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22279"
                           xFract="0.50033057"
                           y3="2.0992"
                           yFract="0.24872038"
                           z3="4.1615"
                           zFract="0.18728623"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38436"
                           xFract="0.75644076"
                           y3="0.0311"
                           yFract="0.00368483"
                           z3="8.42237"
                           zFract="0.37904455"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09217"
                           xFract="0.24788744"
                           y3="6.30335"
                           yFract="0.74684242"
                           z3="6.33514"
                           zFract="0.28510981"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22461"
                           xFract="0.50054621"
                           y3="0.00678"
                           yFract="0.00080332"
                           z3="6.32174"
                           zFract="0.28450675"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21443"
                           xFract="0.49934005"
                           y3="6.36919"
                           yFract="0.75464336"
                           z3="8.38425"
                           zFract="0.37732898"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98793"
                           xFract="0.23553673"
                           y3="4.21464"
                           yFract="0.49936493"
                           z3="8.58413"
                           zFract="0.38632448"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18723"
                           xFract="0.4961173"
                           y3="4.20799"
                           yFract="0.49857701"
                           z3="6.24962"
                           zFract="0.28126103"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.07628"
                           xFract="0.24600474"
                           y3="0.00886"
                           yFract="0.00104976"
                           z3="8.48102"
                           zFract="0.38168407"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="4.20821"
                           xFract="0.49860308"
                           y3="6.33641"
                           yFract="0.75075948"
                           z3="4.19246"
                           zFract="0.18867957"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00921"
                           xFract="0.00109123"
                           y3="0.00386"
                           yFract="0.00045735"
                           z3="6.31503"
                           zFract="0.28420477"/>
                     <atom elementType="Zn"
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                           xFract="0.74832227"
                           y3="4.21369"
                           yFract="0.49925237"
                           z3="4.20124"
                           zFract="0.18907471"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02936"
                           xFract="0.00347867"
                           y3="4.21533"
                           yFract="0.49944668"
                           z3="6.36752"
                           zFract="0.28656706"/>
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                           x3="2.11784"
                           xFract="0.25092891"
                           y3="4.21393"
                           yFract="0.49928081"
                           z3="4.16432"
                           zFract="0.18741314"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33296"
                           xFract="0.75035071"
                           y3="6.32904"
                           yFract="0.74988626"
                           z3="6.36054"
                           zFract="0.28625293"/>
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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="-0.00836"
                           xFract="-0.00099052"
                           y3="2.11708"
                           yFract="0.25083886"
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                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
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                     <bond atomRefs2="a40 a70" order="S"/>
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                     <bond atomRefs2="a41 a75" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.20984"
                           xFract="0.49879621"
                           y3="4.12553"
                           yFract="0.48880687"
                           z3="9.85308"
                           zFract="0.44343294"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01227"
                           xFract="0.00145379"
                           y3="2.09698"
                           yFract="0.24845735"
                           z3="4.22953"
                           zFract="0.19034788"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33524"
                           xFract="0.75062085"
                           y3="0.00247"
                           yFract="0.00029265"
                           z3="4.19777"
                           zFract="0.18891854"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31304"
                           xFract="0.74799052"
                           y3="2.11513"
                           yFract="0.25060782"
                           z3="6.34472"
                           zFract="0.28554095"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.40588"
                           xFract="0.75899052"
                           y3="4.21199"
                           yFract="0.49905095"
                           z3="8.45434"
                           zFract="0.38048335"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00619"
                           xFract="-0.00073341"
                           y3="2.11801"
                           yFract="0.25094905"
                           z3="8.4010"
                           zFract="0.37808281"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22375"
                           xFract="0.50044431"
                           y3="2.01496"
                           yFract="0.23873934"
                           z3="8.36476"
                           zFract="0.37645185"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00871"
                           xFract="0.00103199"
                           y3="6.34103"
                           yFract="0.75130687"
                           z3="4.21388"
                           zFract="0.18964356"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11884"
                           xFract="0.25104739"
                           y3="0.0045"
                           yFract="0.00053318"
                           z3="4.20372"
                           zFract="0.18918632"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00676"
                           xFract="0.00080095"
                           y3="6.33493"
                           yFract="0.75058412"
                           z3="8.4457"
                           zFract="0.38009451"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10169"
                           xFract="0.2490154"
                           y3="2.14254"
                           yFract="0.25385545"
                           z3="6.36028"
                           zFract="0.28624122"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22362"
                           xFract="0.50042891"
                           y3="2.09611"
                           yFract="0.24835427"
                           z3="4.16353"
                           zFract="0.18737759"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3862"
                           xFract="0.75665877"
                           y3="0.03245"
                           yFract="0.00384479"
                           z3="8.42588"
                           zFract="0.37920252"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09209"
                           xFract="0.24787796"
                           y3="6.30307"
                           yFract="0.74680924"
                           z3="6.33637"
                           zFract="0.28516517"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22421"
                           xFract="0.50049882"
                           y3="0.00731"
                           yFract="0.00086611"
                           z3="6.32299"
                           zFract="0.28456301"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21379"
                           xFract="0.49926422"
                           y3="6.36181"
                           yFract="0.75376896"
                           z3="8.39204"
                           zFract="0.37767957"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98703"
                           xFract="0.23543009"
                           y3="4.21488"
                           yFract="0.49939336"
                           z3="8.59749"
                           zFract="0.38692574"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18678"
                           xFract="0.49606398"
                           y3="4.20859"
                           yFract="0.4986481"
                           z3="6.25522"
                           zFract="0.28151305"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07622"
                           xFract="0.24599763"
                           y3="0.00904"
                           yFract="0.00107109"
                           z3="8.48493"
                           zFract="0.38186004"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20879"
                           xFract="0.4986718"
                           y3="6.33905"
                           yFract="0.75107227"
                           z3="4.19275"
                           zFract="0.18869262"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01137"
                           xFract="0.00134716"
                           y3="0.00292"
                           yFract="0.00034597"
                           z3="6.31689"
                           zFract="0.28428848"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31725"
                           xFract="0.74848934"
                           y3="4.21351"
                           yFract="0.49923104"
                           z3="4.20417"
                           zFract="0.18920657"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03029"
                           xFract="0.00358886"
                           y3="4.21698"
                           yFract="0.49964218"
                           z3="6.36843"
                           zFract="0.28660801"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1157"
                           xFract="0.25067536"
                           y3="4.21372"
                           yFract="0.49925592"
                           z3="4.16537"
                           zFract="0.1874604"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3336"
                           xFract="0.75042654"
                           y3="6.3268"
                           yFract="0.74962085"
                           z3="6.36186"
                           zFract="0.28631233"/>
                     <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="-0.00774"
                           xFract="-0.00091706"
                           y3="2.11944"
                           yFract="0.25111848"
                           z3="6.31762"
                           zFract="0.28432133"/>
                     <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="2.14356"
                           xFract="0.2539763"
                           y3="0.00462"
                           yFract="0.00054739"
                           z3="6.33963"
                           zFract="0.28531188"/>
                     <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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                           x3="0.00148"
                           xFract="0.00017536"
                           y3="-0.02926"
                           yFract="-0.00346682"
                           z3="4.18537"
                           zFract="0.18836049"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00018009"
                           y3="0.02952"
                           yFract="0.00349763"
                           z3="8.52427"
                           zFract="0.38363051"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24687678"
                           y3="2.05925"
                           yFract="0.24398697"
                           z3="4.28777"
                           zFract="0.19296895"/>
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                           x3="2.11777"
                           xFract="0.25092062"
                           y3="2.14306"
                           yFract="0.25391706"
                           z3="8.44676"
                           zFract="0.38014221"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.21407"
                           xFract="0.49929739"
                           y3="2.12885"
                           yFract="0.25223341"
                           z3="6.33929"
                           zFract="0.28529658"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74754976"
                           y3="0.03695"
                           yFract="0.00437796"
                           z3="6.36941"
                           zFract="0.28665212"/>
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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="0.50107583"
                           y3="0.04897"
                           yFract="0.00580213"
                           z3="4.28154"
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                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" 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="4.21469"
                           xFract="0.49937085"
                           y3="4.10871"
                           yFract="0.48681398"
                           z3="9.94847"
                           zFract="0.44772592"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01235"
                           xFract="0.00146327"
                           y3="2.10446"
                           yFract="0.2493436"
                           z3="4.23123"
                           zFract="0.19042439"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32842"
                           xFract="0.7498128"
                           y3="0.00358"
                           yFract="0.00042417"
                           z3="4.20201"
                           zFract="0.18910936"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30864"
                           xFract="0.74746919"
                           y3="2.12304"
                           yFract="0.25154502"
                           z3="6.35424"
                           zFract="0.2859694"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37473"
                           xFract="0.75529976"
                           y3="4.21006"
                           yFract="0.49882227"
                           z3="8.47857"
                           zFract="0.38157381"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00719"
                           xFract="-0.0008519"
                           y3="2.11336"
                           yFract="0.2503981"
                           z3="8.40677"
                           zFract="0.37834248"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22655"
                           xFract="0.50077607"
                           y3="2.02329"
                           yFract="0.2397263"
                           z3="8.37106"
                           zFract="0.37673537"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00948"
                           xFract="0.00112322"
                           y3="6.33135"
                           yFract="0.75015995"
                           z3="4.21455"
                           zFract="0.18967372"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12771"
                           xFract="0.25209834"
                           y3="0.00609"
                           yFract="0.00072156"
                           z3="4.21166"
                           zFract="0.18954365"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.01164"
                           xFract="0.00137915"
                           y3="6.3422"
                           yFract="0.7514455"
                           z3="8.44698"
                           zFract="0.38015212"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10632"
                           xFract="0.24956398"
                           y3="2.14521"
                           yFract="0.2541718"
                           z3="6.36009"
                           zFract="0.28623267"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22556"
                           xFract="0.50065877"
                           y3="2.08824"
                           yFract="0.2474218"
                           z3="4.17027"
                           zFract="0.18768092"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38992"
                           xFract="0.75709953"
                           y3="0.0348"
                           yFract="0.00412322"
                           z3="8.43432"
                           zFract="0.37958236"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09328"
                           xFract="0.24801896"
                           y3="6.30301"
                           yFract="0.74680213"
                           z3="6.33964"
                           zFract="0.28531233"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22297"
                           xFract="0.5003519"
                           y3="0.00823"
                           yFract="0.00097512"
                           z3="6.32536"
                           zFract="0.28466967"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21214"
                           xFract="0.49906872"
                           y3="6.34269"
                           yFract="0.75150355"
                           z3="8.41408"
                           zFract="0.37867147"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98648"
                           xFract="0.23536493"
                           y3="4.21593"
                           yFract="0.49951777"
                           z3="8.62809"
                           zFract="0.38830288"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18617"
                           xFract="0.49599171"
                           y3="4.21006"
                           yFract="0.49882227"
                           z3="6.27178"
                           zFract="0.28225833"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0764"
                           xFract="0.24601896"
                           y3="0.00906"
                           yFract="0.00107346"
                           z3="8.49339"
                           zFract="0.38224077"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20984"
                           xFract="0.49879621"
                           y3="6.34588"
                           yFract="0.75188152"
                           z3="4.19519"
                           zFract="0.18880243"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01657"
                           xFract="0.00196327"
                           y3="0.0011"
                           yFract="0.00013033"
                           z3="6.32236"
                           zFract="0.28453465"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32126"
                           xFract="0.74896445"
                           y3="4.21263"
                           yFract="0.49912678"
                           z3="4.21174"
                           zFract="0.18954725"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03229"
                           xFract="0.00382583"
                           y3="4.22082"
                           yFract="0.50009716"
                           z3="6.36893"
                           zFract="0.28663051"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11015"
                           xFract="0.25001777"
                           y3="4.2133"
                           yFract="0.49920616"
                           z3="4.16897"
                           zFract="0.18762241"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33446"
                           xFract="0.75052844"
                           y3="6.32118"
                           yFract="0.74895498"
                           z3="6.36501"
                           zFract="0.2864541"/>
                     <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="-0.0059"
                           xFract="-0.00069905"
                           y3="2.12444"
                           yFract="0.2517109"
                           z3="6.31933"
                           zFract="0.28439829"/>
                     <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="2.14327"
                           xFract="0.25394194"
                           y3="0.0032"
                           yFract="0.00037915"
                           z3="6.34429"
                           zFract="0.2855216"/>
                     <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="0.00486"
                           xFract="0.00057583"
                           y3="-0.03446"
                           yFract="-0.00408294"
                           z3="4.1828"
                           zFract="0.18824482"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00268"
                           xFract="0.00031754"
                           y3="0.03561"
                           yFract="0.00421919"
                           z3="8.53013"
                           zFract="0.38389424"/>
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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="0.24652251"
                           y3="2.0584"
                           yFract="0.24388626"
                           z3="4.28779"
                           zFract="0.19296985"/>
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                           xFract="0.25107109"
                           y3="2.15814"
                           yFract="0.25570379"
                           z3="8.4521"
                           zFract="0.38038254"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49924171"
                           y3="2.13018"
                           yFract="0.252391"
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                           zFract="0.28569847"/>
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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="0.74799171"
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                           yFract="0.00453673"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.75633531"
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                           yFract="0.24507701"
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                           yFract="0.25352133"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25593246"
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                           yFract="0.50070024"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00768839"
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                           xFract="0.24767536"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.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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                           xFract="0.49955924"
                           y3="4.1032"
                           yFract="0.48616114"
                           z3="9.97973"
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                           yFract="0.24963389"
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                           zFract="0.19044914"/>
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                           xFract="0.74954739"
                           y3="0.00394"
                           yFract="0.00046682"
                           z3="4.20339"
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                           xFract="0.74729739"
                           y3="2.12563"
                           yFract="0.2518519"
                           z3="6.35736"
                           zFract="0.28610981"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.20943"
                           yFract="0.49874763"
                           z3="8.48651"
                           zFract="0.38193114"/>
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                           x3="-0.00752"
                           xFract="-0.000891"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="8.40866"
                           zFract="0.37842754"/>
                     <atom elementType="Ni"
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                           xFract="0.50088507"
                           y3="2.02602"
                           yFract="0.24004976"
                           z3="8.37313"
                           zFract="0.37682853"/>
                     <atom elementType="Ni"
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                           x3="0.00973"
                           xFract="0.00115284"
                           y3="6.32817"
                           yFract="0.74978318"
                           z3="4.21478"
                           zFract="0.18968407"/>
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                           x3="2.13062"
                           xFract="0.25244313"
                           y3="0.00661"
                           yFract="0.00078318"
                           z3="4.21427"
                           zFract="0.18966112"/>
                     <atom elementType="Ni"
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                           x3="0.01325"
                           xFract="0.00156991"
                           y3="6.34458"
                           yFract="0.75172749"
                           z3="8.4474"
                           zFract="0.38017102"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.24974408"
                           y3="2.14608"
                           yFract="0.25427488"
                           z3="6.36003"
                           zFract="0.28622997"/>
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                           x3="4.2262"
                           xFract="0.5007346"
                           y3="2.08566"
                           yFract="0.24711611"
                           z3="4.17248"
                           zFract="0.18778038"/>
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                           x3="6.39114"
                           xFract="0.75724408"
                           y3="0.03557"
                           yFract="0.00421445"
                           z3="8.43709"
                           zFract="0.37970702"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.09367"
                           xFract="0.24806517"
                           y3="6.30299"
                           yFract="0.74679976"
                           z3="6.34071"
                           zFract="0.28536049"/>
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                           xFract="0.5003045"
                           y3="0.00854"
                           yFract="0.00101185"
                           z3="6.32614"
                           zFract="0.28470477"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2116"
                           xFract="0.49900474"
                           y3="6.33643"
                           yFract="0.75076185"
                           z3="8.42131"
                           zFract="0.37899685"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="1.9863"
                           xFract="0.2353436"
                           y3="4.21627"
                           yFract="0.49955806"
                           z3="8.63811"
                           zFract="0.38875383"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18597"
                           xFract="0.49596801"
                           y3="4.21054"
                           yFract="0.49887915"
                           z3="6.2772"
                           zFract="0.28250225"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.07646"
                           xFract="0.24602607"
                           y3="0.00907"
                           yFract="0.00107464"
                           z3="8.49617"
                           zFract="0.38236589"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49883768"
                           y3="6.34812"
                           yFract="0.75214692"
                           z3="4.19599"
                           zFract="0.18883843"/>
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                           x3="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>
               <molecule id="calculation.position.26">
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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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                           xFract="0.49992536"
                           y3="4.10745"
                           yFract="0.48666469"
                           z3="9.96952"
                           zFract="0.44867327"/>
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                           xFract="0.00143957"
                           y3="2.10363"
                           yFract="0.24924526"
                           z3="4.23131"
                           zFract="0.19042799"/>
                     <atom elementType="Ni"
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                           x3="6.32946"
                           xFract="0.74993602"
                           y3="0.00438"
                           yFract="0.00051896"
                           z3="4.2038"
                           zFract="0.18918992"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30926"
                           xFract="0.74754265"
                           y3="2.12304"
                           yFract="0.25154502"
                           z3="6.35608"
                           zFract="0.28605221"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.37173"
                           xFract="0.75494431"
                           y3="4.21086"
                           yFract="0.49891706"
                           z3="8.48695"
                           zFract="0.38195095"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00687"
                           xFract="-0.00081398"
                           y3="2.11554"
                           yFract="0.2506564"
                           z3="8.41017"
                           zFract="0.3784955"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22554"
                           xFract="0.5006564"
                           y3="2.02612"
                           yFract="0.24006161"
                           z3="8.37723"
                           zFract="0.37701305"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01038"
                           xFract="0.00122986"
                           y3="6.33354"
                           yFract="0.75041943"
                           z3="4.21398"
                           zFract="0.18964806"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12688"
                           xFract="0.2520"
                           y3="0.00531"
                           yFract="0.00062915"
                           z3="4.21216"
                           zFract="0.18956616"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.01068"
                           xFract="0.0012654"
                           y3="6.34107"
                           yFract="0.75131161"
                           z3="8.44699"
                           zFract="0.38015257"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10624"
                           xFract="0.2495545"
                           y3="2.14673"
                           yFract="0.2543519"
                           z3="6.3608"
                           zFract="0.28626463"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22644"
                           xFract="0.50076303"
                           y3="2.08961"
                           yFract="0.24758412"
                           z3="4.17282"
                           zFract="0.18779568"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38785"
                           xFract="0.75685427"
                           y3="0.03264"
                           yFract="0.0038673"
                           z3="8.43536"
                           zFract="0.37962916"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09584"
                           xFract="0.24832227"
                           y3="6.30259"
                           yFract="0.74675237"
                           z3="6.34137"
                           zFract="0.28539019"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2243"
                           xFract="0.50050948"
                           y3="0.00557"
                           yFract="0.00065995"
                           z3="6.33079"
                           zFract="0.28491404"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21202"
                           xFract="0.4990545"
                           y3="6.33696"
                           yFract="0.75082464"
                           z3="8.42593"
                           zFract="0.37920477"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.98911"
                           xFract="0.23567654"
                           y3="4.21618"
                           yFract="0.49954739"
                           z3="8.63715"
                           zFract="0.38871062"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18084"
                           xFract="0.49536019"
                           y3="4.21102"
                           yFract="0.49893602"
                           z3="6.27984"
                           zFract="0.28262106"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07968"
                           xFract="0.24640758"
                           y3="0.00948"
                           yFract="0.00112322"
                           z3="8.49465"
                           zFract="0.38229748"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20939"
                           xFract="0.49874289"
                           y3="6.34528"
                           yFract="0.75181043"
                           z3="4.19816"
                           zFract="0.18893609"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.01636"
                           xFract="0.00193839"
                           y3="0.00222"
                           yFract="0.00026303"
                           z3="6.32292"
                           zFract="0.28455986"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3184"
                           xFract="0.74862559"
                           y3="4.21153"
                           yFract="0.49899645"
                           z3="4.2134"
                           zFract="0.18962196"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03314"
                           xFract="0.00392654"
                           y3="4.22049"
                           yFract="0.50005806"
                           z3="6.37164"
                           zFract="0.28675248"/>
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                           id="a40"
                           x3="2.11145"
                           xFract="0.2501718"
                           y3="4.21365"
                           yFract="0.49924763"
                           z3="4.16986"
                           zFract="0.18766247"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3333"
                           xFract="0.750391"
                           y3="6.3207"
                           yFract="0.7488981"
                           z3="6.36783"
                           zFract="0.28658101"/>
                     <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="-0.00548"
                           xFract="-0.00064929"
                           y3="2.12376"
                           yFract="0.25163033"
                           z3="6.31973"
                           zFract="0.28441629"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14231"
                           xFract="0.2538282"
                           y3="0.00364"
                           yFract="0.00043128"
                           z3="6.34757"
                           zFract="0.28566922"/>
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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="0.00527"
                           xFract="0.00062441"
                           y3="-0.03789"
                           yFract="-0.00448934"
                           z3="4.18489"
                           zFract="0.18833888"/>
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                           xFract="0.00070261"
                           y3="0.03747"
                           yFract="0.00443957"
                           z3="8.53192"
                           zFract="0.3839748"/>
                     <atom elementType="O"
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                           x3="2.1100"
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                     <bond atomRefs2="a20 a81" order="S"/>
                     <bond atomRefs2="a20 a41" order="S"/>
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                     <bond atomRefs2="a23 a49" order="S"/>
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                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a26 a59" order="S"/>
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                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.22313"
                           xFract="0.50037085"
                           y3="4.11029"
                           yFract="0.48700118"
                           z3="9.97746"
                           zFract="0.4490306"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01179"
                           xFract="0.00139692"
                           y3="2.09909"
                           yFract="0.24870735"
                           z3="4.23045"
                           zFract="0.19038929"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33383"
                           xFract="0.75045379"
                           y3="0.00499"
                           yFract="0.00059123"
                           z3="4.20437"
                           zFract="0.18921557"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31202"
                           xFract="0.74786967"
                           y3="2.11963"
                           yFract="0.251141"
                           z3="6.3548"
                           zFract="0.2859946"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38154"
                           xFract="0.75610664"
                           y3="4.21253"
                           yFract="0.49911493"
                           z3="8.48826"
                           zFract="0.3820099"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00599"
                           xFract="-0.00070972"
                           y3="2.12072"
                           yFract="0.25127014"
                           z3="8.4130"
                           zFract="0.37862286"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22259"
                           xFract="0.50030687"
                           y3="2.02714"
                           yFract="0.24018246"
                           z3="8.38426"
                           zFract="0.37732943"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01118"
                           xFract="0.00132464"
                           y3="6.34102"
                           yFract="0.75130569"
                           z3="4.21308"
                           zFract="0.18960756"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12188"
                           xFract="0.25140758"
                           y3="0.00361"
                           yFract="0.00042773"
                           z3="4.20918"
                           zFract="0.18943204"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00703"
                           xFract="0.00083294"
                           y3="6.33596"
                           yFract="0.75070616"
                           z3="8.44636"
                           zFract="0.38012421"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10387"
                           xFract="0.2492737"
                           y3="2.1472"
                           yFract="0.25440758"
                           z3="6.36205"
                           zFract="0.28632088"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22674"
                           xFract="0.50079858"
                           y3="2.0950"
                           yFract="0.24822275"
                           z3="4.17394"
                           zFract="0.18784608"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38325"
                           xFract="0.75630924"
                           y3="0.02825"
                           yFract="0.00334716"
                           z3="8.43306"
                           zFract="0.37952565"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09887"
                           xFract="0.24868128"
                           y3="6.30232"
                           yFract="0.74672038"
                           z3="6.34277"
                           zFract="0.2854532"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22659"
                           xFract="0.50078081"
                           y3="0.00114"
                           yFract="0.00013507"
                           z3="6.33774"
                           zFract="0.28522682"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21246"
                           xFract="0.49910664"
                           y3="6.33695"
                           yFract="0.75082346"
                           z3="8.43432"
                           zFract="0.37958236"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99384"
                           xFract="0.23623697"
                           y3="4.21607"
                           yFract="0.49953436"
                           z3="8.63601"
                           zFract="0.38865932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17404"
                           xFract="0.4945545"
                           y3="4.2113"
                           yFract="0.49896919"
                           z3="6.28541"
                           zFract="0.28287174"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08443"
                           xFract="0.24697038"
                           y3="0.01004"
                           yFract="0.00118957"
                           z3="8.49225"
                           zFract="0.38218947"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20837"
                           xFract="0.49862204"
                           y3="6.34116"
                           yFract="0.75132227"
                           z3="4.20172"
                           zFract="0.18909631"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01374"
                           xFract="0.00162796"
                           y3="0.00486"
                           yFract="0.00057583"
                           z3="6.32189"
                           zFract="0.2845135"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31253"
                           xFract="0.74793009"
                           y3="4.21048"
                           yFract="0.49887204"
                           z3="4.21258"
                           zFract="0.18958506"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03318"
                           xFract="0.00393128"
                           y3="4.21825"
                           yFract="0.49979265"
                           z3="6.37489"
                           zFract="0.28689874"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11589"
                           xFract="0.25069787"
                           y3="4.21444"
                           yFract="0.49934123"
                           z3="4.16966"
                           zFract="0.18765347"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33115"
                           xFract="0.75013626"
                           y3="6.3224"
                           yFract="0.74909953"
                           z3="6.37036"
                           zFract="0.28669487"/>
                     <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="-0.00574"
                           xFract="-0.00068009"
                           y3="2.12023"
                           yFract="0.25121209"
                           z3="6.31952"
                           zFract="0.28440684"/>
                     <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="2.14101"
                           xFract="0.25367417"
                           y3="0.00496"
                           yFract="0.00058768"
                           z3="6.35014"
                           zFract="0.28578488"/>
                     <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="0.00409"
                           xFract="0.0004846"
                           y3="-0.04074"
                           yFract="-0.00482701"
                           z3="4.18924"
                           zFract="0.18853465"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00871"
                           xFract="0.00103199"
                           y3="0.03739"
                           yFract="0.00443009"
                           z3="8.5316"
                           zFract="0.3839604"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24667891"
                           y3="2.05992"
                           yFract="0.24406635"
                           z3="4.28716"
                           zFract="0.19294149"/>
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                           x3="2.11984"
                           xFract="0.25116588"
                           y3="2.15729"
                           yFract="0.25560308"
                           z3="8.45582"
                           zFract="0.38054995"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2107"
                           xFract="0.4988981"
                           y3="2.12739"
                           yFract="0.25206043"
                           z3="6.35623"
                           zFract="0.28605896"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74852607"
                           y3="0.03886"
                           yFract="0.00460427"
                           z3="6.37568"
                           zFract="0.28693429"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50133531"
                           y3="0.04341"
                           yFract="0.00514336"
                           z3="4.29764"
                           zFract="0.19341314"/>
                     <atom elementType="O"
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                           x3="4.25518"
                           xFract="0.50416825"
                           y3="-0.0134"
                           yFract="-0.00158768"
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                           zFract="0.3815441"/>
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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="6.38045"
                           xFract="0.75597749"
                           y3="2.07376"
                           yFract="0.24570616"
                           z3="4.30559"
                           zFract="0.19377093"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.32642"
                           xFract="0.74957583"
                           y3="2.13715"
                           yFract="0.25321682"
                           z3="8.44911"
                           zFract="0.38024797"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01818"
                           xFract="0.00215403"
                           y3="6.32364"
                           yFract="0.74924645"
                           z3="6.29978"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.22518"
                           xFract="0.50061374"
                           y3="4.11172"
                           yFract="0.48717062"
                           z3="9.98204"
                           zFract="0.44923672"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01165"
                           xFract="0.00138033"
                           y3="2.09799"
                           yFract="0.24857701"
                           z3="4.22999"
                           zFract="0.19036859"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33474"
                           xFract="0.75056161"
                           y3="0.00514"
                           yFract="0.000609"
                           z3="4.20447"
                           zFract="0.18922007"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31255"
                           xFract="0.74793246"
                           y3="2.11898"
                           yFract="0.25106398"
                           z3="6.35512"
                           zFract="0.286009"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38397"
                           xFract="0.75639455"
                           y3="4.21267"
                           yFract="0.49913152"
                           z3="8.48909"
                           zFract="0.38204725"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00577"
                           xFract="-0.00068365"
                           y3="2.12207"
                           yFract="0.25143009"
                           z3="8.41459"
                           zFract="0.37869442"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22152"
                           xFract="0.50018009"
                           y3="2.02827"
                           yFract="0.24031635"
                           z3="8.38755"
                           zFract="0.3774775"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01122"
                           xFract="0.00132938"
                           y3="6.34288"
                           yFract="0.75152607"
                           z3="4.21317"
                           zFract="0.18961161"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12074"
                           xFract="0.25127251"
                           y3="0.0033"
                           yFract="0.000391"
                           z3="4.20843"
                           zFract="0.18939829"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00612"
                           xFract="0.00072512"
                           y3="6.33442"
                           yFract="0.7505237"
                           z3="8.44611"
                           zFract="0.38011296"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10311"
                           xFract="0.24918365"
                           y3="2.14673"
                           yFract="0.2543519"
                           z3="6.36265"
                           zFract="0.28634788"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22671"
                           xFract="0.50079502"
                           y3="2.09625"
                           yFract="0.24837085"
                           z3="4.17511"
                           zFract="0.18789874"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38208"
                           xFract="0.75617062"
                           y3="0.02678"
                           yFract="0.00317299"
                           z3="8.43256"
                           zFract="0.37950315"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09966"
                           xFract="0.24877488"
                           y3="6.30255"
                           yFract="0.74674763"
                           z3="6.34376"
                           zFract="0.28549775"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22697"
                           xFract="0.50082583"
                           y3="-0.00026"
                           yFract="-0.00003081"
                           z3="6.34003"
                           zFract="0.28532988"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21233"
                           xFract="0.49909123"
                           y3="6.33658"
                           yFract="0.75077962"
                           z3="8.43835"
                           zFract="0.37976373"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99605"
                           xFract="0.23649882"
                           y3="4.21606"
                           yFract="0.49953318"
                           z3="8.63565"
                           zFract="0.38864311"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17279"
                           xFract="0.4944064"
                           y3="4.21091"
                           yFract="0.49892299"
                           z3="6.28898"
                           zFract="0.2830324"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08582"
                           xFract="0.24713507"
                           y3="0.01015"
                           yFract="0.00120261"
                           z3="8.49123"
                           zFract="0.38214356"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20823"
                           xFract="0.49860545"
                           y3="6.3399"
                           yFract="0.75117299"
                           z3="4.20333"
                           zFract="0.18916877"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01313"
                           xFract="0.00155569"
                           y3="0.00577"
                           yFract="0.00068365"
                           z3="6.32252"
                           zFract="0.28454185"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31105"
                           xFract="0.74775474"
                           y3="4.21034"
                           yFract="0.49885545"
                           z3="4.21273"
                           zFract="0.18959181"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03289"
                           xFract="0.00389692"
                           y3="4.21764"
                           yFract="0.49972038"
                           z3="6.37531"
                           zFract="0.28691764"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11712"
                           xFract="0.2508436"
                           y3="4.21475"
                           yFract="0.49937796"
                           z3="4.1699"
                           zFract="0.18766427"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33039"
                           xFract="0.75004621"
                           y3="6.32262"
                           yFract="0.74912559"
                           z3="6.37108"
                           zFract="0.28672727"/>
                     <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="-0.00585"
                           xFract="-0.00069313"
                           y3="2.11902"
                           yFract="0.25106872"
                           z3="6.31945"
                           zFract="0.28440369"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.14065"
                           xFract="0.25363152"
                           y3="0.0053"
                           yFract="0.00062796"
                           z3="6.35079"
                           zFract="0.28581413"/>
                     <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="0.00357"
                           xFract="0.00042299"
                           y3="-0.04184"
                           yFract="-0.00495735"
                           z3="4.19054"
                           zFract="0.18859316"/>
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                           id="a48"
                           x3="0.00951"
                           xFract="0.00112678"
                           y3="0.03745"
                           yFract="0.0044372"
                           z3="8.53132"
                           zFract="0.38394779"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24672749"
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                           yFract="0.24412441"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.5009218"
                           y3="4.11334"
                           yFract="0.48736256"
                           z3="9.98831"
                           zFract="0.4495189"/>
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                           xFract="0.00136848"
                           y3="2.09897"
                           yFract="0.24869313"
                           z3="4.22944"
                           zFract="0.19034383"/>
                     <atom elementType="Ni"
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                           x3="6.33334"
                           xFract="0.75039573"
                           y3="0.00503"
                           yFract="0.00059597"
                           z3="4.20423"
                           zFract="0.18920927"/>
                     <atom elementType="Ni"
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                           x3="6.31153"
                           xFract="0.74781161"
                           y3="2.12025"
                           yFract="0.25121445"
                           z3="6.35728"
                           zFract="0.28610621"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38203"
                           xFract="0.75616469"
                           y3="4.21152"
                           yFract="0.49899526"
                           z3="8.49035"
                           zFract="0.38210396"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00594"
                           xFract="-0.00070379"
                           y3="2.12126"
                           yFract="0.25133412"
                           z3="8.41669"
                           zFract="0.37878893"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22108"
                           xFract="0.50012796"
                           y3="2.0307"
                           yFract="0.24060427"
                           z3="8.39078"
                           zFract="0.37762286"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01058"
                           xFract="0.00125355"
                           y3="6.34141"
                           yFract="0.7513519"
                           z3="4.2143"
                           zFract="0.18966247"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12202"
                           xFract="0.25142417"
                           y3="0.00393"
                           yFract="0.00046564"
                           z3="4.2090"
                           zFract="0.18942394"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00684"
                           xFract="0.00081043"
                           y3="6.3346"
                           yFract="0.75054502"
                           z3="8.44596"
                           zFract="0.38010621"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10307"
                           xFract="0.24917891"
                           y3="2.1449"
                           yFract="0.25413507"
                           z3="6.36328"
                           zFract="0.28637624"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22634"
                           xFract="0.50075118"
                           y3="2.09491"
                           yFract="0.24821209"
                           z3="4.17755"
                           zFract="0.18800855"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38292"
                           xFract="0.75627014"
                           y3="0.02649"
                           yFract="0.00313863"
                           z3="8.43324"
                           zFract="0.37953375"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09918"
                           xFract="0.24871801"
                           y3="6.30352"
                           yFract="0.74686256"
                           z3="6.34541"
                           zFract="0.28557201"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22598"
                           xFract="0.50070853"
                           y3="-0.00029"
                           yFract="-0.00003436"
                           z3="6.34037"
                           zFract="0.28534518"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21153"
                           xFract="0.49899645"
                           y3="6.33549"
                           yFract="0.75065047"
                           z3="8.44253"
                           zFract="0.37995185"/>
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="1.99821"
                           xFract="0.23675474"
                           y3="4.21611"
                           yFract="0.4995391"
                           z3="8.63563"
                           zFract="0.38864221"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17546"
                           xFract="0.49472275"
                           y3="4.20947"
                           yFract="0.49875237"
                           z3="6.29444"
                           zFract="0.28327813"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.08554"
                           xFract="0.2471019"
                           y3="0.00995"
                           yFract="0.00117891"
                           z3="8.49041"
                           zFract="0.38210666"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20877"
                           xFract="0.49866943"
                           y3="6.3400"
                           yFract="0.75118483"
                           z3="4.2048"
                           zFract="0.18923492"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0016327"
                           y3="0.00601"
                           yFract="0.00071209"
                           z3="6.3254"
                           zFract="0.28467147"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31213"
                           xFract="0.7478827"
                           y3="4.21089"
                           yFract="0.49892062"
                           z3="4.21397"
                           zFract="0.18964761"/>
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                           id="a39"
                           x3="0.03198"
                           xFract="0.0037891"
                           y3="4.21794"
                           yFract="0.49975592"
                           z3="6.37352"
                           zFract="0.28683708"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11661"
                           xFract="0.25078318"
                           y3="4.21496"
                           yFract="0.49940284"
                           z3="4.17083"
                           zFract="0.18770612"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33013"
                           xFract="0.7500154"
                           y3="6.32168"
                           yFract="0.74901422"
                           z3="6.37086"
                           zFract="0.28671737"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
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                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
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                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.23089"
                           xFract="0.50129028"
                           y3="4.11527"
                           yFract="0.48759123"
                           z3="9.99579"
                           zFract="0.44985554"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01142"
                           xFract="0.00135308"
                           y3="2.10013"
                           yFract="0.24883057"
                           z3="4.22878"
                           zFract="0.19031413"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33168"
                           xFract="0.75019905"
                           y3="0.0049"
                           yFract="0.00058057"
                           z3="4.20394"
                           zFract="0.18919622"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31033"
                           xFract="0.74766943"
                           y3="2.12176"
                           yFract="0.25139336"
                           z3="6.35986"
                           zFract="0.28622232"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37971"
                           xFract="0.75588981"
                           y3="4.21016"
                           yFract="0.49883412"
                           z3="8.49186"
                           zFract="0.38217192"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00614"
                           xFract="-0.00072749"
                           y3="2.12029"
                           yFract="0.25121919"
                           z3="8.4192"
                           zFract="0.37890189"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22056"
                           xFract="0.50006635"
                           y3="2.03361"
                           yFract="0.24094905"
                           z3="8.39463"
                           zFract="0.37779613"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00983"
                           xFract="0.00116469"
                           y3="6.33967"
                           yFract="0.75114573"
                           z3="4.21566"
                           zFract="0.18972367"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12354"
                           xFract="0.25160427"
                           y3="0.00469"
                           yFract="0.00055569"
                           z3="4.20968"
                           zFract="0.18945455"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00769"
                           xFract="0.00091114"
                           y3="6.3348"
                           yFract="0.75056872"
                           z3="8.44579"
                           zFract="0.38009856"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10302"
                           xFract="0.24917299"
                           y3="2.14271"
                           yFract="0.25387559"
                           z3="6.36403"
                           zFract="0.28640999"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2259"
                           xFract="0.50069905"
                           y3="2.09332"
                           yFract="0.2480237"
                           z3="4.18046"
                           zFract="0.18813951"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38391"
                           xFract="0.75638744"
                           y3="0.02615"
                           yFract="0.00309834"
                           z3="8.43405"
                           zFract="0.37957021"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09861"
                           xFract="0.24865047"
                           y3="6.30468"
                           yFract="0.7470"
                           z3="6.34738"
                           zFract="0.28566067"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22479"
                           xFract="0.50056754"
                           y3="-0.00033"
                           yFract="-0.0000391"
                           z3="6.34077"
                           zFract="0.28536319"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21058"
                           xFract="0.49888389"
                           y3="6.33418"
                           yFract="0.75049526"
                           z3="8.44752"
                           zFract="0.38017642"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00079"
                           xFract="0.23706043"
                           y3="4.21618"
                           yFract="0.49954739"
                           z3="8.63561"
                           zFract="0.38864131"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17864"
                           xFract="0.49509953"
                           y3="4.20776"
                           yFract="0.49854976"
                           z3="6.30096"
                           zFract="0.28357156"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08521"
                           xFract="0.2470628"
                           y3="0.00971"
                           yFract="0.00115047"
                           z3="8.48944"
                           zFract="0.38206301"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20941"
                           xFract="0.49874526"
                           y3="6.34013"
                           yFract="0.75120024"
                           z3="4.20656"
                           zFract="0.18931413"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01456"
                           xFract="0.00172512"
                           y3="0.0063"
                           yFract="0.00074645"
                           z3="6.32884"
                           zFract="0.28482628"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31342"
                           xFract="0.74803555"
                           y3="4.21156"
                           yFract="0.4990"
                           z3="4.21544"
                           zFract="0.18971377"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0309"
                           xFract="0.00366114"
                           y3="4.2183"
                           yFract="0.49979858"
                           z3="6.37139"
                           zFract="0.28674122"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1160"
                           xFract="0.2507109"
                           y3="4.21521"
                           yFract="0.49943246"
                           z3="4.17193"
                           zFract="0.18775563"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32983"
                           xFract="0.74997986"
                           y3="6.32056"
                           yFract="0.74888152"
                           z3="6.3706"
                           zFract="0.28670567"/>
                     <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="-0.00605"
                           xFract="-0.00071682"
                           y3="2.11836"
                           yFract="0.25099052"
                           z3="6.31945"
                           zFract="0.28440369"/>
                     <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="2.14096"
                           xFract="0.25366825"
                           y3="0.00484"
                           yFract="0.00057346"
                           z3="6.34979"
                           zFract="0.28576913"/>
                     <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="0.00255"
                           xFract="0.00030213"
                           y3="-0.04318"
                           yFract="-0.00511611"
                           z3="4.19014"
                           zFract="0.18857516"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00903"
                           xFract="0.00106991"
                           y3="0.03804"
                           yFract="0.00450711"
                           z3="8.53014"
                           zFract="0.38389469"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24671564"
                           y3="2.06134"
                           yFract="0.2442346"
                           z3="4.28659"
                           zFract="0.19291584"/>
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                           x3="2.11873"
                           xFract="0.25103436"
                           y3="2.15695"
                           yFract="0.2555628"
                           z3="8.45975"
                           zFract="0.38072682"/>
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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="4.21191"
                           xFract="0.49904147"
                           y3="2.12538"
                           yFract="0.25182227"
                           z3="6.36516"
                           zFract="0.28646085"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74838626"
                           y3="0.03713"
                           yFract="0.00439929"
                           z3="6.37673"
                           zFract="0.28698155"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50140877"
                           y3="0.04134"
                           yFract="0.0048981"
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                           zFract="0.19353915"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" 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="4.23368"
                           xFract="0.50162085"
                           y3="4.11768"
                           yFract="0.48787678"
                           z3="9.9969"
                           zFract="0.44990549"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01126"
                           xFract="0.00133412"
                           y3="2.10085"
                           yFract="0.24891588"
                           z3="4.22843"
                           zFract="0.19029838"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33055"
                           xFract="0.75006517"
                           y3="0.00486"
                           yFract="0.00057583"
                           z3="4.20388"
                           zFract="0.18919352"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30958"
                           xFract="0.74758057"
                           y3="2.12257"
                           yFract="0.25148934"
                           z3="6.36178"
                           zFract="0.28630873"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37833"
                           xFract="0.7557263"
                           y3="4.20924"
                           yFract="0.49872512"
                           z3="8.49318"
                           zFract="0.38223132"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00629"
                           xFract="-0.00074526"
                           y3="2.11978"
                           yFract="0.25115877"
                           z3="8.4211"
                           zFract="0.3789874"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22013"
                           xFract="0.5000154"
                           y3="2.03544"
                           yFract="0.24116588"
                           z3="8.39777"
                           zFract="0.37793744"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00938"
                           xFract="0.00111137"
                           y3="6.3386"
                           yFract="0.75101896"
                           z3="4.21663"
                           zFract="0.18976733"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12453"
                           xFract="0.25172156"
                           y3="0.00505"
                           yFract="0.00059834"
                           z3="4.21011"
                           zFract="0.1894739"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00815"
                           xFract="0.00096564"
                           y3="6.33478"
                           yFract="0.75056635"
                           z3="8.44585"
                           zFract="0.38010126"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1029"
                           xFract="0.24915877"
                           y3="2.14133"
                           yFract="0.25371209"
                           z3="6.36471"
                           zFract="0.28644059"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22561"
                           xFract="0.50066469"
                           y3="2.09237"
                           yFract="0.24791114"
                           z3="4.18252"
                           zFract="0.18823222"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3844"
                           xFract="0.7564455"
                           y3="0.02581"
                           yFract="0.00305806"
                           z3="8.43474"
                           zFract="0.37960126"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09831"
                           xFract="0.24861493"
                           y3="6.3053"
                           yFract="0.74707346"
                           z3="6.34889"
                           zFract="0.28572862"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2241"
                           xFract="0.50048578"
                           y3="-0.00047"
                           yFract="-0.00005569"
                           z3="6.34147"
                           zFract="0.28539469"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20992"
                           xFract="0.49880569"
                           y3="6.3336"
                           yFract="0.75042654"
                           z3="8.45124"
                           zFract="0.38034383"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00258"
                           xFract="0.23727251"
                           y3="4.21619"
                           yFract="0.49954858"
                           z3="8.63559"
                           zFract="0.38864041"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18049"
                           xFract="0.49531872"
                           y3="4.20664"
                           yFract="0.49841706"
                           z3="6.3057"
                           zFract="0.28378488"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08511"
                           xFract="0.24705095"
                           y3="0.00955"
                           yFract="0.00113152"
                           z3="8.48896"
                           zFract="0.3820414"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2098"
                           xFract="0.49879147"
                           y3="6.34006"
                           yFract="0.75119194"
                           z3="4.20796"
                           zFract="0.18937714"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01489"
                           xFract="0.00176422"
                           y3="0.00654"
                           yFract="0.00077488"
                           z3="6.33129"
                           zFract="0.28493654"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31412"
                           xFract="0.74811848"
                           y3="4.21198"
                           yFract="0.49904976"
                           z3="4.21647"
                           zFract="0.18976013"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03016"
                           xFract="0.00357346"
                           y3="4.21847"
                           yFract="0.49981872"
                           z3="6.37025"
                           zFract="0.28668992"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11572"
                           xFract="0.25067773"
                           y3="4.21546"
                           yFract="0.49946209"
                           z3="4.17307"
                           zFract="0.18780693"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32951"
                           xFract="0.74994194"
                           y3="6.31989"
                           yFract="0.74880213"
                           z3="6.37071"
                           zFract="0.28671062"/>
                     <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="-0.00624"
                           xFract="-0.00073934"
                           y3="2.11817"
                           yFract="0.25096801"
                           z3="6.31954"
                           zFract="0.28440774"/>
                     <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="2.14113"
                           xFract="0.25368839"
                           y3="0.00469"
                           yFract="0.00055569"
                           z3="6.3494"
                           zFract="0.28575158"/>
                     <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="0.0022"
                           xFract="0.00026066"
                           y3="-0.04376"
                           yFract="-0.00518483"
                           z3="4.19005"
                           zFract="0.18857111"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0089"
                           xFract="0.0010545"
                           y3="0.03826"
                           yFract="0.00453318"
                           z3="8.52971"
                           zFract="0.38387534"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.08225"
                           xFract="0.24671209"
                           y3="2.06169"
                           yFract="0.24427607"
                           z3="4.2866"
                           zFract="0.19291629"/>
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                           x3="2.11828"
                           xFract="0.25098104"
                           y3="2.1572"
                           yFract="0.25559242"
                           z3="8.46103"
                           zFract="0.38078443"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4991019"
                           y3="2.12498"
                           yFract="0.25177488"
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                           zFract="0.28658731"/>
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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="0.74830332"
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                           yFract="0.25270498"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           yFract="0.50020261"
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                     <bond atomRefs2="a37 a45" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
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                     <scalar id="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="0.50211611"
                           y3="4.1213"
                           yFract="0.48830569"
                           z3="9.99857"
                           zFract="0.44998065"/>
                     <atom elementType="Ni"
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                           x3="0.01102"
                           xFract="0.00130569"
                           y3="2.10193"
                           yFract="0.24904384"
                           z3="4.2279"
                           zFract="0.19027453"/>
                     <atom elementType="Ni"
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                           x3="6.32885"
                           xFract="0.74986374"
                           y3="0.0048"
                           yFract="0.00056872"
                           z3="4.20378"
                           zFract="0.18918902"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30846"
                           xFract="0.74744787"
                           y3="2.12378"
                           yFract="0.2516327"
                           z3="6.36466"
                           zFract="0.28643834"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.37627"
                           xFract="0.75548223"
                           y3="4.20787"
                           yFract="0.4985628"
                           z3="8.49516"
                           zFract="0.38232043"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00651"
                           xFract="-0.00077133"
                           y3="2.11901"
                           yFract="0.25106754"
                           z3="8.42395"
                           zFract="0.37911566"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21949"
                           xFract="0.49993957"
                           y3="2.03818"
                           yFract="0.24149052"
                           z3="8.40247"
                           zFract="0.37814896"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00872"
                           xFract="0.00103318"
                           y3="6.3370"
                           yFract="0.75082938"
                           z3="4.2181"
                           zFract="0.18983348"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12601"
                           xFract="0.25189692"
                           y3="0.00559"
                           yFract="0.00066232"
                           z3="4.21076"
                           zFract="0.18950315"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00883"
                           xFract="0.00104621"
                           y3="6.33474"
                           yFract="0.75056161"
                           z3="8.44594"
                           zFract="0.38010531"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10271"
                           xFract="0.24913626"
                           y3="2.13926"
                           yFract="0.25346682"
                           z3="6.36573"
                           zFract="0.2864865"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22517"
                           xFract="0.50061256"
                           y3="2.09095"
                           yFract="0.24774289"
                           z3="4.18562"
                           zFract="0.18837174"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38512"
                           xFract="0.75653081"
                           y3="0.0253"
                           yFract="0.00299763"
                           z3="8.43578"
                           zFract="0.37964806"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09785"
                           xFract="0.24856043"
                           y3="6.30624"
                           yFract="0.74718483"
                           z3="6.35116"
                           zFract="0.28583078"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22306"
                           xFract="0.50036256"
                           y3="-0.00067"
                           yFract="-0.00007938"
                           z3="6.34252"
                           zFract="0.28544194"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20893"
                           xFract="0.49868839"
                           y3="6.33273"
                           yFract="0.75032346"
                           z3="8.45681"
                           zFract="0.38059451"/>
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00526"
                           xFract="0.23759005"
                           y3="4.2162"
                           yFract="0.49954976"
                           z3="8.63554"
                           zFract="0.38863816"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18327"
                           xFract="0.4956481"
                           y3="4.20495"
                           yFract="0.49821682"
                           z3="6.31281"
                           zFract="0.28410486"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.08496"
                           xFract="0.24703318"
                           y3="0.00932"
                           yFract="0.00110427"
                           z3="8.48825"
                           zFract="0.38200945"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="4.21039"
                           xFract="0.49886137"
                           y3="6.33995"
                           yFract="0.75117891"
                           z3="4.21005"
                           zFract="0.1894712"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.00182464"
                           y3="0.00689"
                           yFract="0.00081635"
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                     <bond atomRefs2="a38 a80" order="S"/>
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                     <bond atomRefs2="a40 a64" 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.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.24013"
                           xFract="0.50238507"
                           y3="4.12312"
                           yFract="0.48852133"
                           z3="10.0006"
                           zFract="0.45007201"/>
                     <atom elementType="Ni"
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                           x3="0.01082"
                           xFract="0.00128199"
                           y3="2.10215"
                           yFract="0.24906991"
                           z3="4.22787"
                           zFract="0.19027318"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32835"
                           xFract="0.7498045"
                           y3="0.00487"
                           yFract="0.00057701"
                           z3="4.20394"
                           zFract="0.18919622"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30821"
                           xFract="0.74741825"
                           y3="2.12386"
                           yFract="0.25164218"
                           z3="6.36592"
                           zFract="0.28649505"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37592"
                           xFract="0.75544076"
                           y3="4.20742"
                           yFract="0.49850948"
                           z3="8.49641"
                           zFract="0.38237669"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0066"
                           xFract="-0.00078199"
                           y3="2.11897"
                           yFract="0.2510628"
                           z3="8.42528"
                           zFract="0.37917552"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21911"
                           xFract="0.49989455"
                           y3="2.03899"
                           yFract="0.24158649"
                           z3="8.40509"
                           zFract="0.37826688"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0086"
                           xFract="0.00101896"
                           y3="6.33677"
                           yFract="0.75080213"
                           z3="4.21872"
                           zFract="0.18986139"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12639"
                           xFract="0.25194194"
                           y3="0.00556"
                           yFract="0.00065877"
                           z3="4.21093"
                           zFract="0.1895108"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00882"
                           xFract="0.00104502"
                           y3="6.33443"
                           yFract="0.75052488"
                           z3="8.44626"
                           zFract="0.38011971"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10248"
                           xFract="0.249109"
                           y3="2.13865"
                           yFract="0.25339455"
                           z3="6.36639"
                           zFract="0.2865162"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22503"
                           xFract="0.50059597"
                           y3="2.09071"
                           yFract="0.24771445"
                           z3="4.1869"
                           zFract="0.18842934"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38503"
                           xFract="0.75652014"
                           y3="0.0249"
                           yFract="0.00295024"
                           z3="8.43638"
                           zFract="0.37967507"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09785"
                           xFract="0.24856043"
                           y3="6.30633"
                           yFract="0.7471955"
                           z3="6.35227"
                           zFract="0.28588074"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22289"
                           xFract="0.50034242"
                           y3="-0.00097"
                           yFract="-0.00011493"
                           z3="6.34367"
                           zFract="0.2854937"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20858"
                           xFract="0.49864692"
                           y3="6.33276"
                           yFract="0.75032701"
                           z3="8.45957"
                           zFract="0.38071872"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0064"
                           xFract="0.23772512"
                           y3="4.21612"
                           yFract="0.49954028"
                           z3="8.63551"
                           zFract="0.38863681"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18379"
                           xFract="0.49570972"
                           y3="4.2044"
                           yFract="0.49815166"
                           z3="6.31611"
                           zFract="0.28425338"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08513"
                           xFract="0.24705332"
                           y3="0.00924"
                           yFract="0.00109479"
                           z3="8.48825"
                           zFract="0.38200945"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21052"
                           xFract="0.49887678"
                           y3="6.33962"
                           yFract="0.75113981"
                           z3="4.21119"
                           zFract="0.1895225"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01526"
                           xFract="0.00180806"
                           y3="0.00711"
                           yFract="0.00084242"
                           z3="6.33649"
                           zFract="0.28517057"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3152"
                           xFract="0.74824645"
                           y3="4.21279"
                           yFract="0.49914573"
                           z3="4.2186"
                           zFract="0.18985599"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0286"
                           xFract="0.00338863"
                           y3="4.21871"
                           yFract="0.49984716"
                           z3="6.36842"
                           zFract="0.28660756"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11541"
                           xFract="0.250641"
                           y3="4.21611"
                           yFract="0.4995391"
                           z3="4.17593"
                           zFract="0.18793564"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32863"
                           xFract="0.74983768"
                           y3="6.31866"
                           yFract="0.7486564"
                           z3="6.37141"
                           zFract="0.28674212"/>
                     <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="-0.00678"
                           xFract="-0.00080332"
                           y3="2.1178"
                           yFract="0.25092417"
                           z3="6.31987"
                           zFract="0.28442259"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14156"
                           xFract="0.25373934"
                           y3="0.00441"
                           yFract="0.00052251"
                           z3="6.34861"
                           zFract="0.28571602"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00148"
                           xFract="0.00017536"
                           y3="-0.04515"
                           yFract="-0.00534953"
                           z3="4.19002"
                           zFract="0.18856976"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00875"
                           xFract="0.00103673"
                           y3="0.0387"
                           yFract="0.00458531"
                           z3="8.52884"
                           zFract="0.38383618"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24670853"
                           y3="2.06245"
                           yFract="0.24436611"
                           z3="4.28682"
                           zFract="0.19292619"/>
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                           xFract="0.25085664"
                           y3="2.15779"
                           yFract="0.25566232"
                           z3="8.46397"
                           zFract="0.38091674"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" 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="4.24882"
                           xFract="0.50341469"
                           y3="4.12944"
                           yFract="0.48927014"
                           z3="10.01418"
                           zFract="0.45068317"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00971"
                           xFract="0.00115047"
                           y3="2.10105"
                           yFract="0.24893957"
                           z3="4.22907"
                           zFract="0.19032718"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32853"
                           xFract="0.74982583"
                           y3="0.00562"
                           yFract="0.00066588"
                           z3="4.20563"
                           zFract="0.18927228"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30917"
                           xFract="0.74753199"
                           y3="2.12115"
                           yFract="0.25132109"
                           z3="6.36914"
                           zFract="0.28663996"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3785"
                           xFract="0.75574645"
                           y3="4.20718"
                           yFract="0.49848104"
                           z3="8.50214"
                           zFract="0.38263456"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00682"
                           xFract="-0.00080806"
                           y3="2.12081"
                           yFract="0.25128081"
                           z3="8.42933"
                           zFract="0.37935779"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21748"
                           xFract="0.49970142"
                           y3="2.03861"
                           yFract="0.24154147"
                           z3="8.41545"
                           zFract="0.37873312"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00937"
                           xFract="0.00111019"
                           y3="6.33915"
                           yFract="0.75108412"
                           z3="4.22022"
                           zFract="0.18992889"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12561"
                           xFract="0.25184953"
                           y3="0.00376"
                           yFract="0.0004455"
                           z3="4.21068"
                           zFract="0.18949955"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00684"
                           xFract="0.00081043"
                           y3="6.33169"
                           yFract="0.75020024"
                           z3="8.44891"
                           zFract="0.38023897"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10089"
                           xFract="0.24892062"
                           y3="2.13897"
                           yFract="0.25343246"
                           z3="6.3694"
                           zFract="0.28665167"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22496"
                           xFract="0.50058768"
                           y3="2.09251"
                           yFract="0.24792773"
                           z3="4.18973"
                           zFract="0.18855671"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.38224"
                           xFract="0.75618957"
                           y3="0.02272"
                           yFract="0.00269194"
                           z3="8.43888"
                           zFract="0.37978758"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0991"
                           xFract="0.24870853"
                           y3="6.30457"
                           yFract="0.74698697"
                           z3="6.35589"
                           zFract="0.28604365"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22424"
                           xFract="0.50050237"
                           y3="-0.00312"
                           yFract="-0.00036967"
                           z3="6.35104"
                           zFract="0.28582538"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20818"
                           xFract="0.49859953"
                           y3="6.33543"
                           yFract="0.75064336"
                           z3="8.46881"
                           zFract="0.38113456"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.00907"
                           xFract="0.23804147"
                           y3="4.21544"
                           yFract="0.49945972"
                           z3="8.63533"
                           zFract="0.38862871"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18066"
                           xFract="0.49533886"
                           y3="4.20417"
                           yFract="0.49812441"
                           z3="6.32585"
                           zFract="0.28469172"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08711"
                           xFract="0.24728791"
                           y3="0.0092"
                           yFract="0.00109005"
                           z3="8.49016"
                           zFract="0.38209541"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21013"
                           xFract="0.49883057"
                           y3="6.33694"
                           yFract="0.75082227"
                           z3="4.21554"
                           zFract="0.18971827"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01265"
                           xFract="0.00149882"
                           y3="0.00811"
                           yFract="0.0009609"
                           z3="6.33994"
                           zFract="0.28532583"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31246"
                           xFract="0.7479218"
                           y3="4.21258"
                           yFract="0.49912085"
                           z3="4.21966"
                           zFract="0.18990369"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0278"
                           xFract="0.00329384"
                           y3="4.21772"
                           yFract="0.49972986"
                           z3="6.37206"
                           zFract="0.28677138"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11754"
                           xFract="0.25089336"
                           y3="4.21748"
                           yFract="0.49970142"
                           z3="4.18158"
                           zFract="0.18818992"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32652"
                           xFract="0.74958768"
                           y3="6.31951"
                           yFract="0.74875711"
                           z3="6.37578"
                           zFract="0.28693879"/>
                     <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="-0.00848"
                           xFract="-0.00100474"
                           y3="2.11776"
                           yFract="0.25091943"
                           z3="6.32118"
                           zFract="0.28448155"/>
                     <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="2.14237"
                           xFract="0.25383531"
                           y3="0.00457"
                           yFract="0.00054147"
                           z3="6.34838"
                           zFract="0.28570567"/>
                     <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="0.00115"
                           xFract="0.00013626"
                           y3="-0.04751"
                           yFract="-0.00562915"
                           z3="4.19141"
                           zFract="0.18863231"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00975"
                           xFract="0.00115521"
                           y3="0.03882"
                           yFract="0.00459953"
                           z3="8.52858"
                           zFract="0.38382448"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2467263"
                           y3="2.06311"
                           yFract="0.24444431"
                           z3="4.28866"
                           zFract="0.193009"/>
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                           xFract="0.25067417"
                           y3="2.15863"
                           yFract="0.25576185"
                           z3="8.46781"
                           zFract="0.38108956"/>
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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="0.49919787"
                           y3="2.12404"
                           yFract="0.25166351"
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                           zFract="0.28723537"/>
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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="0.74785664"
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                           yFract="0.00418957"
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                           zFract="0.28713726"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50136848"
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                           yFract="0.00463744"
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                           xFract="0.50251896"
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                           yFract="-0.00124526"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75528673"
                           y3="2.08014"
                           yFract="0.24646209"
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                           x3="6.32124"
                           xFract="0.74896209"
                           y3="2.12953"
                           yFract="0.25231398"
                           z3="8.47185"
                           zFract="0.38127138"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="0.01608"
                           xFract="0.00190521"
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                           yFract="0.74978318"
                           z3="6.31262"
                           zFract="0.28409631"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.15028"
                           xFract="0.25477251"
                           y3="4.22006"
                           yFract="0.50000711"
                           z3="6.24947"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00681991"
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                           xFract="-0.00849763"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.41">
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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="0.50478791"
                           y3="4.13786"
                           yFract="0.49026777"
                           z3="10.03228"
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                           y3="2.0996"
                           yFract="0.24876777"
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                           xFract="0.74985427"
                           y3="0.00662"
                           yFract="0.00078436"
                           z3="4.2079"
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                           xFract="0.74768128"
                           y3="2.11753"
                           yFract="0.25089218"
                           z3="6.37343"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75615403"
                           y3="4.20686"
                           yFract="0.49844313"
                           z3="8.50977"
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                           xFract="-0.00084242"
                           y3="2.12325"
                           yFract="0.25156991"
                           z3="8.43472"
                           zFract="0.37960036"/>
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                           xFract="0.49944431"
                           y3="2.0381"
                           yFract="0.24148104"
                           z3="8.42926"
                           zFract="0.37935464"/>
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                           xFract="0.00123223"
                           y3="6.34232"
                           yFract="0.75145972"
                           z3="4.22223"
                           zFract="0.19001935"/>
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                           y3="0.00136"
                           yFract="0.00016114"
                           z3="4.21034"
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                           xFract="0.00049526"
                           y3="6.32804"
                           yFract="0.74976777"
                           z3="8.45245"
                           zFract="0.38039829"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.24867062"
                           y3="2.1394"
                           yFract="0.25348341"
                           z3="6.37342"
                           zFract="0.28683258"/>
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                           xFract="0.50057701"
                           y3="2.09491"
                           yFract="0.24821209"
                           z3="4.1935"
                           zFract="0.18872637"/>
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                           xFract="0.75574763"
                           y3="0.0198"
                           yFract="0.00234597"
                           z3="8.44221"
                           zFract="0.37993744"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2489064"
                           y3="6.30223"
                           yFract="0.74670972"
                           z3="6.36072"
                           zFract="0.28626103"/>
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                           x3="4.22604"
                           xFract="0.50071564"
                           y3="-0.00599"
                           yFract="-0.00070972"
                           z3="6.36088"
                           zFract="0.28626823"/>
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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="0.49853555"
                           y3="6.33899"
                           yFract="0.75106517"
                           z3="8.48114"
                           zFract="0.38168947"/>
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                           y3="4.2200"
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                           z3="2.10979"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="2.01265"
                           xFract="0.23846564"
                           y3="4.21452"
                           yFract="0.49935071"
                           z3="8.63509"
                           zFract="0.38861791"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.17648"
                           xFract="0.4948436"
                           y3="4.20387"
                           yFract="0.49808886"
                           z3="6.33884"
                           zFract="0.28527633"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08975"
                           xFract="0.24760071"
                           y3="0.00915"
                           yFract="0.00108412"
                           z3="8.4927"
                           zFract="0.38220972"/>
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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.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>
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                           id="a1"
                           x3="4.26604"
                           xFract="0.50545498"
                           y3="4.14195"
                           yFract="0.49075237"
                           z3="10.04108"
                           zFract="0.45189379"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0075"
                           xFract="0.00088863"
                           y3="2.09889"
                           yFract="0.24868365"
                           z3="4.23144"
                           zFract="0.19043384"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32889"
                           xFract="0.74986848"
                           y3="0.0071"
                           yFract="0.00084123"
                           z3="4.2090"
                           zFract="0.18942394"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31105"
                           xFract="0.74775474"
                           y3="2.11577"
                           yFract="0.25068365"
                           z3="6.37552"
                           zFract="0.28692709"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38362"
                           xFract="0.75635308"
                           y3="4.2067"
                           yFract="0.49842417"
                           z3="8.51348"
                           zFract="0.38314491"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00725"
                           xFract="-0.000859"
                           y3="2.12444"
                           yFract="0.2517109"
                           z3="8.43734"
                           zFract="0.37971827"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21426"
                           xFract="0.49931991"
                           y3="2.03785"
                           yFract="0.24145142"
                           z3="8.43597"
                           zFract="0.37965662"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0109"
                           xFract="0.00129147"
                           y3="6.34386"
                           yFract="0.75164218"
                           z3="4.2232"
                           zFract="0.19006301"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12406"
                           xFract="0.25166588"
                           y3="0.00019"
                           yFract="0.00002251"
                           z3="4.21018"
                           zFract="0.18947705"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00289"
                           xFract="0.00034242"
                           y3="6.32627"
                           yFract="0.74955806"
                           z3="8.45417"
                           zFract="0.3804757"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09775"
                           xFract="0.24854858"
                           y3="2.13961"
                           yFract="0.25350829"
                           z3="6.37537"
                           zFract="0.28692034"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22483"
                           xFract="0.50057227"
                           y3="2.09608"
                           yFract="0.24835071"
                           z3="4.19534"
                           zFract="0.18880918"/>
                     <atom elementType="Mg"
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                           x3="6.3767"
                           xFract="0.75553318"
                           y3="0.01839"
                           yFract="0.00217891"
                           z3="8.44383"
                           zFract="0.38001035"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.10158"
                           xFract="0.24900237"
                           y3="6.30109"
                           yFract="0.74657464"
                           z3="6.36306"
                           zFract="0.28636634"/>
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                           x3="4.22692"
                           xFract="0.50081991"
                           y3="-0.00738"
                           yFract="-0.00087441"
                           z3="6.36566"
                           zFract="0.28648335"/>
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                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.20738"
                           xFract="0.49850474"
                           y3="6.34071"
                           yFract="0.75126896"
                           z3="8.48712"
                           zFract="0.3819586"/>
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="2.01438"
                           xFract="0.23867062"
                           y3="4.21408"
                           yFract="0.49929858"
                           z3="8.63497"
                           zFract="0.38861251"/>
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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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.17445"
                           xFract="0.49460308"
                           y3="4.20372"
                           yFract="0.49807109"
                           z3="6.34515"
                           zFract="0.28556031"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="a32"
                           x3="2.09103"
                           xFract="0.24775237"
                           y3="0.00912"
                           yFract="0.00108057"
                           z3="8.49394"
                           zFract="0.38226553"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20936"
                           xFract="0.49873934"
                           y3="6.33161"
                           yFract="0.75019076"
                           z3="4.22417"
                           zFract="0.19010666"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00088507"
                           y3="0.0101"
                           yFract="0.00119668"
                           z3="6.34678"
                           zFract="0.28563366"/>
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                           xFract="0.74727844"
                           y3="4.21217"
                           yFract="0.49907227"
                           z3="4.22177"
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                           y3="4.21577"
                           yFract="0.49949882"
                           z3="6.37928"
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                           z3="4.19277"
                           zFract="0.18869352"/>
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                           y3="6.3212"
                           yFract="0.74895735"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.27065"
                           xFract="0.50600118"
                           y3="4.14457"
                           yFract="0.4910628"
                           z3="10.05536"
                           zFract="0.45253645"/>
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                           x3="0.00749"
                           xFract="0.00088744"
                           y3="2.09883"
                           yFract="0.24867654"
                           z3="4.23248"
                           zFract="0.19048065"/>
                     <atom elementType="Ni"
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                           x3="6.32822"
                           xFract="0.7497891"
                           y3="0.00701"
                           yFract="0.00083057"
                           z3="4.20941"
                           zFract="0.18944239"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31004"
                           xFract="0.74763507"
                           y3="2.1164"
                           yFract="0.25075829"
                           z3="6.37829"
                           zFract="0.28705176"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38413"
                           xFract="0.75641351"
                           y3="4.20644"
                           yFract="0.49839336"
                           z3="8.51709"
                           zFract="0.38330738"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00768"
                           xFract="-0.00090995"
                           y3="2.12471"
                           yFract="0.25174289"
                           z3="8.43892"
                           zFract="0.37978938"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21379"
                           xFract="0.49926422"
                           y3="2.03846"
                           yFract="0.2415237"
                           z3="8.44077"
                           zFract="0.37987264"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01064"
                           xFract="0.00126066"
                           y3="6.34408"
                           yFract="0.75166825"
                           z3="4.22441"
                           zFract="0.19011746"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12417"
                           xFract="0.25167891"
                           y3="0.00038"
                           yFract="0.00004502"
                           z3="4.21128"
                           zFract="0.18952655"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00234"
                           xFract="0.00027725"
                           y3="6.32527"
                           yFract="0.74943957"
                           z3="8.45702"
                           zFract="0.38060396"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09767"
                           xFract="0.2485391"
                           y3="2.13916"
                           yFract="0.25345498"
                           z3="6.37743"
                           zFract="0.28701305"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22439"
                           xFract="0.50052014"
                           y3="2.09612"
                           yFract="0.24835545"
                           z3="4.19621"
                           zFract="0.18884833"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37653"
                           xFract="0.75551303"
                           y3="0.01851"
                           yFract="0.00219313"
                           z3="8.44707"
                           zFract="0.38015617"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10103"
                           xFract="0.2489372"
                           y3="6.30086"
                           yFract="0.74654739"
                           z3="6.36598"
                           zFract="0.28649775"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22577"
                           xFract="0.50068365"
                           y3="-0.00704"
                           yFract="-0.00083412"
                           z3="6.36785"
                           zFract="0.28658191"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20677"
                           xFract="0.49843246"
                           y3="6.34092"
                           yFract="0.75129384"
                           z3="8.49255"
                           zFract="0.38220297"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01585"
                           xFract="0.23884479"
                           y3="4.21377"
                           yFract="0.49926185"
                           z3="8.63712"
                           zFract="0.38870927"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17529"
                           xFract="0.49470261"
                           y3="4.2031"
                           yFract="0.49799763"
                           z3="6.34981"
                           zFract="0.28577003"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08985"
                           xFract="0.24761256"
                           y3="0.0090"
                           yFract="0.00106635"
                           z3="8.49577"
                           zFract="0.38234788"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20924"
                           xFract="0.49872512"
                           y3="6.33143"
                           yFract="0.75016943"
                           z3="4.22544"
                           zFract="0.19016382"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00716"
                           xFract="0.00084834"
                           y3="0.00949"
                           yFract="0.00112441"
                           z3="6.34772"
                           zFract="0.28567597"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30678"
                           xFract="0.74724882"
                           y3="4.21223"
                           yFract="0.49907938"
                           z3="4.22286"
                           zFract="0.1900477"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02475"
                           xFract="0.00293246"
                           y3="4.21605"
                           yFract="0.49953199"
                           z3="6.38128"
                           zFract="0.28718632"/>
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                           id="a40"
                           x3="2.12179"
                           xFract="0.25139692"
                           y3="4.2202"
                           yFract="0.5000237"
                           z3="4.19392"
                           zFract="0.18874527"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32191"
                           xFract="0.74904147"
                           y3="6.32045"
                           yFract="0.74886848"
                           z3="6.3870"
                           zFract="0.28744374"/>
                     <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="-0.01251"
                           xFract="-0.00148223"
                           y3="2.11756"
                           yFract="0.25089573"
                           z3="6.32537"
                           zFract="0.28467012"/>
                     <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="2.14391"
                           xFract="0.25401777"
                           y3="0.00453"
                           yFract="0.00053673"
                           z3="6.34979"
                           zFract="0.28576913"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00026"
                           xFract="0.00003081"
                           y3="-0.05294"
                           yFract="-0.00627251"
                           z3="4.19555"
                           zFract="0.18881863"/>
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                           xFract="0.00138744"
                           y3="0.03895"
                           yFract="0.00461493"
                           z3="8.52858"
                           zFract="0.38382448"/>
                     <atom elementType="O"
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                           x3="2.1100"
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                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a40" order="S"/>
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                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
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                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27417"
                           xFract="0.50641825"
                           y3="4.14688"
                           yFract="0.49133649"
                           z3="10.06418"
                           zFract="0.45293339"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00755"
                           xFract="0.00089455"
                           y3="2.09887"
                           yFract="0.24868128"
                           z3="4.23336"
                           zFract="0.19052025"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32759"
                           xFract="0.74971445"
                           y3="0.00688"
                           yFract="0.00081517"
                           z3="4.20969"
                           zFract="0.189455"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30906"
                           xFract="0.74751896"
                           y3="2.1171"
                           yFract="0.25084123"
                           z3="6.38057"
                           zFract="0.28715437"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38434"
                           xFract="0.75643839"
                           y3="4.20625"
                           yFract="0.49837085"
                           z3="8.51992"
                           zFract="0.38343474"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00805"
                           xFract="-0.00095379"
                           y3="2.12477"
                           yFract="0.25175"
                           z3="8.44004"
                           zFract="0.37983978"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21351"
                           xFract="0.49923104"
                           y3="2.03901"
                           yFract="0.24158886"
                           z3="8.44429"
                           zFract="0.38003105"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01033"
                           xFract="0.00122393"
                           y3="6.34405"
                           yFract="0.75166469"
                           z3="4.2254"
                           zFract="0.19016202"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12433"
                           xFract="0.25169787"
                           y3="0.00067"
                           yFract="0.00007938"
                           z3="4.21231"
                           zFract="0.18957291"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00199"
                           xFract="0.00023578"
                           y3="6.32463"
                           yFract="0.74936374"
                           z3="8.45944"
                           zFract="0.38071287"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.0977"
                           xFract="0.24854265"
                           y3="2.13874"
                           yFract="0.25340521"
                           z3="6.37908"
                           zFract="0.28708731"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22402"
                           xFract="0.5004763"
                           y3="2.09599"
                           yFract="0.24834005"
                           z3="4.19678"
                           zFract="0.18887399"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37661"
                           xFract="0.75552251"
                           y3="0.0188"
                           yFract="0.00222749"
                           z3="8.44981"
                           zFract="0.38027948"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10044"
                           xFract="0.2488673"
                           y3="6.30076"
                           yFract="0.74653555"
                           z3="6.36834"
                           zFract="0.28660396"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22466"
                           xFract="0.50055213"
                           y3="-0.00659"
                           yFract="-0.00078081"
                           z3="6.36932"
                           zFract="0.28664806"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20625"
                           xFract="0.49837085"
                           y3="6.34093"
                           yFract="0.75129502"
                           z3="8.49667"
                           zFract="0.38238839"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01693"
                           xFract="0.23897275"
                           y3="4.21355"
                           yFract="0.49923578"
                           z3="8.63916"
                           zFract="0.38880108"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17629"
                           xFract="0.49482109"
                           y3="4.2026"
                           yFract="0.49793839"
                           z3="6.35321"
                           zFract="0.28592304"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08859"
                           xFract="0.24746327"
                           y3="0.00889"
                           yFract="0.00105332"
                           z3="8.49732"
                           zFract="0.38241764"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20916"
                           xFract="0.49871564"
                           y3="6.33151"
                           yFract="0.75017891"
                           z3="4.22625"
                           zFract="0.19020027"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00706"
                           xFract="0.00083649"
                           y3="0.00886"
                           yFract="0.00104976"
                           z3="6.3483"
                           zFract="0.28570207"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30682"
                           xFract="0.74725355"
                           y3="4.21231"
                           yFract="0.49908886"
                           z3="4.22375"
                           zFract="0.19008776"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02351"
                           xFract="0.00278555"
                           y3="4.21637"
                           yFract="0.49956991"
                           z3="6.38277"
                           zFract="0.28725338"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12162"
                           xFract="0.25137678"
                           y3="4.22009"
                           yFract="0.50001066"
                           z3="4.19453"
                           zFract="0.18877273"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32166"
                           xFract="0.74901185"
                           y3="6.31973"
                           yFract="0.74878318"
                           z3="6.38902"
                           zFract="0.28753465"/>
                     <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="-0.01297"
                           xFract="-0.00153673"
                           y3="2.11746"
                           yFract="0.25088389"
                           z3="6.32673"
                           zFract="0.28473132"/>
                     <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="2.14378"
                           xFract="0.25400237"
                           y3="0.00417"
                           yFract="0.00049408"
                           z3="6.35157"
                           zFract="0.28584923"/>
                     <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="0.00008"
                           xFract="0.00000948"
                           y3="-0.05345"
                           yFract="-0.00633294"
                           z3="4.19666"
                           zFract="0.18886859"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01159"
                           xFract="0.00137322"
                           y3="0.03883"
                           yFract="0.00460071"
                           z3="8.5291"
                           zFract="0.38384788"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.246641"
                           y3="2.06483"
                           yFract="0.2446481"
                           z3="4.29553"
                           zFract="0.19331818"/>
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                           x3="2.11038"
                           xFract="0.25004502"
                           y3="2.15979"
                           yFract="0.25589929"
                           z3="8.47902"
                           zFract="0.38159406"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49913626"
                           y3="2.12628"
                           yFract="0.25192891"
                           z3="6.40652"
                           zFract="0.28832223"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7470782"
                           y3="0.0330"
                           yFract="0.00390995"
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                           zFract="0.28755671"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50122986"
                           y3="0.03724"
                           yFract="0.00441232"
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                           zFract="0.194527"/>
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                           xFract="0.50133057"
                           y3="-0.00516"
                           yFract="-0.00061137"
                           z3="8.52102"
                           zFract="0.38348425"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.37195"
                           xFract="0.75497038"
                           y3="2.08339"
                           yFract="0.24684716"
                           z3="4.30919"
                           zFract="0.19393294"/>
                     <atom elementType="O"
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                           x3="6.31823"
                           xFract="0.74860545"
                           y3="2.12594"
                           yFract="0.25188863"
                           z3="8.49402"
                           zFract="0.38226913"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01205"
                           xFract="0.00142773"
                           y3="6.32922"
                           yFract="0.74990758"
                           z3="6.32698"
                           zFract="0.28474257"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.15084"
                           xFract="0.25483886"
                           y3="4.21656"
                           yFract="0.49959242"
                           z3="6.2683"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.46">
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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="0.0000"
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                           yFract="0.0000"
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                           y3="2.13795"
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                           y3="0.01953"
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                           yFract="0.74652962"
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                           yFract="0.5000"
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                           z3="0.0000"
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                           y3="4.21318"
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.20168"
                           yFract="0.49782938"
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                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" 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>
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                           id="a1"
                           x3="4.29247"
                           xFract="0.50858649"
                           y3="4.16003"
                           yFract="0.49289455"
                           z3="10.1022"
                           zFract="0.45464446"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00808"
                           xFract="0.00095735"
                           y3="2.09945"
                           yFract="0.24875"
                           z3="4.23832"
                           zFract="0.19074347"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3239"
                           xFract="0.74927725"
                           y3="0.00593"
                           yFract="0.00070261"
                           z3="4.21108"
                           zFract="0.18951755"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30323"
                           xFract="0.7468282"
                           y3="2.12165"
                           yFract="0.25138033"
                           z3="6.3930"
                           zFract="0.28771377"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38479"
                           xFract="0.75649171"
                           y3="4.2053"
                           yFract="0.49825829"
                           z3="8.53498"
                           zFract="0.38411251"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01017"
                           xFract="-0.00120498"
                           y3="2.1245"
                           yFract="0.25171801"
                           z3="8.44552"
                           zFract="0.38008641"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21236"
                           xFract="0.49909479"
                           y3="2.04218"
                           yFract="0.24196445"
                           z3="8.4621"
                           zFract="0.38083258"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00832"
                           xFract="0.00098578"
                           y3="6.34311"
                           yFract="0.75155332"
                           z3="4.23082"
                           zFract="0.19040594"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12551"
                           xFract="0.25183768"
                           y3="0.00279"
                           yFract="0.00033057"
                           z3="4.21835"
                           zFract="0.18984473"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00043"
                           xFract="0.00005095"
                           y3="6.32178"
                           yFract="0.74902607"
                           z3="8.47295"
                           zFract="0.38132088"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09822"
                           xFract="0.24860427"
                           y3="2.13635"
                           yFract="0.25312204"
                           z3="6.38787"
                           zFract="0.2874829"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22194"
                           xFract="0.50022986"
                           y3="2.09474"
                           yFract="0.24819194"
                           z3="4.19943"
                           zFract="0.18899325"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3779"
                           xFract="0.75567536"
                           y3="0.02101"
                           yFract="0.00248934"
                           z3="8.46506"
                           zFract="0.3809658"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09675"
                           xFract="0.24843009"
                           y3="6.3006"
                           yFract="0.74651659"
                           z3="6.38107"
                           zFract="0.28717687"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21791"
                           xFract="0.49975237"
                           y3="-0.00353"
                           yFract="-0.00041825"
                           z3="6.37614"
                           zFract="0.286955"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20341"
                           xFract="0.49803436"
                           y3="6.34042"
                           yFract="0.7512346"
                           z3="8.51805"
                           zFract="0.38335059"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.02236"
                           xFract="0.23961611"
                           y3="4.21244"
                           yFract="0.49910427"
                           z3="8.65124"
                           zFract="0.38934473"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18277"
                           xFract="0.49558886"
                           y3="4.19985"
                           yFract="0.49761256"
                           z3="6.37027"
                           zFract="0.28669082"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08067"
                           xFract="0.24652488"
                           y3="0.00825"
                           yFract="0.00097749"
                           z3="8.50603"
                           zFract="0.38280963"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20876"
                           xFract="0.49866825"
                           y3="6.33271"
                           yFract="0.75032109"
                           z3="4.22987"
                           zFract="0.19036319"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.00702"
                           xFract="0.00083175"
                           y3="0.00493"
                           yFract="0.00058412"
                           z3="6.35078"
                           zFract="0.28581368"/>
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                           x3="6.30782"
                           xFract="0.74737204"
                           y3="4.21274"
                           yFract="0.49913981"
                           z3="4.22861"
                           zFract="0.19030648"/>
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                           id="a39"
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                           xFract="0.00197986"
                           y3="4.21847"
                           yFract="0.49981872"
                           z3="6.39035"
                           zFract="0.28759451"/>
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                           x3="2.12005"
                           xFract="0.25119076"
                           y3="4.21915"
                           yFract="0.49989929"
                           z3="4.1967"
                           zFract="0.18887039"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32065"
                           xFract="0.74889218"
                           y3="6.31545"
                           yFract="0.74827607"
                           z3="6.39977"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="-0.00179384"
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                           yFract="0.25081635"
                           z3="6.33439"
                           zFract="0.28507606"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2538827"
                           y3="0.00196"
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                           yFract="0.0000"
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                           xFract="0.00124645"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="4.31687"
                           xFract="0.51147749"
                           y3="4.17756"
                           yFract="0.49497156"
                           z3="10.15289"
                           zFract="0.45692574"/>
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                           x3="0.00879"
                           xFract="0.00104147"
                           y3="2.10023"
                           yFract="0.24884242"
                           z3="4.24493"
                           zFract="0.19104095"/>
                     <atom elementType="Ni"
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                           x3="6.31898"
                           xFract="0.74869431"
                           y3="0.00467"
                           yFract="0.00055332"
                           z3="4.21292"
                           zFract="0.18960036"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.29545"
                           xFract="0.7459064"
                           y3="2.12772"
                           yFract="0.25209953"
                           z3="6.40958"
                           zFract="0.28845995"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.38539"
                           xFract="0.7565628"
                           y3="4.20404"
                           yFract="0.498109"
                           z3="8.55505"
                           zFract="0.38501575"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01301"
                           xFract="-0.00154147"
                           y3="2.12414"
                           yFract="0.25167536"
                           z3="8.45283"
                           zFract="0.38041539"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21084"
                           xFract="0.49891469"
                           y3="2.0464"
                           yFract="0.24246445"
                           z3="8.48584"
                           zFract="0.38190099"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00565"
                           xFract="0.00066943"
                           y3="6.34186"
                           yFract="0.75140521"
                           z3="4.23804"
                           zFract="0.19073087"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12707"
                           xFract="0.25202251"
                           y3="0.0056"
                           yFract="0.00066351"
                           z3="4.22641"
                           zFract="0.19020747"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00164"
                           xFract="-0.00019431"
                           y3="6.31799"
                           yFract="0.74857701"
                           z3="8.49097"
                           zFract="0.38213186"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.0989"
                           xFract="0.24868483"
                           y3="2.13316"
                           yFract="0.25274408"
                           z3="6.3996"
                           zFract="0.2880108"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21917"
                           xFract="0.49990166"
                           y3="2.09308"
                           yFract="0.24799526"
                           z3="4.20297"
                           zFract="0.18915257"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37962"
                           xFract="0.75587915"
                           y3="0.02396"
                           yFract="0.00283886"
                           z3="8.48541"
                           zFract="0.38188164"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09184"
                           xFract="0.24784834"
                           y3="6.30037"
                           yFract="0.74648934"
                           z3="6.39805"
                           zFract="0.28794104"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20893"
                           xFract="0.49868839"
                           y3="0.00055"
                           yFract="0.00006517"
                           z3="6.38525"
                           zFract="0.28736499"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19961"
                           xFract="0.49758412"
                           y3="6.33974"
                           yFract="0.75115403"
                           z3="8.54655"
                           zFract="0.38463321"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.02961"
                           xFract="0.24047512"
                           y3="4.21096"
                           yFract="0.49892891"
                           z3="8.66734"
                           zFract="0.39006931"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.19141"
                           xFract="0.49661256"
                           y3="4.19619"
                           yFract="0.49717891"
                           z3="6.39301"
                           zFract="0.28771422"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0701"
                           xFract="0.24527251"
                           y3="0.00738"
                           yFract="0.00087441"
                           z3="8.51765"
                           zFract="0.38333258"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20822"
                           xFract="0.49860427"
                           y3="6.33431"
                           yFract="0.75051066"
                           z3="4.2347"
                           zFract="0.19058056"/>
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                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00698"
                           xFract="0.00082701"
                           y3="-0.0003"
                           yFract="-0.00003555"
                           z3="6.35409"
                           zFract="0.28596265"/>
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                           id="a38"
                           x3="6.30917"
                           xFract="0.74753199"
                           y3="4.21333"
                           yFract="0.49920972"
                           z3="4.23509"
                           zFract="0.19059811"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00763"
                           xFract="0.00090403"
                           y3="4.22126"
                           yFract="0.50014929"
                           z3="6.40046"
                           zFract="0.2880495"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11794"
                           xFract="0.25094076"
                           y3="4.2179"
                           yFract="0.49975118"
                           z3="4.19959"
                           zFract="0.18900045"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31931"
                           xFract="0.74873341"
                           y3="6.30975"
                           yFract="0.74760071"
                           z3="6.4141"
                           zFract="0.28866337"/>
                     <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="-0.01803"
                           xFract="-0.00213626"
                           y3="2.11613"
                           yFract="0.2507263"
                           z3="6.34461"
                           zFract="0.285536"/>
                     <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="2.14142"
                           xFract="0.25372275"
                           y3="-0.00098"
                           yFract="-0.00011611"
                           z3="6.37635"
                           zFract="0.28696445"/>
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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="-0.00025711"
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                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a26 a59" order="S"/>
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                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.29975"
                           xFract="0.50944905"
                           y3="4.16598"
                           yFract="0.49359953"
                           z3="10.11291"
                           zFract="0.45512646"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00767"
                           xFract="0.00090877"
                           y3="2.09985"
                           yFract="0.24879739"
                           z3="4.24122"
                           zFract="0.19087399"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32256"
                           xFract="0.74911848"
                           y3="0.00564"
                           yFract="0.00066825"
                           z3="4.21297"
                           zFract="0.18960261"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30163"
                           xFract="0.74663863"
                           y3="2.12128"
                           yFract="0.25133649"
                           z3="6.39821"
                           zFract="0.28794824"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38411"
                           xFract="0.75641114"
                           y3="4.20541"
                           yFract="0.49827133"
                           z3="8.54205"
                           zFract="0.38443069"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0110"
                           xFract="-0.00130332"
                           y3="2.12382"
                           yFract="0.25163744"
                           z3="8.44776"
                           zFract="0.38018722"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21199"
                           xFract="0.49905095"
                           y3="2.0425"
                           yFract="0.24200237"
                           z3="8.46936"
                           zFract="0.38115932"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00767"
                           xFract="0.00090877"
                           y3="6.34272"
                           yFract="0.75150711"
                           z3="4.23329"
                           zFract="0.1905171"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12599"
                           xFract="0.25189455"
                           y3="0.00311"
                           yFract="0.00036848"
                           z3="4.22108"
                           zFract="0.1899676"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00039"
                           xFract="-0.00004621"
                           y3="6.32128"
                           yFract="0.74896682"
                           z3="8.47908"
                           zFract="0.38159676"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09776"
                           xFract="0.24854976"
                           y3="2.13634"
                           yFract="0.25312085"
                           z3="6.39209"
                           zFract="0.28767282"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22152"
                           xFract="0.50018009"
                           y3="2.09431"
                           yFract="0.248141"
                           z3="4.20019"
                           zFract="0.18902745"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37826"
                           xFract="0.75571801"
                           y3="0.02164"
                           yFract="0.00256398"
                           z3="8.47125"
                           zFract="0.38124437"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09583"
                           xFract="0.24832109"
                           y3="6.29971"
                           yFract="0.74641114"
                           z3="6.38638"
                           zFract="0.28741584"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21644"
                           xFract="0.4995782"
                           y3="-0.00316"
                           yFract="-0.00037441"
                           z3="6.38097"
                           zFract="0.28717237"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20262"
                           xFract="0.49794076"
                           y3="6.34035"
                           yFract="0.7512263"
                           z3="8.52592"
                           zFract="0.38370477"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.02407"
                           xFract="0.23981872"
                           y3="4.2119"
                           yFract="0.49904028"
                           z3="8.65744"
                           zFract="0.38962376"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18367"
                           xFract="0.4956955"
                           y3="4.19981"
                           yFract="0.49760782"
                           z3="6.37603"
                           zFract="0.28695005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07766"
                           xFract="0.24616825"
                           y3="0.00794"
                           yFract="0.00094076"
                           z3="8.51071"
                           zFract="0.38302025"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20827"
                           xFract="0.49861019"
                           y3="6.33335"
                           yFract="0.75039692"
                           z3="4.23147"
                           zFract="0.19043519"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00583"
                           xFract="0.00069076"
                           y3="0.00345"
                           yFract="0.00040877"
                           z3="6.35188"
                           zFract="0.28586319"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30838"
                           xFract="0.74743839"
                           y3="4.21262"
                           yFract="0.49912559"
                           z3="4.23015"
                           zFract="0.19037579"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01495"
                           xFract="0.00177133"
                           y3="4.21886"
                           yFract="0.49986493"
                           z3="6.39365"
                           zFract="0.28774302"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11951"
                           xFract="0.25112678"
                           y3="4.2189"
                           yFract="0.49986967"
                           z3="4.19828"
                           zFract="0.18894149"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31961"
                           xFract="0.74876896"
                           y3="6.31492"
                           yFract="0.74821327"
                           z3="6.40525"
                           zFract="0.28826508"/>
                     <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="-0.01591"
                           xFract="-0.00188507"
                           y3="2.1168"
                           yFract="0.25080569"
                           z3="6.3381"
                           zFract="0.28524302"/>
                     <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="2.14226"
                           xFract="0.25382227"
                           y3="0.00132"
                           yFract="0.0001564"
                           z3="6.36717"
                           zFract="0.28655131"/>
                     <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="-0.00121"
                           xFract="-0.00014336"
                           y3="-0.05684"
                           yFract="-0.0067346"
                           z3="4.20474"
                           zFract="0.18923222"/>
                     <atom elementType="O"
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                           x3="0.00964"
                           xFract="0.00114218"
                           y3="0.03784"
                           yFract="0.00448341"
                           z3="8.5349"
                           zFract="0.38410891"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24620142"
                           y3="2.06566"
                           yFract="0.24474645"
                           z3="4.30772"
                           zFract="0.19386679"/>
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                           xFract="0.24919668"
                           y3="2.1582"
                           yFract="0.2557109"
                           z3="8.49119"
                           zFract="0.38214176"/>
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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="0.49900948"
                           y3="2.13587"
                           yFract="0.25306517"
                           z3="6.43254"
                           zFract="0.28949325"/>
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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="0.74624645"
                           y3="0.02658"
                           yFract="0.00314929"
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                           zFract="0.28851755"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.5012109"
                           y3="0.03754"
                           yFract="0.00444787"
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                           xFract="0.50125592"
                           y3="-0.00826"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.37354"
                           xFract="0.75515877"
                           y3="2.08136"
                           yFract="0.24660664"
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                           zFract="0.19461386"/>
                     <atom elementType="O"
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                           x3="6.3195"
                           xFract="0.74875592"
                           y3="2.12384"
                           yFract="0.25163981"
                           z3="8.51539"
                           zFract="0.38323087"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00098223"
                           y3="6.32613"
                           yFract="0.74954147"
                           z3="6.34379"
                           zFract="0.2854991"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="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>
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                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.30024"
                           xFract="0.50950711"
                           y3="4.16624"
                           yFract="0.49363033"
                           z3="10.11616"
                           zFract="0.45527273"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00684"
                           xFract="0.00081043"
                           y3="2.10007"
                           yFract="0.24882346"
                           z3="4.24261"
                           zFract="0.19093654"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32264"
                           xFract="0.74912796"
                           y3="0.00571"
                           yFract="0.00067654"
                           z3="4.21499"
                           zFract="0.18969352"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30244"
                           xFract="0.7467346"
                           y3="2.11841"
                           yFract="0.25099645"
                           z3="6.3990"
                           zFract="0.2879838"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.38277"
                           xFract="0.75625237"
                           y3="4.20607"
                           yFract="0.49834953"
                           z3="8.54408"
                           zFract="0.38452205"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01102"
                           xFract="-0.00130569"
                           y3="2.12299"
                           yFract="0.2515391"
                           z3="8.44811"
                           zFract="0.38020297"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21213"
                           xFract="0.49906754"
                           y3="2.0413"
                           yFract="0.24186019"
                           z3="8.47001"
                           zFract="0.38118857"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00781"
                           xFract="0.00092536"
                           y3="6.34269"
                           yFract="0.75150355"
                           z3="4.23393"
                           zFract="0.1905459"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1260"
                           xFract="0.25189573"
                           y3="0.00245"
                           yFract="0.00029028"
                           z3="4.22182"
                           zFract="0.1900009"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00069"
                           xFract="-0.00008175"
                           y3="6.3221"
                           yFract="0.74906398"
                           z3="8.48053"
                           zFract="0.38166202"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09686"
                           xFract="0.24844313"
                           y3="2.13758"
                           yFract="0.25326777"
                           z3="6.39342"
                           zFract="0.28773267"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22203"
                           xFract="0.50024052"
                           y3="2.09437"
                           yFract="0.2481481"
                           z3="4.19991"
                           zFract="0.18901485"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37809"
                           xFract="0.75569787"
                           y3="0.02135"
                           yFract="0.00252962"
                           z3="8.47197"
                           zFract="0.38127678"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09644"
                           xFract="0.24839336"
                           y3="6.29855"
                           yFract="0.7462737"
                           z3="6.38709"
                           zFract="0.28744779"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2179"
                           xFract="0.49975118"
                           y3="-0.00424"
                           yFract="-0.00050237"
                           z3="6.38422"
                           zFract="0.28731863"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20304"
                           xFract="0.49799052"
                           y3="6.34028"
                           yFract="0.75121801"
                           z3="8.52563"
                           zFract="0.38369172"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.02352"
                           xFract="0.23975355"
                           y3="4.21171"
                           yFract="0.49901777"
                           z3="8.66009"
                           zFract="0.38974302"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18145"
                           xFract="0.49543246"
                           y3="4.20116"
                           yFract="0.49776777"
                           z3="6.37483"
                           zFract="0.28689604"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07767"
                           xFract="0.24616943"
                           y3="0.00785"
                           yFract="0.00093009"
                           z3="8.51277"
                           zFract="0.38311296"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20779"
                           xFract="0.49855332"
                           y3="6.33366"
                           yFract="0.75043365"
                           z3="4.23172"
                           zFract="0.19044644"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00422"
                           xFract="0.0005"
                           y3="0.00342"
                           yFract="0.00040521"
                           z3="6.35217"
                           zFract="0.28587624"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30859"
                           xFract="0.74746327"
                           y3="4.2122"
                           yFract="0.49907583"
                           z3="4.22977"
                           zFract="0.19035869"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01617"
                           xFract="0.00191588"
                           y3="4.21828"
                           yFract="0.49979621"
                           z3="6.39441"
                           zFract="0.28777723"/>
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                           id="a40"
                           x3="2.11963"
                           xFract="0.251141"
                           y3="4.21902"
                           yFract="0.49988389"
                           z3="4.19933"
                           zFract="0.18898875"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31872"
                           xFract="0.74866351"
                           y3="6.31642"
                           yFract="0.748391"
                           z3="6.40729"
                           zFract="0.28835689"/>
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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="-0.01584"
                           xFract="-0.00187678"
                           y3="2.11697"
                           yFract="0.25082583"
                           z3="6.33935"
                           zFract="0.28529928"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.25379147"
                           y3="0.00157"
                           yFract="0.00018602"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00013744"
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                           zFract="0.18922052"/>
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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.53">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.5096327"
                           y3="4.16674"
                           yFract="0.49368957"
                           z3="10.12364"
                           zFract="0.45560936"/>
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                           xFract="0.00059005"
                           y3="2.10058"
                           yFract="0.24888389"
                           z3="4.2457"
                           zFract="0.19107561"/>
                     <atom elementType="Ni"
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                           x3="6.32281"
                           xFract="0.7491481"
                           y3="0.00587"
                           yFract="0.0006955"
                           z3="4.2195"
                           zFract="0.18989649"/>
                     <atom elementType="Ni"
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                           x3="6.30428"
                           xFract="0.74695261"
                           y3="2.1120"
                           yFract="0.25023697"
                           z3="6.40074"
                           zFract="0.28806211"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.37977"
                           xFract="0.75589692"
                           y3="4.20753"
                           yFract="0.49852251"
                           z3="8.54858"
                           zFract="0.38472457"/>
                     <atom elementType="Ni"
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                           x3="-0.01107"
                           xFract="-0.00131161"
                           y3="2.12114"
                           yFract="0.25131991"
                           z3="8.4489"
                           zFract="0.38023852"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21244"
                           xFract="0.49910427"
                           y3="2.03861"
                           yFract="0.24154147"
                           z3="8.47143"
                           zFract="0.38125248"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00813"
                           xFract="0.00096327"
                           y3="6.34264"
                           yFract="0.75149763"
                           z3="4.23534"
                           zFract="0.19060936"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12603"
                           xFract="0.25189929"
                           y3="0.00097"
                           yFract="0.00011493"
                           z3="4.22348"
                           zFract="0.19007561"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00135"
                           xFract="-0.00015995"
                           y3="6.32396"
                           yFract="0.74928436"
                           z3="8.48374"
                           zFract="0.38180648"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09485"
                           xFract="0.24820498"
                           y3="2.14037"
                           yFract="0.25359834"
                           z3="6.39636"
                           zFract="0.28786499"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22319"
                           xFract="0.50037796"
                           y3="2.09451"
                           yFract="0.24816469"
                           z3="4.19929"
                           zFract="0.18898695"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3777"
                           xFract="0.75565166"
                           y3="0.0207"
                           yFract="0.00245261"
                           z3="8.47353"
                           zFract="0.38134698"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09782"
                           xFract="0.24855687"
                           y3="6.29596"
                           yFract="0.74596682"
                           z3="6.38868"
                           zFract="0.28751935"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2212"
                           xFract="0.50014218"
                           y3="-0.00667"
                           yFract="-0.00079028"
                           z3="6.39146"
                           zFract="0.28764446"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20401"
                           xFract="0.49810545"
                           y3="6.34012"
                           yFract="0.75119905"
                           z3="8.52495"
                           zFract="0.38366112"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="2.02228"
                           xFract="0.23960664"
                           y3="4.2113"
                           yFract="0.49896919"
                           z3="8.6660"
                           zFract="0.390009"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17648"
                           xFract="0.4948436"
                           y3="4.20417"
                           yFract="0.49812441"
                           z3="6.37212"
                           zFract="0.28677408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07771"
                           xFract="0.24617417"
                           y3="0.00765"
                           yFract="0.0009064"
                           z3="8.51736"
                           zFract="0.38331953"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20671"
                           xFract="0.49842536"
                           y3="6.33435"
                           yFract="0.7505154"
                           z3="4.23229"
                           zFract="0.1904721"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00061"
                           xFract="0.00007227"
                           y3="0.00335"
                           yFract="0.00039692"
                           z3="6.3528"
                           zFract="0.28590459"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30905"
                           xFract="0.74751777"
                           y3="4.21126"
                           yFract="0.49896445"
                           z3="4.22891"
                           zFract="0.19031998"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01893"
                           xFract="0.00224289"
                           y3="4.21696"
                           yFract="0.49963981"
                           z3="6.39612"
                           zFract="0.28785419"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11989"
                           xFract="0.2511718"
                           y3="4.21929"
                           yFract="0.49991588"
                           z3="4.20167"
                           zFract="0.18909406"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31673"
                           xFract="0.74842773"
                           y3="6.31979"
                           yFract="0.74879028"
                           z3="6.41185"
                           zFract="0.28856211"/>
                     <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="-0.01568"
                           xFract="-0.00185782"
                           y3="2.11736"
                           yFract="0.25087204"
                           z3="6.34213"
                           zFract="0.28542439"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25372275"
                           y3="0.00212"
                           yFract="0.00025118"
                           z3="6.37199"
                           zFract="0.28676823"/>
                     <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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                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
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                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
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                     <bond atomRefs2="a24 a51" order="S"/>
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                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" 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.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.30077"
                           xFract="0.50956991"
                           y3="4.16653"
                           yFract="0.49366469"
                           z3="10.13323"
                           zFract="0.45604095"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00503"
                           xFract="0.00059597"
                           y3="2.10084"
                           yFract="0.24891469"
                           z3="4.24844"
                           zFract="0.19119892"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32228"
                           xFract="0.74908531"
                           y3="0.00534"
                           yFract="0.0006327"
                           z3="4.2226"
                           zFract="0.190036"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30223"
                           xFract="0.74670972"
                           y3="2.11611"
                           yFract="0.25072393"
                           z3="6.40499"
                           zFract="0.28825338"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37848"
                           xFract="0.75574408"
                           y3="4.20812"
                           yFract="0.49859242"
                           z3="8.55181"
                           zFract="0.38486994"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01179"
                           xFract="-0.00139692"
                           y3="2.12017"
                           yFract="0.25120498"
                           z3="8.45287"
                           zFract="0.38041719"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21336"
                           xFract="0.49921327"
                           y3="2.03871"
                           yFract="0.24155332"
                           z3="8.46846"
                           zFract="0.38111881"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00716"
                           xFract="0.00084834"
                           y3="6.34188"
                           yFract="0.75140758"
                           z3="4.23819"
                           zFract="0.19073762"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12601"
                           xFract="0.25189692"
                           y3="0.00168"
                           yFract="0.00019905"
                           z3="4.22879"
                           zFract="0.19031458"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00019"
                           xFract="-0.00002251"
                           y3="6.32576"
                           yFract="0.74949763"
                           z3="8.48767"
                           zFract="0.38198335"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09569"
                           xFract="0.2483045"
                           y3="2.14018"
                           yFract="0.25357583"
                           z3="6.39949"
                           zFract="0.28800585"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22371"
                           xFract="0.50043957"
                           y3="2.09392"
                           yFract="0.24809479"
                           z3="4.20076"
                           zFract="0.18905311"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37883"
                           xFract="0.75578555"
                           y3="0.02173"
                           yFract="0.00257464"
                           z3="8.47962"
                           zFract="0.38162106"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0962"
                           xFract="0.24836493"
                           y3="6.29629"
                           yFract="0.74600592"
                           z3="6.39145"
                           zFract="0.28764401"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21892"
                           xFract="0.49987204"
                           y3="-0.0061"
                           yFract="-0.00072275"
                           z3="6.39571"
                           zFract="0.28783573"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2044"
                           xFract="0.49815166"
                           y3="6.33653"
                           yFract="0.7507737"
                           z3="8.52518"
                           zFract="0.38367147"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01869"
                           xFract="0.23918128"
                           y3="4.2108"
                           yFract="0.49890995"
                           z3="8.67864"
                           zFract="0.39057786"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17631"
                           xFract="0.49482346"
                           y3="4.20284"
                           yFract="0.49796682"
                           z3="6.36619"
                           zFract="0.2865072"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07588"
                           xFract="0.24595735"
                           y3="0.00708"
                           yFract="0.00083886"
                           z3="8.52206"
                           zFract="0.38353105"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20627"
                           xFract="0.49837322"
                           y3="6.33679"
                           yFract="0.7508045"
                           z3="4.23028"
                           zFract="0.19038164"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00164"
                           xFract="0.00019431"
                           y3="0.00144"
                           yFract="0.00017062"
                           z3="6.35414"
                           zFract="0.2859649"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30875"
                           xFract="0.74748223"
                           y3="4.21073"
                           yFract="0.49890166"
                           z3="4.22991"
                           zFract="0.19036499"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0203"
                           xFract="0.00240521"
                           y3="4.21671"
                           yFract="0.49961019"
                           z3="6.40112"
                           zFract="0.28807921"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12014"
                           xFract="0.25120142"
                           y3="4.21826"
                           yFract="0.49979384"
                           z3="4.19974"
                           zFract="0.1890072"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31794"
                           xFract="0.74857109"
                           y3="6.3184"
                           yFract="0.74862559"
                           z3="6.41503"
                           zFract="0.28870522"/>
                     <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="-0.01482"
                           xFract="-0.00175592"
                           y3="2.11662"
                           yFract="0.25078436"
                           z3="6.34724"
                           zFract="0.28565437"/>
                     <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="2.13953"
                           xFract="0.25349882"
                           y3="0.00131"
                           yFract="0.00015521"
                           z3="6.37987"
                           zFract="0.28712286"/>
                     <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="-0.00153"
                           xFract="-0.00018128"
                           y3="-0.05779"
                           yFract="-0.00684716"
                           z3="4.20396"
                           zFract="0.18919712"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00431"
                           xFract="0.00051066"
                           y3="0.03734"
                           yFract="0.00442417"
                           z3="8.55093"
                           zFract="0.38483033"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24612085"
                           y3="2.06416"
                           yFract="0.24456872"
                           z3="4.31297"
                           zFract="0.19410306"/>
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                           xFract="0.24973697"
                           y3="2.16223"
                           yFract="0.25618839"
                           z3="8.50026"
                           zFract="0.38254995"/>
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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="0.49873104"
                           y3="2.13577"
                           yFract="0.25305332"
                           z3="6.43163"
                           zFract="0.2894523"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74669313"
                           y3="0.02939"
                           yFract="0.00348223"
                           z3="6.41911"
                           zFract="0.28888884"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5008981"
                           y3="0.04283"
                           yFract="0.00507464"
                           z3="4.34899"
                           zFract="0.19572412"/>
                     <atom elementType="O"
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                           x3="4.23216"
                           xFract="0.50144076"
                           y3="-0.00913"
                           yFract="-0.00108175"
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                           zFract="0.38449685"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.37548"
                           xFract="0.75538863"
                           y3="2.08009"
                           yFract="0.24645616"
                           z3="4.33422"
                           zFract="0.19505941"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.31904"
                           xFract="0.74870142"
                           y3="2.13069"
                           yFract="0.25245142"
                           z3="8.51794"
                           zFract="0.38334563"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.00925"
                           xFract="0.00109597"
                           y3="6.32351"
                           yFract="0.74923104"
                           z3="6.35181"
                           zFract="0.28586004"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.49889218"
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                           yFract="0.0000"
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                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.30052"
                           xFract="0.50954028"
                           y3="4.16665"
                           yFract="0.49367891"
                           z3="10.13617"
                           zFract="0.45617327"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00507"
                           xFract="0.00060071"
                           y3="2.10093"
                           yFract="0.24892536"
                           z3="4.24969"
                           zFract="0.19125518"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32204"
                           xFract="0.74905687"
                           y3="0.00515"
                           yFract="0.00061019"
                           z3="4.22397"
                           zFract="0.19009766"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30137"
                           xFract="0.74660782"
                           y3="2.11798"
                           yFract="0.2509455"
                           z3="6.40683"
                           zFract="0.28833618"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37798"
                           xFract="0.75568483"
                           y3="4.20843"
                           yFract="0.49862915"
                           z3="8.55328"
                           zFract="0.38493609"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01212"
                           xFract="-0.00143602"
                           y3="2.11978"
                           yFract="0.25115877"
                           z3="8.45471"
                           zFract="0.3805"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21376"
                           xFract="0.49926066"
                           y3="2.03877"
                           yFract="0.24156043"
                           z3="8.46718"
                           zFract="0.38106121"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00671"
                           xFract="0.00079502"
                           y3="6.34151"
                           yFract="0.75136374"
                           z3="4.23944"
                           zFract="0.19079388"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12595"
                           xFract="0.25188981"
                           y3="0.00203"
                           yFract="0.00024052"
                           z3="4.23111"
                           zFract="0.19041899"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00033"
                           xFract="0.0000391"
                           y3="6.32653"
                           yFract="0.74958886"
                           z3="8.48947"
                           zFract="0.38206436"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09608"
                           xFract="0.24835071"
                           y3="2.14011"
                           yFract="0.25356754"
                           z3="6.40091"
                           zFract="0.28806976"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22395"
                           xFract="0.50046801"
                           y3="2.09361"
                           yFract="0.24805806"
                           z3="4.20144"
                           zFract="0.18908371"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37927"
                           xFract="0.75583768"
                           y3="0.02217"
                           yFract="0.00262678"
                           z3="8.48237"
                           zFract="0.38174482"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09551"
                           xFract="0.24828318"
                           y3="6.29643"
                           yFract="0.74602251"
                           z3="6.39273"
                           zFract="0.28770162"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21794"
                           xFract="0.49975592"
                           y3="-0.00585"
                           yFract="-0.00069313"
                           z3="6.39748"
                           zFract="0.28791539"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20458"
                           xFract="0.49817299"
                           y3="6.33492"
                           yFract="0.75058294"
                           z3="8.52533"
                           zFract="0.38367822"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01707"
                           xFract="0.23898934"
                           y3="4.2106"
                           yFract="0.49888626"
                           z3="8.6844"
                           zFract="0.39083708"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.1762"
                           xFract="0.49481043"
                           y3="4.20231"
                           yFract="0.49790403"
                           z3="6.3636"
                           zFract="0.28639064"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07507"
                           xFract="0.24586137"
                           y3="0.00681"
                           yFract="0.00080687"
                           z3="8.52423"
                           zFract="0.38362871"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20608"
                           xFract="0.49835071"
                           y3="6.33793"
                           yFract="0.75093957"
                           z3="4.22943"
                           zFract="0.19034338"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00211"
                           xFract="0.00025"
                           y3="0.00062"
                           yFract="0.00007346"
                           z3="6.35481"
                           zFract="0.28599505"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30863"
                           xFract="0.74746801"
                           y3="4.21052"
                           yFract="0.49887678"
                           z3="4.23038"
                           zFract="0.19038614"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02089"
                           xFract="0.00247512"
                           y3="4.21659"
                           yFract="0.49959597"
                           z3="6.40337"
                           zFract="0.28818047"/>
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                           id="a40"
                           x3="2.12018"
                           xFract="0.25120616"
                           y3="4.21782"
                           yFract="0.49974171"
                           z3="4.19881"
                           zFract="0.18896535"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31848"
                           xFract="0.74863507"
                           y3="6.31772"
                           yFract="0.74854502"
                           z3="6.41641"
                           zFract="0.28876733"/>
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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="-0.01443"
                           xFract="-0.00170972"
                           y3="2.11627"
                           yFract="0.25074289"
                           z3="6.34958"
                           zFract="0.28575968"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.253391"
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                           yFract="0.00011374"
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                           zFract="0.28728533"/>
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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"/>
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.58">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50951422"
                           y3="4.1672"
                           yFract="0.49374408"
                           z3="10.13578"
                           zFract="0.45615572"/>
                     <atom elementType="Ni"
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                           x3="0.00515"
                           xFract="0.00061019"
                           y3="2.10095"
                           yFract="0.24892773"
                           z3="4.2508"
                           zFract="0.19130513"/>
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                           x3="6.32181"
                           xFract="0.74902962"
                           y3="0.00507"
                           yFract="0.00060071"
                           z3="4.2251"
                           zFract="0.19014851"/>
                     <atom elementType="Ni"
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                           x3="6.30076"
                           xFract="0.74653555"
                           y3="2.11963"
                           yFract="0.251141"
                           z3="6.40829"
                           zFract="0.28840189"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.75565521"
                           y3="4.20878"
                           yFract="0.49867062"
                           z3="8.55457"
                           zFract="0.38499415"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01243"
                           xFract="-0.00147275"
                           y3="2.11951"
                           yFract="0.25112678"
                           z3="8.45644"
                           zFract="0.38057786"/>
                     <atom elementType="Ni"
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                           x3="4.21409"
                           xFract="0.49929976"
                           y3="2.03889"
                           yFract="0.24157464"
                           z3="8.46618"
                           zFract="0.3810162"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00628"
                           xFract="0.00074408"
                           y3="6.34116"
                           yFract="0.75132227"
                           z3="4.24047"
                           zFract="0.19084023"/>
                     <atom elementType="Ni"
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                           x3="2.12579"
                           xFract="0.25187085"
                           y3="0.00239"
                           yFract="0.00028318"
                           z3="4.23297"
                           zFract="0.1905027"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00077"
                           xFract="0.00009123"
                           y3="6.3271"
                           yFract="0.7496564"
                           z3="8.4911"
                           zFract="0.38213771"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09642"
                           xFract="0.248391"
                           y3="2.14009"
                           yFract="0.25356517"
                           z3="6.40215"
                           zFract="0.28812556"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22416"
                           xFract="0.50049289"
                           y3="2.09326"
                           yFract="0.24801659"
                           z3="4.20205"
                           zFract="0.18911116"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37954"
                           xFract="0.75586967"
                           y3="0.02247"
                           yFract="0.00266232"
                           z3="8.48475"
                           zFract="0.38185194"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09498"
                           xFract="0.24822038"
                           y3="6.29655"
                           yFract="0.74603673"
                           z3="6.39391"
                           zFract="0.28775473"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21718"
                           xFract="0.49966588"
                           y3="-0.00564"
                           yFract="-0.00066825"
                           z3="6.3987"
                           zFract="0.2879703"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20475"
                           xFract="0.49819313"
                           y3="6.33353"
                           yFract="0.75041825"
                           z3="8.52557"
                           zFract="0.38368902"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="2.01564"
                           xFract="0.23881991"
                           y3="4.21045"
                           yFract="0.49886848"
                           z3="8.68954"
                           zFract="0.39106841"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17601"
                           xFract="0.49478791"
                           y3="4.20203"
                           yFract="0.49787085"
                           z3="6.36152"
                           zFract="0.28629703"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.07437"
                           xFract="0.24577844"
                           y3="0.00657"
                           yFract="0.00077844"
                           z3="8.5262"
                           zFract="0.38371737"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20594"
                           xFract="0.49833412"
                           y3="6.33903"
                           yFract="0.75106991"
                           z3="4.22879"
                           zFract="0.19031458"/>
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                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00029739"
                           y3="0.00001"
                           yFract="0.00000118"
                           z3="6.35553"
                           zFract="0.28602745"/>
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                           x3="6.30854"
                           xFract="0.74745735"
                           y3="4.21039"
                           yFract="0.49886137"
                           z3="4.23081"
                           zFract="0.19040549"/>
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                           id="a39"
                           x3="0.02138"
                           xFract="0.00253318"
                           y3="4.21648"
                           yFract="0.49958294"
                           z3="6.40531"
                           zFract="0.28826778"/>
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                           x3="2.12008"
                           xFract="0.25119431"
                           y3="4.21748"
                           yFract="0.49970142"
                           z3="4.19787"
                           zFract="0.18892304"/>
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                           xFract="0.74868957"
                           y3="6.31702"
                           yFract="0.74846209"
                           z3="6.4175"
                           zFract="0.28881638"/>
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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="-0.00166943"
                           y3="2.11595"
                           yFract="0.25070498"
                           z3="6.3517"
                           zFract="0.28585509"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13771"
                           xFract="0.25328318"
                           y3="0.00071"
                           yFract="0.00008412"
                           z3="6.38672"
                           zFract="0.28743114"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
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                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.30028"
                           xFract="0.50951185"
                           y3="4.16746"
                           yFract="0.49377488"
                           z3="10.13729"
                           zFract="0.45622367"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00523"
                           xFract="0.00061967"
                           y3="2.10075"
                           yFract="0.24890403"
                           z3="4.25146"
                           zFract="0.19133483"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32171"
                           xFract="0.74901777"
                           y3="0.00531"
                           yFract="0.00062915"
                           z3="4.22572"
                           zFract="0.19017642"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30116"
                           xFract="0.74658294"
                           y3="2.11984"
                           yFract="0.25116588"
                           z3="6.40857"
                           zFract="0.28841449"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37787"
                           xFract="0.7556718"
                           y3="4.20932"
                           yFract="0.4987346"
                           z3="8.5557"
                           zFract="0.385045"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.01249"
                           xFract="-0.00147986"
                           y3="2.1196"
                           yFract="0.25113744"
                           z3="8.45765"
                           zFract="0.38063231"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21415"
                           xFract="0.49930687"
                           y3="2.0390"
                           yFract="0.24158768"
                           z3="8.46645"
                           zFract="0.38102835"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00605"
                           xFract="0.00071682"
                           y3="6.34094"
                           yFract="0.75129621"
                           z3="4.24067"
                           zFract="0.19084923"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12536"
                           xFract="0.25181991"
                           y3="0.00252"
                           yFract="0.00029858"
                           z3="4.23325"
                           zFract="0.1905153"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00085"
                           xFract="0.00010071"
                           y3="6.32706"
                           yFract="0.74965166"
                           z3="8.49211"
                           zFract="0.38218317"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09642"
                           xFract="0.248391"
                           y3="2.14045"
                           yFract="0.25360782"
                           z3="6.40295"
                           zFract="0.28816157"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22417"
                           xFract="0.50049408"
                           y3="2.09281"
                           yFract="0.24796327"
                           z3="4.20235"
                           zFract="0.18912466"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.37913"
                           xFract="0.75582109"
                           y3="0.02224"
                           yFract="0.00263507"
                           z3="8.48575"
                           zFract="0.38189694"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0952"
                           xFract="0.24824645"
                           y3="6.29634"
                           yFract="0.74601185"
                           z3="6.39474"
                           zFract="0.28779208"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21749"
                           xFract="0.49970261"
                           y3="-0.00584"
                           yFract="-0.00069194"
                           z3="6.39864"
                           zFract="0.2879676"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20488"
                           xFract="0.49820853"
                           y3="6.33287"
                           yFract="0.75034005"
                           z3="8.52616"
                           zFract="0.38371557"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.01506"
                           xFract="0.23875118"
                           y3="4.21045"
                           yFract="0.49886848"
                           z3="8.69248"
                           zFract="0.39120072"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.17511"
                           xFract="0.49468128"
                           y3="4.20279"
                           yFract="0.4979609"
                           z3="6.3613"
                           zFract="0.28628713"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07425"
                           xFract="0.24576422"
                           y3="0.00641"
                           yFract="0.00075948"
                           z3="8.52769"
                           zFract="0.38378443"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20586"
                           xFract="0.49832464"
                           y3="6.33988"
                           yFract="0.75117062"
                           z3="4.22899"
                           zFract="0.19032358"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00237"
                           xFract="0.00028081"
                           y3="0.00016"
                           yFract="0.00001896"
                           z3="6.35638"
                           zFract="0.28606571"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.30857"
                           xFract="0.7474609"
                           y3="4.21054"
                           yFract="0.49887915"
                           z3="4.23106"
                           zFract="0.19041674"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02173"
                           xFract="0.00257464"
                           y3="4.21632"
                           yFract="0.49956398"
                           z3="6.40613"
                           zFract="0.28830468"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11957"
                           xFract="0.25113389"
                           y3="4.21755"
                           yFract="0.49970972"
                           z3="4.19733"
                           zFract="0.18889874"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31888"
                           xFract="0.74868246"
                           y3="6.31669"
                           yFract="0.74842299"
                           z3="6.41788"
                           zFract="0.28883348"/>
                     <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="-0.01399"
                           xFract="-0.00165758"
                           y3="2.11579"
                           yFract="0.25068602"
                           z3="6.35307"
                           zFract="0.28591674"/>
                     <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="2.1369"
                           xFract="0.2531872"
                           y3="0.00087"
                           yFract="0.00010308"
                           z3="6.38859"
                           zFract="0.2875153"/>
                     <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="-0.00189"
                           xFract="-0.00022393"
                           y3="-0.05809"
                           yFract="-0.0068827"
                           z3="4.20492"
                           zFract="0.18924032"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00381"
                           xFract="0.00045142"
                           y3="0.03752"
                           yFract="0.0044455"
                           z3="8.56194"
                           zFract="0.38532583"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24590166"
                           y3="2.06321"
                           yFract="0.24445616"
                           z3="4.31503"
                           zFract="0.19419577"/>
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                           xFract="0.25015758"
                           y3="2.16461"
                           yFract="0.25647038"
                           z3="8.5063"
                           zFract="0.38282178"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49861611"
                           y3="2.13479"
                           yFract="0.2529372"
                           z3="6.43149"
                           zFract="0.28944599"/>
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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="0.74697275"
                           y3="0.02927"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50088981"
                           y3="0.04316"
                           yFract="0.00511374"
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                           zFract="0.19595995"/>
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                           xFract="0.50169668"
                           y3="-0.01192"
                           yFract="-0.00141232"
                           z3="8.54476"
                           zFract="0.38455266"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75552133"
                           y3="2.07905"
                           yFract="0.24633294"
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                           x3="6.31753"
                           xFract="0.74852251"
                           y3="2.13173"
                           yFract="0.25257464"
                           z3="8.51944"
                           zFract="0.38341314"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00942"
                           xFract="0.00111611"
                           y3="6.32299"
                           yFract="0.74916943"
                           z3="6.35725"
                           zFract="0.28610486"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.61">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.0000"
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                           yFract="0.74597512"
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                           yFract="0.0000"
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                           y3="4.20394"
                           yFract="0.49809716"
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                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.000 0.002 0.004 -0.001 0.006 0.004 0.003 -0.001 0.005 0.005 0.004 -0.000 0.001 0.002 0.003 0.001 -0.000 -0.001 0.002 0.004 0.000 -0.004 -0.001 0.003 -0.004 0.001 0.009 -0.004 -0.004 -0.002 -0.004 -0.000 -0.003 0.005 -0.002 0.010 -0.002 0.004 -0.001 0.001 0.002 0.002 0.005 0.008 0.005 0.006 0.014 0.001 0.005 0.009 -0.002 0.001 0.013 0.005 0.008 0.004 0.011 0.005 0.003 0.011 0.007 0.004 0.002 0.001 0.003 0.006 0.005 0.004 0.006 0.011 0.002 0.006 0.004 -0.001 0.013 0.004 0.001 0.004 0.005 0.009 0.007</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 -0.002 0.006 -0.003 0.004 0.013 0.003 0.011 0.011 0.005 0.004 0.001 0.002 0.003 0.003 0.005 0.000 0.002 0.005 0.004 0.001 -0.003 -0.002 0.003 0.002 0.001 0.005 -0.003 -0.004 -0.001 -0.002 0.001 -0.001 0.007 -0.001 0.008 -0.001 0.008 0.002 0.005 0.004 0.001 0.018 0.183 0.053 0.081 0.130 0.006 0.108 0.110 -0.008 0.001 0.220 0.130 0.092 0.160 0.142 0.072 0.022 0.122 0.110 0.088 0.067 0.070 0.070 0.079 0.048 0.032 0.147 0.154 0.017 0.123 0.066 -0.004 0.224 0.077 0.027 0.020 0.060 0.115 0.083</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.349 1.520 1.431 1.170 1.337 -1.275 1.404 0.373 1.530 1.347 0.000 0.001 0.001 0.001 0.002 0.000 0.001 0.002 0.001 0.001 0.478 0.228 -0.262 0.525 -0.344 -0.120 0.602 0.495 0.065 0.522 -0.000 0.005 0.010 0.002 0.003 0.001 0.013 0.010 0.009 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.348 1.530 1.427 1.180 1.353 -1.269 1.414 0.389 1.539 1.355 0.001 0.004 0.006 0.007 0.008 -0.000 0.002 0.008 0.009 0.002 0.471 0.224 -0.256 0.523 -0.343 -0.106 0.595 0.487 0.062 0.515 0.001 0.002 0.022 -0.001 0.022 -0.002 0.025 0.011 0.015 0.012 0.004 0.022 0.192 0.058 0.087 0.144 0.007 0.113 0.118 -0.009 0.002 0.232 0.134 0.100 0.165 0.154 0.077 0.024 0.133 0.117 0.092 0.069 0.071 0.073 0.085 0.053 0.036 0.153 0.165 0.019 0.129 0.070 -0.005 0.237 0.080 0.028 0.024 0.065 0.124 0.090</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.263</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.421</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.443</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">16.127</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-425.66164122</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-425.64673652</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-425.65418887</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5785</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6287759E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.30026"
                        xFract="0.50950948"
                        y3="4.16785"
                        yFract="0.49382109"
                        z3="10.13955"
                        zFract="0.45632538"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.00535"
                        xFract="0.00063389"
                        y3="2.10046"
                        yFract="0.24886967"
                        z3="4.25246"
                        zFract="0.19137984"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.32156"
                        xFract="0.7490"
                        y3="0.00567"
                        yFract="0.0006718"
                        z3="4.22666"
                        zFract="0.19021872"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.30177"
                        xFract="0.74665521"
                        y3="2.12015"
                        yFract="0.25120261"
                        z3="6.4090"
                        zFract="0.28843384"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.37808"
                        xFract="0.75569668"
                        y3="4.21012"
                        yFract="0.49882938"
                        z3="8.55738"
                        zFract="0.38512061"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-0.01259"
                        xFract="-0.00149171"
                        y3="2.11973"
                        yFract="0.25115284"
                        z3="8.45946"
                        zFract="0.38071377"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.21424"
                        xFract="0.49931754"
                        y3="2.03915"
                        yFract="0.24160545"
                        z3="8.46686"
                        zFract="0.3810468"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="0.00571"
                        xFract="0.00067654"
                        y3="6.34061"
                        yFract="0.75125711"
                        z3="4.24098"
                        zFract="0.19086319"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.12472"
                        xFract="0.25174408"
                        y3="0.00272"
                        yFract="0.00032227"
                        z3="4.23365"
                        zFract="0.1905333"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="0.00098"
                        xFract="0.00011611"
                        y3="6.32699"
                        yFract="0.74964336"
                        z3="8.49363"
                        zFract="0.38225158"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.09643"
                        xFract="0.24839218"
                        y3="2.1410"
                        yFract="0.25367299"
                        z3="6.40416"
                        zFract="0.28821602"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.22419"
                        xFract="0.50049645"
                        y3="2.09215"
                        yFract="0.24788507"
                        z3="4.20279"
                        zFract="0.18914446"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.37851"
                        xFract="0.75574763"
                        y3="0.02188"
                        yFract="0.00259242"
                        z3="8.48725"
                        zFract="0.38196445"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.09552"
                        xFract="0.24828436"
                        y3="6.29603"
                        yFract="0.74597512"
                        z3="6.39599"
                        zFract="0.28784833"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.21795"
                        xFract="0.49975711"
                        y3="-0.00614"
                        yFract="-0.00072749"
                        z3="6.39856"
                        zFract="0.287964"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.20507"
                        xFract="0.49823104"
                        y3="6.33189"
                        yFract="0.75022393"
                        z3="8.52705"
                        zFract="0.38375563"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.01418"
                        xFract="0.23864692"
                        y3="4.21046"
                        yFract="0.49886967"
                        z3="8.69688"
                        zFract="0.39139874"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.17377"
                        xFract="0.49452251"
                        y3="4.20394"
                        yFract="0.49809716"
                        z3="6.36096"
                        zFract="0.28627183"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.07406"
                        xFract="0.24574171"
                        y3="0.00618"
                        yFract="0.00073223"
                        z3="8.52992"
                        zFract="0.38388479"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.20575"
                        xFract="0.49831161"
                        y3="6.34115"
                        yFract="0.75132109"
                        z3="4.2293"
                        zFract="0.19033753"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="0.00215"
                        xFract="0.00025474"
                        y3="0.0004"
                        yFract="0.00004739"
                        z3="6.35765"
                        zFract="0.28612286"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.30861"
                        xFract="0.74746564"
                        y3="4.21077"
                        yFract="0.4989064"
                        z3="4.23143"
                        zFract="0.19043339"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="0.02224"
                        xFract="0.00263507"
                        y3="4.21609"
                        yFract="0.49953673"
                        z3="6.40736"
                        zFract="0.28836004"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="2.11881"
                        xFract="0.25104384"
                        y3="4.21766"
                        yFract="0.49972275"
                        z3="4.19653"
                        zFract="0.18886274"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="6.31879"
                        xFract="0.7486718"
                        y3="6.31619"
                        yFract="0.74836374"
                        z3="6.41846"
                        zFract="0.28885959"/>
                  <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="-0.01384"
                        xFract="-0.00163981"
                        y3="2.11555"
                        yFract="0.25065758"
                        z3="6.35512"
                        zFract="0.286009"/>
                  <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="2.13567"
                        xFract="0.25304147"
                        y3="0.00112"
                        yFract="0.0001327"
                        z3="6.39138"
                        zFract="0.28764086"/>
                  <atom elementType="O"
                        id="a46"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-0.00187"
                        xFract="-0.00022156"
                        y3="-0.05831"
                        yFract="-0.00690877"
                        z3="4.20586"
                        zFract="0.18928263"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.0055"
                        xFract="0.00065166"
                        y3="0.0380"
                        yFract="0.00450237"
                        z3="8.56596"
                        zFract="0.38550675"/>
                  <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="2.07488"
                        xFract="0.24583886"
                        y3="2.06271"
                        yFract="0.24439692"
                        z3="4.31569"
                        zFract="0.19422547"/>
                  <atom elementType="O"
                        id="a51"
                        x3="2.11252"
                        xFract="0.25029858"
                        y3="2.16522"
                        yFract="0.25654265"
                        z3="8.50829"
                        zFract="0.38291134"/>
                  <atom elementType="O"
                        id="a52"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a53"
                        x3="4.20749"
                        xFract="0.49851777"
                        y3="2.13406"
                        yFract="0.25285071"
                        z3="6.43151"
                        zFract="0.28944689"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a55"
                        x3="6.30506"
                        xFract="0.74704502"
                        y3="0.02976"
                        yFract="0.00352607"
                        z3="6.42622"
                        zFract="0.28920882"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.22757"
                        xFract="0.50089692"
                        y3="0.04265"
                        yFract="0.00505332"
                        z3="4.35623"
                        zFract="0.19604995"/>
                  <atom elementType="O"
                        id="a58"
                        x3="4.23442"
                        xFract="0.50170853"
                        y3="-0.01216"
                        yFract="-0.00144076"
                        z3="8.5460"
                        zFract="0.38460846"/>
                  <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="6.37669"
                        xFract="0.75553199"
                        y3="2.0791"
                        yFract="0.24633886"
                        z3="4.34114"
                        zFract="0.19537084"/>
                  <atom elementType="O"
                        id="a61"
                        x3="6.31663"
                        xFract="0.74841588"
                        y3="2.13125"
                        yFract="0.25251777"
                        z3="8.52043"
                        zFract="0.3834577"/>
                  <atom elementType="O"
                        id="a62"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a63"
                        x3="0.00936"
                        xFract="0.001109"
                        y3="6.32284"
                        yFract="0.74915166"
                        z3="6.35952"
                        zFract="0.28620702"/>
                  <atom elementType="O"
                        id="a64"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a65"
                        x3="2.15312"
                        xFract="0.255109"
                        y3="4.2169"
                        yFract="0.4996327"
                        z3="6.27191"
                        zFract="0.28226418"/>
                  <atom elementType="O"
                        id="a66"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a67"
                        x3="-0.06295"
                        xFract="-0.00745853"
                        y3="4.28339"
                        yFract="0.50751066"
                        z3="4.3034"
                        zFract="0.19367237"/>
                  <atom elementType="O"
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   </module>
</module>
