<?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">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-28T03:35:02.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        zFract="0.37981999"/>
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                  <bond atomRefs2="a37 a50" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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               <parameter dictRef="v:idipol">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           yFract="0.7500"
                           z3="9.4395"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           yFract="0.5000"
                           z3="8.4396"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a5"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
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                           yFract="0.0000"
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                           z3="6.32959"
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                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                           z3="8.4396"
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                           id="a9"
                           x3="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a11"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
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                           id="a19"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
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                           id="a25"
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                           xFract="0.5000"
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                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a27"
                           x3="4.2200"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
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                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a50" 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.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11036"
                           xFract="0.25004265"
                           y3="6.32827"
                           yFract="0.74979502"
                           z3="9.41855"
                           zFract="0.42387714"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21829"
                           xFract="0.49979739"
                           y3="2.11568"
                           yFract="0.25067299"
                           z3="8.42298"
                           zFract="0.37907201"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33253"
                           xFract="0.75029976"
                           y3="4.21192"
                           yFract="0.49904265"
                           z3="8.43831"
                           zFract="0.37976193"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33547"
                           xFract="0.7506481"
                           y3="4.21311"
                           yFract="0.49918365"
                           z3="4.2163"
                           zFract="0.18975248"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00463"
                           xFract="-0.00054858"
                           y3="0.00526"
                           yFract="0.00062322"
                           z3="6.33303"
                           zFract="0.28501485"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11367"
                           xFract="0.25043483"
                           y3="0.0766"
                           yFract="0.00907583"
                           z3="8.43413"
                           zFract="0.37957381"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22165"
                           xFract="0.5001955"
                           y3="6.3266"
                           yFract="0.74959716"
                           z3="4.20167"
                           zFract="0.18909406"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10188"
                           xFract="0.24903791"
                           y3="2.12433"
                           yFract="0.25169787"
                           z3="6.34152"
                           zFract="0.28539694"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00418"
                           xFract="0.00049526"
                           y3="2.12571"
                           yFract="0.25186137"
                           z3="8.4172"
                           zFract="0.37881188"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32394"
                           xFract="0.74928199"
                           y3="0.00717"
                           yFract="0.00084953"
                           z3="8.4164"
                           zFract="0.37877588"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22824"
                           xFract="0.5009763"
                           y3="0.00294"
                           yFract="0.00034834"
                           z3="6.33211"
                           zFract="0.28497345"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10101"
                           xFract="0.24893483"
                           y3="-0.00974"
                           yFract="-0.00115403"
                           z3="4.20397"
                           zFract="0.18919757"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.23906"
                           xFract="0.50225829"
                           y3="2.11989"
                           yFract="0.2511718"
                           z3="4.20337"
                           zFract="0.18917057"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00227"
                           xFract="-0.00026896"
                           y3="6.32453"
                           yFract="0.7493519"
                           z3="4.21063"
                           zFract="0.1894973"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00435"
                           xFract="-0.0005154"
                           y3="4.21558"
                           yFract="0.4994763"
                           z3="6.32709"
                           zFract="0.28474752"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33075"
                           xFract="0.75008886"
                           y3="2.11828"
                           yFract="0.25098104"
                           z3="6.33263"
                           zFract="0.28499685"/>
                     <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="2.10835"
                           xFract="0.2498045"
                           y3="4.15232"
                           yFract="0.49198104"
                           z3="8.46196"
                           zFract="0.38082628"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.29278"
                           xFract="0.50862322"
                           y3="6.32166"
                           yFract="0.74901185"
                           z3="8.42821"
                           zFract="0.37930738"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33872"
                           xFract="0.75103318"
                           y3="6.32078"
                           yFract="0.74890758"
                           z3="6.3237"
                           zFract="0.28459496"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22531"
                           xFract="0.50062915"
                           y3="4.21253"
                           yFract="0.49911493"
                           z3="6.33484"
                           zFract="0.28509631"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01043"
                           xFract="-0.00123578"
                           y3="2.11613"
                           yFract="0.2507263"
                           z3="4.22586"
                           zFract="0.19018272"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10113"
                           xFract="0.24894905"
                           y3="6.31875"
                           yFract="0.74866706"
                           z3="6.25876"
                           zFract="0.28167237"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33356"
                           xFract="0.7504218"
                           y3="0.0035"
                           yFract="0.00041469"
                           z3="4.21832"
                           zFract="0.18984338"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07218"
                           xFract="-0.00855213"
                           y3="6.31631"
                           yFract="0.74837796"
                           z3="8.41752"
                           zFract="0.37882628"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10498"
                           xFract="0.24940521"
                           y3="4.22331"
                           yFract="0.50039218"
                           z3="4.22355"
                           zFract="0.19007876"/>
                     <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="0.02008"
                           xFract="0.00237915"
                           y3="2.08793"
                           yFract="0.24738507"
                           z3="6.34423"
                           zFract="0.2855189"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11472"
                           xFract="0.25055924"
                           y3="0.00071"
                           yFract="0.00008412"
                           z3="6.32082"
                           zFract="0.28446535"/>
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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="0.01556"
                           xFract="0.0018436"
                           y3="0.00434"
                           yFract="0.00051422"
                           z3="4.22011"
                           zFract="0.18992394"/>
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                           xFract="0.00135308"
                           y3="-0.0068"
                           yFract="-0.00080569"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.4">
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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="0.25002962"
                           y3="6.32879"
                           yFract="0.74985664"
                           z3="9.4249"
                           zFract="0.42416292"/>
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                           xFract="0.499859"
                           y3="2.11396"
                           yFract="0.25046919"
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                           zFract="0.37929883"/>
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                           xFract="0.75020853"
                           y3="4.21437"
                           yFract="0.49933294"
                           z3="8.4387"
                           zFract="0.37977948"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75045142"
                           y3="4.2152"
                           yFract="0.49943128"
                           z3="4.21736"
                           zFract="0.18980018"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
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                           xFract="-0.0003827"
                           y3="0.00367"
                           yFract="0.00043483"
                           z3="6.33199"
                           zFract="0.28496805"/>
                     <atom elementType="Ni"
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                           x3="2.11256"
                           xFract="0.25030332"
                           y3="0.05337"
                           yFract="0.00632346"
                           z3="8.43579"
                           zFract="0.37964851"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22115"
                           xFract="0.50013626"
                           y3="6.32763"
                           yFract="0.74971919"
                           z3="4.20717"
                           zFract="0.18934158"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10434"
                           xFract="0.24932938"
                           y3="2.11999"
                           yFract="0.25118365"
                           z3="6.3379"
                           zFract="0.28523402"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00291"
                           xFract="0.00034479"
                           y3="2.12095"
                           yFract="0.25129739"
                           z3="8.42399"
                           zFract="0.37911746"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32578"
                           xFract="0.7495"
                           y3="0.0050"
                           yFract="0.00059242"
                           z3="8.42343"
                           zFract="0.37909226"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22574"
                           xFract="0.50068009"
                           y3="0.00205"
                           yFract="0.00024289"
                           z3="6.33134"
                           zFract="0.28493879"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10374"
                           xFract="0.24925829"
                           y3="-0.00679"
                           yFract="-0.0008045"
                           z3="4.20877"
                           zFract="0.18941359"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.23328"
                           xFract="0.50157346"
                           y3="2.11689"
                           yFract="0.25081635"
                           z3="4.20835"
                           zFract="0.18939469"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00158"
                           xFract="-0.0001872"
                           y3="6.32619"
                           yFract="0.74954858"
                           z3="4.21341"
                           zFract="0.18962241"/>
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                           id="a24"
                           x3="-0.00303"
                           xFract="-0.000359"
                           y3="4.21692"
                           yFract="0.49963507"
                           z3="6.32785"
                           zFract="0.28478173"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.33052"
                           xFract="0.75006161"
                           y3="2.11577"
                           yFract="0.25068365"
                           z3="6.33171"
                           zFract="0.28495545"/>
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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="2.10885"
                           xFract="0.24986374"
                           y3="4.17284"
                           yFract="0.49441232"
                           z3="8.45518"
                           zFract="0.38052115"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.27071"
                           xFract="0.50600829"
                           y3="6.32419"
                           yFract="0.74931161"
                           z3="8.43166"
                           zFract="0.37946265"/>
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                           xFract="0.75072038"
                           y3="6.32358"
                           yFract="0.74923934"
                           z3="6.32549"
                           zFract="0.28467552"/>
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                           xFract="0.50043839"
                           y3="4.21479"
                           yFract="0.4993827"
                           z3="6.33325"
                           zFract="0.28502475"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.11427"
                           yFract="0.25050592"
                           z3="4.22403"
                           zFract="0.19010036"/>
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                           xFract="0.24926777"
                           y3="6.32216"
                           yFract="0.74907109"
                           z3="6.28024"
                           zFract="0.28263906"/>
                     <atom elementType="Zn"
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                           x3="6.33248"
                           xFract="0.75029384"
                           y3="0.00244"
                           yFract="0.0002891"
                           z3="4.21877"
                           zFract="0.18986364"/>
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                           xFract="-0.00595853"
                           y3="6.32046"
                           yFract="0.74886967"
                           z3="8.42421"
                           zFract="0.37912736"/>
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                           x3="2.1065"
                           xFract="0.24958531"
                           y3="4.22231"
                           yFract="0.5002737"
                           z3="4.22241"
                           zFract="0.19002745"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
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                     <bond atomRefs2="a38 a65" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a41 a77" 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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11042"
                           xFract="0.25004976"
                           y3="6.32589"
                           yFract="0.74951303"
                           z3="9.5226"
                           zFract="0.42855986"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21988"
                           xFract="0.49998578"
                           y3="2.12012"
                           yFract="0.25119905"
                           z3="8.40961"
                           zFract="0.3784703"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33475"
                           xFract="0.7505628"
                           y3="4.20281"
                           yFract="0.49796327"
                           z3="8.43943"
                           zFract="0.37981233"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33916"
                           xFract="0.75108531"
                           y3="4.2080"
                           yFract="0.4985782"
                           z3="4.21294"
                           zFract="0.18960126"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00591"
                           xFract="-0.00070024"
                           y3="0.00911"
                           yFract="0.00107938"
                           z3="6.33732"
                           zFract="0.28520792"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11671"
                           xFract="0.25079502"
                           y3="0.13052"
                           yFract="0.01546445"
                           z3="8.42583"
                           zFract="0.37920027"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22377"
                           xFract="0.50044668"
                           y3="6.32517"
                           yFract="0.74942773"
                           z3="4.18742"
                           zFract="0.18845275"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09702"
                           xFract="0.24846209"
                           y3="2.13437"
                           yFract="0.25288744"
                           z3="6.34638"
                           zFract="0.28561566"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00424"
                           xFract="0.00050237"
                           y3="2.13819"
                           yFract="0.25334005"
                           z3="8.39994"
                           zFract="0.3780351"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31948"
                           xFract="0.74875355"
                           y3="0.01567"
                           yFract="0.00185664"
                           z3="8.39904"
                           zFract="0.3779946"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23263"
                           xFract="0.50149645"
                           y3="0.00505"
                           yFract="0.00059834"
                           z3="6.33359"
                           zFract="0.28504005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09531"
                           xFract="0.24825948"
                           y3="-0.01469"
                           yFract="-0.00174052"
                           z3="4.19199"
                           zFract="0.18865842"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25203"
                           xFract="0.50379502"
                           y3="2.12682"
                           yFract="0.25199289"
                           z3="4.19122"
                           zFract="0.18862376"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00518"
                           xFract="-0.00061374"
                           y3="6.32006"
                           yFract="0.74882227"
                           z3="4.20308"
                           zFract="0.18915752"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00752"
                           xFract="-0.000891"
                           y3="4.21236"
                           yFract="0.49909479"
                           z3="6.32634"
                           zFract="0.28471377"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33038"
                           xFract="0.75004502"
                           y3="2.12488"
                           yFract="0.25176303"
                           z3="6.33661"
                           zFract="0.28517597"/>
                     <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="2.10739"
                           xFract="0.24969076"
                           y3="4.1036"
                           yFract="0.48620853"
                           z3="8.48035"
                           zFract="0.38165392"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.34349"
                           xFract="0.51463152"
                           y3="6.31477"
                           yFract="0.7481955"
                           z3="8.41875"
                           zFract="0.37888164"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3450"
                           xFract="0.75177725"
                           y3="6.31292"
                           yFract="0.7479763"
                           z3="6.31635"
                           zFract="0.28426418"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22903"
                           xFract="0.50106991"
                           y3="4.20681"
                           yFract="0.4984372"
                           z3="6.33963"
                           zFract="0.28531188"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01696"
                           xFract="-0.00200948"
                           y3="2.12074"
                           yFract="0.25127251"
                           z3="4.23133"
                           zFract="0.19042889"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09497"
                           xFract="0.24821919"
                           y3="6.31051"
                           yFract="0.74769076"
                           z3="6.21058"
                           zFract="0.27950405"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33556"
                           xFract="0.75065877"
                           y3="0.00592"
                           yFract="0.00070142"
                           z3="4.21784"
                           zFract="0.18982178"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.1224"
                           xFract="-0.01450237"
                           y3="6.30526"
                           yFract="0.74706872"
                           z3="8.40139"
                           zFract="0.37810036"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10143"
                           xFract="0.2489846"
                           y3="4.22334"
                           yFract="0.50039573"
                           z3="4.22485"
                           zFract="0.19013726"/>
                     <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="0.03644"
                           xFract="0.00431754"
                           y3="2.06963"
                           yFract="0.24521682"
                           z3="6.35576"
                           zFract="0.2860378"/>
                     <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="2.11637"
                           xFract="0.25075474"
                           y3="0.00062"
                           yFract="0.00007346"
                           z3="6.31849"
                           zFract="0.28436049"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02588"
                           xFract="0.00306635"
                           y3="0.00824"
                           yFract="0.0009763"
                           z3="4.22071"
                           zFract="0.18995095"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02027"
                           xFract="0.00240166"
                           y3="-0.00996"
                           yFract="-0.00118009"
                           z3="8.46095"
                           zFract="0.38078083"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.15269"
                           xFract="0.25505806"
                           y3="2.07154"
                           yFract="0.24544313"
                           z3="4.22624"
                           zFract="0.19019982"/>
                     <atom elementType="O"
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                           x3="2.11094"
                           xFract="0.25011137"
                           y3="2.07544"
                           yFract="0.24590521"
                           z3="8.44996"
                           zFract="0.38028623"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.17524"
                           xFract="0.49469668"
                           y3="2.06455"
                           yFract="0.24461493"
                           z3="6.32896"
                           zFract="0.28483168"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11038"
                           xFract="0.25004502"
                           y3="6.32576"
                           yFract="0.74949763"
                           z3="9.52943"
                           zFract="0.42886724"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22319"
                           xFract="0.50037796"
                           y3="2.12089"
                           yFract="0.25129028"
                           z3="8.40733"
                           zFract="0.37836769"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33535"
                           xFract="0.75063389"
                           y3="4.19821"
                           yFract="0.49741825"
                           z3="8.44167"
                           zFract="0.37991314"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33891"
                           xFract="0.75105569"
                           y3="4.20753"
                           yFract="0.49852251"
                           z3="4.21169"
                           zFract="0.189545"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00312"
                           xFract="-0.00036967"
                           y3="0.00894"
                           yFract="0.00105924"
                           z3="6.34006"
                           zFract="0.28533123"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11712"
                           xFract="0.2508436"
                           y3="0.12882"
                           yFract="0.01526303"
                           z3="8.4212"
                           zFract="0.3789919"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22487"
                           xFract="0.50057701"
                           y3="6.32637"
                           yFract="0.74956991"
                           z3="4.18569"
                           zFract="0.18837489"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09815"
                           xFract="0.24859597"
                           y3="2.1346"
                           yFract="0.25291469"
                           z3="6.34206"
                           zFract="0.28542124"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00065"
                           xFract="0.00007701"
                           y3="2.14011"
                           yFract="0.25356754"
                           z3="8.39825"
                           zFract="0.37795905"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31914"
                           xFract="0.74871327"
                           y3="0.01994"
                           yFract="0.00236256"
                           z3="8.39808"
                           zFract="0.3779514"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23077"
                           xFract="0.50127607"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="6.33349"
                           zFract="0.28503555"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09605"
                           xFract="0.24834716"
                           y3="-0.01236"
                           yFract="-0.00146445"
                           z3="4.19088"
                           zFract="0.18860846"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25155"
                           xFract="0.50373815"
                           y3="2.12699"
                           yFract="0.25201303"
                           z3="4.1903"
                           zFract="0.18858236"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00686"
                           xFract="-0.0008128"
                           y3="6.31917"
                           yFract="0.74871682"
                           z3="4.20167"
                           zFract="0.18909406"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00759"
                           xFract="-0.00089929"
                           y3="4.21221"
                           yFract="0.49907701"
                           z3="6.32759"
                           zFract="0.28477003"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32932"
                           xFract="0.74991943"
                           y3="2.12618"
                           yFract="0.25191706"
                           z3="6.3388"
                           zFract="0.28527453"/>
                     <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="2.10772"
                           xFract="0.24972986"
                           y3="4.10075"
                           yFract="0.48587085"
                           z3="8.48517"
                           zFract="0.38187084"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.34347"
                           xFract="0.51462915"
                           y3="6.31366"
                           yFract="0.74806398"
                           z3="8.41702"
                           zFract="0.37880378"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34532"
                           xFract="0.75181517"
                           y3="6.31127"
                           yFract="0.74778081"
                           z3="6.31196"
                           zFract="0.28406661"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22868"
                           xFract="0.50102844"
                           y3="4.20627"
                           yFract="0.49837322"
                           z3="6.34122"
                           zFract="0.28538344"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01633"
                           xFract="-0.00193483"
                           y3="2.12101"
                           yFract="0.2513045"
                           z3="4.23304"
                           zFract="0.19050585"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09504"
                           xFract="0.24822749"
                           y3="6.31004"
                           yFract="0.74763507"
                           z3="6.20788"
                           zFract="0.27938254"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33507"
                           xFract="0.75060071"
                           y3="0.00598"
                           yFract="0.00070853"
                           z3="4.21858"
                           zFract="0.18985509"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.12308"
                           xFract="-0.01458294"
                           y3="6.30351"
                           yFract="0.74686137"
                           z3="8.40116"
                           zFract="0.37809001"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10135"
                           xFract="0.24897512"
                           y3="4.22055"
                           yFract="0.50006517"
                           z3="4.22298"
                           zFract="0.19005311"/>
                     <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="0.03943"
                           xFract="0.0046718"
                           y3="2.0659"
                           yFract="0.24477488"
                           z3="6.35703"
                           zFract="0.28609496"/>
                     <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="2.11425"
                           xFract="0.25050355"
                           y3="0.00081"
                           yFract="0.00009597"
                           z3="6.32228"
                           zFract="0.28453105"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.02515"
                           xFract="0.00297986"
                           y3="0.00945"
                           yFract="0.00111967"
                           z3="4.22105"
                           zFract="0.18996625"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02111"
                           xFract="0.00250118"
                           y3="-0.00746"
                           yFract="-0.00088389"
                           z3="8.46167"
                           zFract="0.38081323"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25522156"
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                           yFract="0.24541943"
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                           yFract="0.24604147"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49428436"
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                           yFract="0.24446564"
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                           zFract="0.28487309"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00066469"
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                           xFract="0.7500"
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                           xFract="0.74682583"
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                           yFract="0.25321682"
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                           zFract="0.18991584"/>
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                           xFract="0.74977725"
                           y3="2.11676"
                           yFract="0.25080095"
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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="0.00426422"
                           y3="6.37755"
                           yFract="0.75563389"
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                           zFract="0.28639784"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.12221"
                           xFract="0.25144668"
                           y3="4.2258"
                           yFract="0.5006872"
                           z3="6.27938"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00305332"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.9">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.1100"
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                           z3="2.10979"
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                           y3="2.1100"
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                           z3="2.10979"
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" 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.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11011"
                           xFract="0.25001303"
                           y3="6.32402"
                           yFract="0.74929147"
                           z3="9.61264"
                           zFract="0.43261206"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.25319"
                           xFract="0.50393246"
                           y3="2.12916"
                           yFract="0.25227014"
                           z3="8.38277"
                           zFract="0.37726238"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34143"
                           xFract="0.75135427"
                           y3="4.15425"
                           yFract="0.49220972"
                           z3="8.46203"
                           zFract="0.38082943"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33788"
                           xFract="0.75093365"
                           y3="4.20163"
                           yFract="0.49782346"
                           z3="4.1994"
                           zFract="0.1889919"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02142"
                           xFract="0.00253791"
                           y3="0.00862"
                           yFract="0.00102133"
                           z3="6.36583"
                           zFract="0.286491"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1217"
                           xFract="0.25138626"
                           y3="0.13067"
                           yFract="0.01548223"
                           z3="8.37726"
                           zFract="0.3770144"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23541"
                           xFract="0.50182583"
                           y3="6.33658"
                           yFract="0.75077962"
                           z3="4.16574"
                           zFract="0.18747705"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10663"
                           xFract="0.24960071"
                           y3="2.13986"
                           yFract="0.25353791"
                           z3="6.30501"
                           zFract="0.28375383"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03135"
                           xFract="-0.00371445"
                           y3="2.16122"
                           yFract="0.25606872"
                           z3="8.37774"
                           zFract="0.377036"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31471"
                           xFract="0.74818839"
                           y3="0.06073"
                           yFract="0.0071955"
                           z3="8.38403"
                           zFract="0.37731908"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21556"
                           xFract="0.49947393"
                           y3="0.00298"
                           yFract="0.00035308"
                           z3="6.33316"
                           zFract="0.2850207"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10087"
                           xFract="0.24891825"
                           y3="0.00692"
                           yFract="0.00081991"
                           z3="4.1772"
                           zFract="0.1879928"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25135"
                           xFract="0.50371445"
                           y3="2.13067"
                           yFract="0.25244905"
                           z3="4.17822"
                           zFract="0.1880387"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0228"
                           xFract="-0.00270142"
                           y3="6.30976"
                           yFract="0.7476019"
                           z3="4.18666"
                           zFract="0.18841854"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00922"
                           xFract="-0.00109242"
                           y3="4.20992"
                           yFract="0.49880569"
                           z3="6.33854"
                           zFract="0.28526283"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31974"
                           xFract="0.74878436"
                           y3="2.13992"
                           yFract="0.25354502"
                           z3="6.35964"
                           zFract="0.28621242"/>
                     <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="2.11037"
                           xFract="0.25004384"
                           y3="4.0597"
                           yFract="0.48100711"
                           z3="8.53414"
                           zFract="0.38407471"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.35943"
                           xFract="0.51652014"
                           y3="6.30156"
                           yFract="0.74663033"
                           z3="8.39864"
                           zFract="0.3779766"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35015"
                           xFract="0.75238744"
                           y3="6.29413"
                           yFract="0.74575"
                           z3="6.27043"
                           zFract="0.28219757"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22667"
                           xFract="0.50079028"
                           y3="4.19962"
                           yFract="0.49758531"
                           z3="6.35696"
                           zFract="0.28609181"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0128"
                           xFract="-0.00151659"
                           y3="2.12493"
                           yFract="0.25176896"
                           z3="4.25005"
                           zFract="0.19127138"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0937"
                           xFract="0.24806872"
                           y3="6.30317"
                           yFract="0.74682109"
                           z3="6.16818"
                           zFract="0.27759586"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33133"
                           xFract="0.75015758"
                           y3="0.00727"
                           yFract="0.00086137"
                           z3="4.22505"
                           zFract="0.19014626"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.14514"
                           xFract="-0.01719668"
                           y3="6.28439"
                           yFract="0.74459597"
                           z3="8.39403"
                           zFract="0.37776913"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09958"
                           xFract="0.2487654"
                           y3="4.1957"
                           yFract="0.49712085"
                           z3="4.20667"
                           zFract="0.18931908"/>
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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="0.07138"
                           xFract="0.00845735"
                           y3="2.02675"
                           yFract="0.24013626"
                           z3="6.3720"
                           zFract="0.28676868"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24832109"
                           y3="0.00256"
                           yFract="0.00030332"
                           z3="6.35534"
                           zFract="0.2860189"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00259834"
                           y3="0.02152"
                           yFract="0.00254976"
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                           zFract="0.19010981"/>
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                           xFract="0.00371564"
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                           yFract="0.00164336"
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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.11">
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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="0.2500237"
                           y3="6.3246"
                           yFract="0.74936019"
                           z3="9.58462"
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                           xFract="0.5027346"
                           y3="2.12637"
                           yFract="0.25193957"
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                           zFract="0.37763456"/>
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                           xFract="0.75111137"
                           y3="4.16906"
                           yFract="0.49396445"
                           z3="8.45517"
                           zFract="0.3805207"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33823"
                           xFract="0.75097512"
                           y3="4.20361"
                           yFract="0.49805806"
                           z3="4.20354"
                           zFract="0.18917822"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.00155806"
                           y3="0.00873"
                           yFract="0.00103436"
                           z3="6.35715"
                           zFract="0.28610036"/>
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                           x3="2.12016"
                           xFract="0.25120379"
                           y3="0.13005"
                           yFract="0.01540877"
                           z3="8.39206"
                           zFract="0.37768047"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23186"
                           xFract="0.50140521"
                           y3="6.33314"
                           yFract="0.75037204"
                           z3="4.17246"
                           zFract="0.18777948"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10378"
                           xFract="0.24926303"
                           y3="2.13809"
                           yFract="0.2533282"
                           z3="6.31749"
                           zFract="0.28431548"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02057"
                           xFract="-0.0024372"
                           y3="2.15411"
                           yFract="0.2552263"
                           z3="8.38465"
                           zFract="0.37734698"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3162"
                           xFract="0.74836493"
                           y3="0.04699"
                           yFract="0.00556754"
                           z3="8.38876"
                           zFract="0.37753195"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22068"
                           xFract="0.50008057"
                           y3="0.00359"
                           yFract="0.00042536"
                           z3="6.33328"
                           zFract="0.2850261"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09925"
                           xFract="0.2487263"
                           y3="0.00043"
                           yFract="0.00005095"
                           z3="4.18181"
                           zFract="0.18820027"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25141"
                           xFract="0.50372156"
                           y3="2.12943"
                           yFract="0.25230213"
                           z3="4.18229"
                           zFract="0.18822187"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.01743"
                           xFract="-0.00206517"
                           y3="6.31293"
                           yFract="0.74797749"
                           z3="4.19171"
                           zFract="0.18864581"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00867"
                           xFract="-0.00102725"
                           y3="4.21069"
                           yFract="0.49889692"
                           z3="6.33485"
                           zFract="0.28509676"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32297"
                           xFract="0.74916706"
                           y3="2.13529"
                           yFract="0.25299645"
                           z3="6.35262"
                           zFract="0.28589649"/>
                     <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="2.10947"
                           xFract="0.2499372"
                           y3="4.07352"
                           yFract="0.48264455"
                           z3="8.51765"
                           zFract="0.38333258"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.35406"
                           xFract="0.51588389"
                           y3="6.30564"
                           yFract="0.74711374"
                           z3="8.40483"
                           zFract="0.37825518"/>
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                           id="a33"
                           x3="6.34852"
                           xFract="0.75219431"
                           y3="6.2999"
                           yFract="0.74643365"
                           z3="6.28441"
                           zFract="0.28282673"/>
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                           x3="4.22735"
                           xFract="0.50087085"
                           y3="4.20186"
                           yFract="0.49785071"
                           z3="6.35166"
                           zFract="0.28585329"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a37"
                           x3="-0.01399"
                           xFract="-0.00165758"
                           y3="2.12361"
                           yFract="0.25161256"
                           z3="4.24432"
                           zFract="0.1910135"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09415"
                           xFract="0.24812204"
                           y3="6.30549"
                           yFract="0.74709597"
                           z3="6.18155"
                           zFract="0.27819757"/>
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                           id="a39"
                           x3="6.33259"
                           xFract="0.75030687"
                           y3="0.00684"
                           yFract="0.00081043"
                           z3="4.22287"
                           zFract="0.19004815"/>
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                           xFract="-0.01631635"
                           y3="6.29083"
                           yFract="0.745359"
                           z3="8.39643"
                           zFract="0.37787714"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10018"
                           xFract="0.24883649"
                           y3="4.20407"
                           yFract="0.49811256"
                           z3="4.21216"
                           zFract="0.18956616"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.06062"
                           xFract="0.00718246"
                           y3="2.03994"
                           yFract="0.24169905"
                           z3="6.36696"
                           zFract="0.28654185"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
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                     <bond atomRefs2="a39 a60" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
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                     <bond atomRefs2="a41 a77" 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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.10996"
                           xFract="0.24999526"
                           y3="6.32404"
                           yFract="0.74929384"
                           z3="9.63302"
                           zFract="0.43352925"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24957"
                           xFract="0.50350355"
                           y3="2.1265"
                           yFract="0.25195498"
                           z3="8.38786"
                           zFract="0.37749145"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34096"
                           xFract="0.75129858"
                           y3="4.16074"
                           yFract="0.49297867"
                           z3="8.46317"
                           zFract="0.38088074"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33656"
                           xFract="0.75077725"
                           y3="4.20161"
                           yFract="0.49782109"
                           z3="4.20112"
                           zFract="0.18906931"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01872"
                           xFract="0.00221801"
                           y3="0.00877"
                           yFract="0.0010391"
                           z3="6.36434"
                           zFract="0.28642394"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12156"
                           xFract="0.25136967"
                           y3="0.12195"
                           yFract="0.01444905"
                           z3="8.38446"
                           zFract="0.37733843"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2322"
                           xFract="0.5014455"
                           y3="6.33594"
                           yFract="0.75070379"
                           z3="4.16751"
                           zFract="0.18755671"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10618"
                           xFract="0.24954739"
                           y3="2.1390"
                           yFract="0.25343602"
                           z3="6.30909"
                           zFract="0.28393744"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02745"
                           xFract="-0.00325237"
                           y3="2.15719"
                           yFract="0.25559123"
                           z3="8.38325"
                           zFract="0.37728398"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31555"
                           xFract="0.74828791"
                           y3="0.05472"
                           yFract="0.00648341"
                           z3="8.38921"
                           zFract="0.37755221"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2168"
                           xFract="0.49962085"
                           y3="0.00241"
                           yFract="0.00028555"
                           z3="6.33392"
                           zFract="0.28505491"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10099"
                           xFract="0.24893246"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="4.17891"
                           zFract="0.18806976"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25095"
                           xFract="0.50366706"
                           y3="2.1296"
                           yFract="0.25232227"
                           z3="4.18132"
                           zFract="0.18817822"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02096"
                           xFract="-0.00248341"
                           y3="6.31066"
                           yFract="0.74770853"
                           z3="4.18782"
                           zFract="0.18847075"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00853"
                           xFract="-0.00101066"
                           y3="4.21027"
                           yFract="0.49884716"
                           z3="6.3390"
                           zFract="0.28528353"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32027"
                           xFract="0.74884716"
                           y3="2.13871"
                           yFract="0.25340166"
                           z3="6.35689"
                           zFract="0.28608866"/>
                     <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="2.11082"
                           xFract="0.25009716"
                           y3="4.07112"
                           yFract="0.48236019"
                           z3="8.5314"
                           zFract="0.3839514"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.34997"
                           xFract="0.51539929"
                           y3="6.3037"
                           yFract="0.74688389"
                           z3="8.40168"
                           zFract="0.37811341"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34908"
                           xFract="0.75226066"
                           y3="6.29795"
                           yFract="0.74620261"
                           z3="6.27509"
                           zFract="0.28240729"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22539"
                           xFract="0.50063863"
                           y3="4.20103"
                           yFract="0.49775237"
                           z3="6.35555"
                           zFract="0.28602835"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01382"
                           xFract="-0.00163744"
                           y3="2.12321"
                           yFract="0.25156517"
                           z3="4.24908"
                           zFract="0.19122772"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0948"
                           xFract="0.24819905"
                           y3="6.30327"
                           yFract="0.74683294"
                           z3="6.17419"
                           zFract="0.27786634"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33191"
                           xFract="0.7502263"
                           y3="0.00795"
                           yFract="0.00094194"
                           z3="4.22604"
                           zFract="0.19019082"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.13525"
                           xFract="-0.01602488"
                           y3="6.28692"
                           yFract="0.74489573"
                           z3="8.39852"
                           zFract="0.3779712"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10077"
                           xFract="0.2489064"
                           y3="4.19867"
                           yFract="0.49747275"
                           z3="4.20571"
                           zFract="0.18927588"/>
                     <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="0.06709"
                           xFract="0.00794905"
                           y3="2.03111"
                           yFract="0.24065284"
                           z3="6.36777"
                           zFract="0.28657831"/>
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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="2.09776"
                           xFract="0.24854976"
                           y3="0.00081"
                           yFract="0.00009597"
                           z3="6.35168"
                           zFract="0.28585419"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00247275"
                           y3="0.02036"
                           yFract="0.00241232"
                           z3="4.22456"
                           zFract="0.19012421"/>
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                           xFract="0.00346564"
                           y3="0.01408"
                           yFract="0.00166825"
                           z3="8.4681"
                           zFract="0.38110261"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24491114"
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                           zFract="0.18978353"/>
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                           y3="2.08338"
                           yFract="0.24684597"
                           z3="8.46385"
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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="0.49048815"
                           y3="2.05012"
                           yFract="0.24290521"
                           z3="6.3358"
                           zFract="0.28513951"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75019905"
                           y3="-0.04669"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49657109"
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                           y3="-0.0185"
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                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" 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.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11057"
                           xFract="0.25006754"
                           y3="6.32671"
                           yFract="0.74961019"
                           z3="9.67584"
                           zFract="0.43545635"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.25367"
                           xFract="0.50398934"
                           y3="2.1215"
                           yFract="0.25136256"
                           z3="8.39111"
                           zFract="0.37763771"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34309"
                           xFract="0.75155095"
                           y3="4.15897"
                           yFract="0.49276896"
                           z3="8.48233"
                           zFract="0.38174302"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33107"
                           xFract="0.75012678"
                           y3="4.19714"
                           yFract="0.49729147"
                           z3="4.20034"
                           zFract="0.1890342"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02332"
                           xFract="0.00276303"
                           y3="0.00986"
                           yFract="0.00116825"
                           z3="6.37487"
                           zFract="0.28689784"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12407"
                           xFract="0.25166706"
                           y3="0.09738"
                           yFract="0.01153791"
                           z3="8.38582"
                           zFract="0.37739964"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22634"
                           xFract="0.50075118"
                           y3="6.33936"
                           yFract="0.751109"
                           z3="4.16019"
                           zFract="0.18722727"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10877"
                           xFract="0.24985427"
                           y3="2.14027"
                           yFract="0.25358649"
                           z3="6.30311"
                           zFract="0.28366832"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03101"
                           xFract="-0.00367417"
                           y3="2.15524"
                           yFract="0.25536019"
                           z3="8.39019"
                           zFract="0.37759631"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31569"
                           xFract="0.7483045"
                           y3="0.05648"
                           yFract="0.00669194"
                           z3="8.39887"
                           zFract="0.37798695"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21251"
                           xFract="0.49911256"
                           y3="-0.00078"
                           yFract="-0.00009242"
                           z3="6.33663"
                           zFract="0.28517687"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10371"
                           xFract="0.24925474"
                           y3="0.00772"
                           yFract="0.00091469"
                           z3="4.17554"
                           zFract="0.18791809"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25112"
                           xFract="0.5036872"
                           y3="2.12838"
                           yFract="0.25217773"
                           z3="4.18464"
                           zFract="0.18832763"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02437"
                           xFract="-0.00288744"
                           y3="6.30737"
                           yFract="0.74731872"
                           z3="4.18205"
                           zFract="0.18821107"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00726"
                           xFract="-0.00086019"
                           y3="4.20986"
                           yFract="0.49879858"
                           z3="6.34799"
                           zFract="0.28568812"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31607"
                           xFract="0.74834953"
                           y3="2.14397"
                           yFract="0.25402488"
                           z3="6.35978"
                           zFract="0.28621872"/>
                     <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="2.11452"
                           xFract="0.25053555"
                           y3="4.08457"
                           yFract="0.48395379"
                           z3="8.55497"
                           zFract="0.38501215"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.33002"
                           xFract="0.51303555"
                           y3="6.30339"
                           yFract="0.74684716"
                           z3="8.40073"
                           zFract="0.37807066"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34894"
                           xFract="0.75224408"
                           y3="6.30214"
                           yFract="0.74669905"
                           z3="6.26641"
                           zFract="0.28201665"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21926"
                           xFract="0.49991232"
                           y3="4.20181"
                           yFract="0.49784479"
                           z3="6.36062"
                           zFract="0.28625653"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01659"
                           xFract="-0.00196564"
                           y3="2.11921"
                           yFract="0.25109123"
                           z3="4.25665"
                           zFract="0.19156841"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09738"
                           xFract="0.24850474"
                           y3="6.29789"
                           yFract="0.7461955"
                           z3="6.16605"
                           zFract="0.2775"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33238"
                           xFract="0.75028199"
                           y3="0.0118"
                           yFract="0.0013981"
                           z3="4.23433"
                           zFract="0.19056391"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.11678"
                           xFract="-0.01383649"
                           y3="6.28324"
                           yFract="0.74445972"
                           z3="8.40931"
                           zFract="0.3784568"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10396"
                           xFract="0.24928436"
                           y3="4.19485"
                           yFract="0.49702014"
                           z3="4.19173"
                           zFract="0.18864671"/>
                     <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="0.07134"
                           xFract="0.00845261"
                           y3="2.02157"
                           yFract="0.23952251"
                           z3="6.36244"
                           zFract="0.28633843"/>
                     <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="2.09433"
                           xFract="0.24814336"
                           y3="-0.00496"
                           yFract="-0.00058768"
                           z3="6.3564"
                           zFract="0.28606661"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.01599"
                           xFract="0.00189455"
                           y3="0.02324"
                           yFract="0.00275355"
                           z3="4.22823"
                           zFract="0.19028938"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02857"
                           xFract="0.00338507"
                           y3="0.0277"
                           yFract="0.00328199"
                           z3="8.4636"
                           zFract="0.38090009"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25684597"
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                           yFract="0.24539455"
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                           zFract="0.18941179"/>
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                           xFract="0.5000"
                           y3="2.1100"
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                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.16">
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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="0.25017654"
                           y3="6.33071"
                           yFract="0.75008412"
                           z3="9.74008"
                           zFract="0.43834743"/>
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                           xFract="0.50471801"
                           y3="2.11398"
                           yFract="0.25047156"
                           z3="8.3960"
                           zFract="0.37785779"/>
                     <atom elementType="Ni"
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                           x3="6.3463"
                           xFract="0.75193128"
                           y3="4.15631"
                           yFract="0.49245379"
                           z3="8.51108"
                           zFract="0.3830369"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32282"
                           xFract="0.74914929"
                           y3="4.19043"
                           yFract="0.49649645"
                           z3="4.19918"
                           zFract="0.188982"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03021"
                           xFract="0.00357938"
                           y3="0.01149"
                           yFract="0.00136137"
                           z3="6.39066"
                           zFract="0.28760846"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12783"
                           xFract="0.25211256"
                           y3="0.06052"
                           yFract="0.00717062"
                           z3="8.38784"
                           zFract="0.37749055"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21756"
                           xFract="0.4997109"
                           y3="6.3445"
                           yFract="0.75171801"
                           z3="4.1492"
                           zFract="0.18673267"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11266"
                           xFract="0.25031517"
                           y3="2.14216"
                           yFract="0.25381043"
                           z3="6.29415"
                           zFract="0.28326508"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.03634"
                           xFract="-0.00430569"
                           y3="2.15233"
                           yFract="0.2550154"
                           z3="8.40061"
                           zFract="0.37806526"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31589"
                           xFract="0.7483282"
                           y3="0.05912"
                           yFract="0.00700474"
                           z3="8.41337"
                           zFract="0.37863951"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20607"
                           xFract="0.49834953"
                           y3="-0.00555"
                           yFract="-0.00065758"
                           z3="6.34069"
                           zFract="0.28535959"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1078"
                           xFract="0.24973934"
                           y3="0.01214"
                           yFract="0.00143839"
                           z3="4.1705"
                           zFract="0.18769127"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25138"
                           xFract="0.50371801"
                           y3="2.12657"
                           yFract="0.25196327"
                           z3="4.18961"
                           zFract="0.18855131"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.02948"
                           xFract="-0.00349289"
                           y3="6.30245"
                           yFract="0.74673578"
                           z3="4.17339"
                           zFract="0.18782133"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00536"
                           xFract="-0.00063507"
                           y3="4.20925"
                           yFract="0.4987263"
                           z3="6.36147"
                           zFract="0.28629478"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30977"
                           xFract="0.74760308"
                           y3="2.15186"
                           yFract="0.25495972"
                           z3="6.36412"
                           zFract="0.28641404"/>
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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="2.12007"
                           xFract="0.25119313"
                           y3="4.10475"
                           yFract="0.48634479"
                           z3="8.59033"
                           zFract="0.38660351"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.3001"
                           xFract="0.50949052"
                           y3="6.30292"
                           yFract="0.74679147"
                           z3="8.39931"
                           zFract="0.37800675"/>
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                           xFract="0.75221919"
                           y3="6.30841"
                           yFract="0.74744194"
                           z3="6.2534"
                           zFract="0.28143114"/>
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                           xFract="0.49882464"
                           y3="4.20297"
                           yFract="0.49798223"
                           z3="6.36822"
                           zFract="0.28659856"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00245972"
                           y3="2.1132"
                           yFract="0.25037915"
                           z3="4.26801"
                           zFract="0.19207966"/>
                     <atom elementType="Zn"
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                           x3="2.10124"
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                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
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                     <bond atomRefs2="a40 a63" 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.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>
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                           x3="2.11168"
                           xFract="0.25019905"
                           y3="6.3304"
                           yFract="0.75004739"
                           z3="9.72976"
                           zFract="0.43788299"/>
                     <atom elementType="Ni"
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                           x3="4.25267"
                           xFract="0.50387085"
                           y3="2.11505"
                           yFract="0.25059834"
                           z3="8.39591"
                           zFract="0.37785374"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34436"
                           xFract="0.75170142"
                           y3="4.16408"
                           yFract="0.49337441"
                           z3="8.50198"
                           zFract="0.38262736"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32654"
                           xFract="0.74959005"
                           y3="4.1934"
                           yFract="0.49684834"
                           z3="4.20243"
                           zFract="0.18912826"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02467"
                           xFract="0.00292299"
                           y3="0.01238"
                           yFract="0.00146682"
                           z3="6.38091"
                           zFract="0.28716967"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12623"
                           xFract="0.25192299"
                           y3="0.08139"
                           yFract="0.00964336"
                           z3="8.39382"
                           zFract="0.37775968"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22187"
                           xFract="0.50022156"
                           y3="6.34135"
                           yFract="0.75134479"
                           z3="4.15363"
                           zFract="0.18693204"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10922"
                           xFract="0.24990758"
                           y3="2.14251"
                           yFract="0.2538519"
                           z3="6.30367"
                           zFract="0.28369352"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0280"
                           xFract="-0.00331754"
                           y3="2.15057"
                           yFract="0.25480687"
                           z3="8.39768"
                           zFract="0.37793339"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31628"
                           xFract="0.74837441"
                           y3="0.05144"
                           yFract="0.00609479"
                           z3="8.40855"
                           zFract="0.37842259"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21071"
                           xFract="0.49889929"
                           y3="-0.00312"
                           yFract="-0.00036967"
                           z3="6.33839"
                           zFract="0.28525608"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10507"
                           xFract="0.24941588"
                           y3="0.00835"
                           yFract="0.00098934"
                           z3="4.17303"
                           zFract="0.18780513"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25261"
                           xFract="0.50386374"
                           y3="2.12723"
                           yFract="0.25204147"
                           z3="4.1886"
                           zFract="0.18850585"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02718"
                           xFract="-0.00322038"
                           y3="6.30371"
                           yFract="0.74688507"
                           z3="4.17751"
                           zFract="0.18800675"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00662"
                           xFract="-0.00078436"
                           y3="4.2095"
                           yFract="0.49875592"
                           z3="6.35682"
                           zFract="0.28608551"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31259"
                           xFract="0.7479372"
                           y3="2.14981"
                           yFract="0.25471682"
                           z3="6.36201"
                           zFract="0.28631908"/>
                     <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="2.1186"
                           xFract="0.25101896"
                           y3="4.09789"
                           yFract="0.48553199"
                           z3="8.57805"
                           zFract="0.38605086"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.31486"
                           xFract="0.51123934"
                           y3="6.30296"
                           yFract="0.74679621"
                           z3="8.40106"
                           zFract="0.37808551"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34947"
                           xFract="0.75230687"
                           y3="6.30879"
                           yFract="0.74748697"
                           z3="6.26235"
                           zFract="0.28183393"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21386"
                           xFract="0.49927251"
                           y3="4.2028"
                           yFract="0.49796209"
                           z3="6.36496"
                           zFract="0.28645185"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02043"
                           xFract="-0.00242062"
                           y3="2.11532"
                           yFract="0.25063033"
                           z3="4.26246"
                           zFract="0.19182988"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09812"
                           xFract="0.24859242"
                           y3="6.29187"
                           yFract="0.74548223"
                           z3="6.15766"
                           zFract="0.27712241"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33412"
                           xFract="0.75048815"
                           y3="0.01533"
                           yFract="0.00181635"
                           z3="4.24217"
                           zFract="0.19091674"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.10099"
                           xFract="-0.01196564"
                           y3="6.27989"
                           yFract="0.7440628"
                           z3="8.41858"
                           zFract="0.37887399"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10682"
                           xFract="0.24962322"
                           y3="4.19345"
                           yFract="0.49685427"
                           z3="4.18038"
                           zFract="0.18813591"/>
                     <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="0.07137"
                           xFract="0.00845616"
                           y3="2.01501"
                           yFract="0.23874526"
                           z3="6.35875"
                           zFract="0.28617237"/>
                     <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="2.0947"
                           xFract="0.2481872"
                           y3="-0.01121"
                           yFract="-0.0013282"
                           z3="6.35643"
                           zFract="0.28606796"/>
                     <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="0.01352"
                           xFract="0.0016019"
                           y3="0.0229"
                           yFract="0.00271327"
                           z3="4.2321"
                           zFract="0.19046355"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0279"
                           xFract="0.00330569"
                           y3="0.03678"
                           yFract="0.00435782"
                           z3="8.45967"
                           zFract="0.38072322"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.16607"
                           xFract="0.25664336"
                           y3="2.07435"
                           yFract="0.24577607"
                           z3="4.20204"
                           zFract="0.18911071"/>
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                           x3="2.11515"
                           xFract="0.25061019"
                           y3="2.08965"
                           yFract="0.24758886"
                           z3="8.45461"
                           zFract="0.3804955"/>
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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="4.13623"
                           xFract="0.49007464"
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                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a67" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11381"
                           xFract="0.25045142"
                           y3="6.33609"
                           yFract="0.75072156"
                           z3="9.79981"
                           zFract="0.44103555"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24313"
                           xFract="0.50274052"
                           y3="2.10616"
                           yFract="0.24954502"
                           z3="8.40327"
                           zFract="0.37818497"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34413"
                           xFract="0.75167417"
                           y3="4.18085"
                           yFract="0.49536137"
                           z3="8.52294"
                           zFract="0.38357066"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32363"
                           xFract="0.74924526"
                           y3="4.19103"
                           yFract="0.49656754"
                           z3="4.20963"
                           zFract="0.1894523"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02075"
                           xFract="0.00245853"
                           y3="0.01724"
                           yFract="0.00204265"
                           z3="6.3794"
                           zFract="0.28710171"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12774"
                           xFract="0.2521019"
                           y3="0.07966"
                           yFract="0.00943839"
                           z3="8.41305"
                           zFract="0.37862511"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21989"
                           xFract="0.49998697"
                           y3="6.34095"
                           yFract="0.75129739"
                           z3="4.14844"
                           zFract="0.18669847"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1061"
                           xFract="0.24953791"
                           y3="2.14639"
                           yFract="0.25431161"
                           z3="6.31521"
                           zFract="0.28421287"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01386"
                           xFract="-0.00164218"
                           y3="2.14125"
                           yFract="0.25370261"
                           z3="8.40625"
                           zFract="0.37831908"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31772"
                           xFract="0.74854502"
                           y3="0.03472"
                           yFract="0.00411374"
                           z3="8.41843"
                           zFract="0.37886724"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21301"
                           xFract="0.4991718"
                           y3="-0.00408"
                           yFract="-0.00048341"
                           z3="6.3384"
                           zFract="0.28525653"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10417"
                           xFract="0.24930924"
                           y3="0.00522"
                           yFract="0.00061848"
                           z3="4.1721"
                           zFract="0.18776328"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25616"
                           xFract="0.50428436"
                           y3="2.12612"
                           yFract="0.25190995"
                           z3="4.19367"
                           zFract="0.18873402"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02915"
                           xFract="-0.00345379"
                           y3="6.29922"
                           yFract="0.74635308"
                           z3="4.1751"
                           zFract="0.18789829"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00714"
                           xFract="-0.00084597"
                           y3="4.20924"
                           yFract="0.49872512"
                           z3="6.36563"
                           zFract="0.286482"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31028"
                           xFract="0.74766351"
                           y3="2.15691"
                           yFract="0.25555806"
                           z3="6.36355"
                           zFract="0.28638839"/>
                     <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="2.12344"
                           xFract="0.25159242"
                           y3="4.11113"
                           yFract="0.48710071"
                           z3="8.6010"
                           zFract="0.38708371"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30758"
                           xFract="0.51037678"
                           y3="6.30225"
                           yFract="0.74671209"
                           z3="8.40357"
                           zFract="0.37819847"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35117"
                           xFract="0.75250829"
                           y3="6.31966"
                           yFract="0.74877488"
                           z3="6.2661"
                           zFract="0.2820027"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20964"
                           xFract="0.49877251"
                           y3="4.20418"
                           yFract="0.49812559"
                           z3="6.36819"
                           zFract="0.28659721"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02595"
                           xFract="-0.00307464"
                           y3="2.11164"
                           yFract="0.25019431"
                           z3="4.26523"
                           zFract="0.19195455"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09563"
                           xFract="0.24829739"
                           y3="6.2848"
                           yFract="0.74464455"
                           z3="6.14895"
                           zFract="0.27673042"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33803"
                           xFract="0.75095142"
                           y3="0.01826"
                           yFract="0.00216351"
                           z3="4.24934"
                           zFract="0.19123942"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08943"
                           xFract="-0.01059597"
                           y3="6.2770"
                           yFract="0.74372038"
                           z3="8.42532"
                           zFract="0.37917732"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1091"
                           xFract="0.24989336"
                           y3="4.1960"
                           yFract="0.4971564"
                           z3="4.17353"
                           zFract="0.18782763"/>
                     <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="0.06399"
                           xFract="0.00758175"
                           y3="2.01348"
                           yFract="0.23856398"
                           z3="6.35806"
                           zFract="0.28614131"/>
                     <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="2.1015"
                           xFract="0.24899289"
                           y3="-0.01815"
                           yFract="-0.00215047"
                           z3="6.34878"
                           zFract="0.28572367"/>
                     <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="0.0151"
                           xFract="0.0017891"
                           y3="0.01681"
                           yFract="0.00199171"
                           z3="4.23645"
                           zFract="0.19065932"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02737"
                           xFract="0.00324289"
                           y3="0.03799"
                           yFract="0.00450118"
                           z3="8.4568"
                           zFract="0.38059406"/>
                     <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="0.25623341"
                           y3="2.07612"
                           yFract="0.24598578"
                           z3="4.19808"
                           zFract="0.18893249"/>
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                           xFract="0.25111967"
                           y3="2.08574"
                           yFract="0.24712559"
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.49107701"
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                           yFract="0.24450355"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49820972"
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                           xFract="0.49696564"
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                           yFract="0.00072156"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74708412"
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                           yFract="0.25257346"
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                           xFract="0.74961848"
                           y3="2.12706"
                           yFract="0.25202133"
                           z3="8.56714"
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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="0.0077346"
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                           yFract="0.76570142"
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                           zFract="0.28558416"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11201"
                           xFract="0.25023815"
                           y3="4.23799"
                           yFract="0.50213152"
                           z3="6.2478"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="-0.00388152"
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                           yFract="0.49711848"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.21">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.33932"
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                           z3="9.82371"
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                           yFract="0.24907701"
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                           xFract="0.7500"
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                           y3="4.19055"
                           yFract="0.49651066"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.00225711"
                           y3="0.01932"
                           yFract="0.0022891"
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                           xFract="0.2521481"
                           y3="0.0803"
                           yFract="0.00951422"
                           z3="8.42226"
                           zFract="0.3790396"/>
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                           y3="2.1100"
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                           yFract="0.75125474"
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                           zFract="0.18662151"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="2.14813"
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                           z3="6.32118"
                           zFract="0.28448155"/>
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                           yFract="0.2531718"
                           z3="8.41017"
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                           y3="0.02598"
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                           xFract="0.49931635"
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                           zFract="0.28523087"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="0.00383"
                           yFract="0.00045379"
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                           y3="2.1256"
                           yFract="0.25184834"
                           z3="4.1959"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.7500"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           y3="6.29684"
                           yFract="0.74607109"
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                           zFract="0.18787264"/>
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                           y3="4.20925"
                           yFract="0.4987263"
                           z3="6.36983"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="2.16057"
                           yFract="0.25599171"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25187441"
                           y3="4.11682"
                           yFract="0.48777488"
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                           zFract="0.38757651"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           x3="4.30519"
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                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11804"
                           xFract="0.25095261"
                           y3="6.34577"
                           yFract="0.75186848"
                           z3="9.8715"
                           zFract="0.44426193"/>
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                           id="a2"
                           x3="4.22891"
                           xFract="0.50105569"
                           y3="2.09429"
                           yFract="0.24813863"
                           z3="8.41287"
                           zFract="0.37861701"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34295"
                           xFract="0.75153436"
                           y3="4.20594"
                           yFract="0.49833412"
                           z3="8.55235"
                           zFract="0.38489424"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32061"
                           xFract="0.74888744"
                           y3="4.1896"
                           yFract="0.4963981"
                           z3="4.22226"
                           zFract="0.1900207"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01564"
                           xFract="0.00185308"
                           y3="0.0235"
                           yFract="0.00278436"
                           z3="6.37489"
                           zFract="0.28689874"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12891"
                           xFract="0.25224052"
                           y3="0.08156"
                           yFract="0.00966351"
                           z3="8.44068"
                           zFract="0.37986859"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21957"
                           xFract="0.49994905"
                           y3="6.33985"
                           yFract="0.75116706"
                           z3="4.14331"
                           zFract="0.1864676"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10148"
                           xFract="0.24899052"
                           y3="2.15162"
                           yFract="0.25493128"
                           z3="6.33313"
                           zFract="0.28501935"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00801"
                           xFract="0.00094905"
                           y3="2.12782"
                           yFract="0.25211137"
                           z3="8.41803"
                           zFract="0.37884923"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32031"
                           xFract="0.7488519"
                           y3="0.00851"
                           yFract="0.00100829"
                           z3="8.43197"
                           zFract="0.3794766"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21666"
                           xFract="0.49960427"
                           y3="-0.00486"
                           yFract="-0.00057583"
                           z3="6.3367"
                           zFract="0.28518002"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.10258"
                           xFract="0.24912085"
                           y3="0.00104"
                           yFract="0.00012322"
                           z3="4.17269"
                           zFract="0.18778983"/>
                     <atom elementType="Mg"
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                           x3="4.26019"
                           xFract="0.50476185"
                           y3="2.12455"
                           yFract="0.25172393"
                           z3="4.20036"
                           zFract="0.1890351"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.03234"
                           xFract="-0.00383175"
                           y3="6.29206"
                           yFract="0.74550474"
                           z3="4.17337"
                           zFract="0.18782043"/>
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                           id="a24"
                           x3="-0.00912"
                           xFract="-0.00108057"
                           y3="4.20928"
                           yFract="0.49872986"
                           z3="6.37823"
                           zFract="0.28704905"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.30762"
                           xFract="0.74734834"
                           y3="2.16791"
                           yFract="0.25686137"
                           z3="6.3684"
                           zFract="0.28660666"/>
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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="2.13059"
                           xFract="0.25243957"
                           y3="4.1282"
                           yFract="0.48912322"
                           z3="8.63383"
                           zFract="0.38856121"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.30042"
                           xFract="0.50952844"
                           y3="6.30064"
                           yFract="0.74652133"
                           z3="8.40779"
                           zFract="0.37838839"/>
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                           id="a33"
                           x3="6.35406"
                           xFract="0.75285071"
                           y3="6.33483"
                           yFract="0.75057227"
                           z3="6.27383"
                           zFract="0.28235059"/>
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                           xFract="0.49819905"
                           y3="4.2063"
                           yFract="0.49837678"
                           z3="6.37251"
                           zFract="0.28679163"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="4.26704"
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                           y3="6.2760"
                           yFract="0.7436019"
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                           xFract="-0.00888507"
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                           yFract="0.74326303"
                           z3="8.43292"
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                           y3="4.19941"
                           yFract="0.49756043"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.23">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="2.11647"
                           xFract="0.25076659"
                           y3="6.34217"
                           yFract="0.75144194"
                           z3="9.84484"
                           zFract="0.44306211"/>
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                           xFract="0.50168246"
                           y3="2.09871"
                           yFract="0.24866232"
                           z3="8.4093"
                           zFract="0.37845635"/>
                     <atom elementType="Ni"
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                           x3="6.34339"
                           xFract="0.75158649"
                           y3="4.19661"
                           yFract="0.49722867"
                           z3="8.54142"
                           zFract="0.38440234"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32174"
                           xFract="0.74902133"
                           y3="4.19013"
                           yFract="0.4964609"
                           z3="4.21756"
                           zFract="0.18980918"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01754"
                           xFract="0.0020782"
                           y3="0.02117"
                           yFract="0.00250829"
                           z3="6.37657"
                           zFract="0.28697435"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12847"
                           xFract="0.25218839"
                           y3="0.08086"
                           yFract="0.00958057"
                           z3="8.43041"
                           zFract="0.37940639"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21969"
                           xFract="0.49996327"
                           y3="6.34026"
                           yFract="0.75121564"
                           z3="4.14522"
                           zFract="0.18655356"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1032"
                           xFract="0.24919431"
                           y3="2.14968"
                           yFract="0.25470142"
                           z3="6.32647"
                           zFract="0.28471962"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00012"
                           xFract="-0.00001422"
                           y3="2.13281"
                           yFract="0.25270261"
                           z3="8.41365"
                           zFract="0.37865212"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31935"
                           xFract="0.74873815"
                           y3="0.01826"
                           yFract="0.00216351"
                           z3="8.42694"
                           zFract="0.37925023"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21531"
                           xFract="0.49944431"
                           y3="-0.00457"
                           yFract="-0.00054147"
                           z3="6.33733"
                           zFract="0.28520837"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10317"
                           xFract="0.24919076"
                           y3="0.00259"
                           yFract="0.00030687"
                           z3="4.17247"
                           zFract="0.18777993"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25869"
                           xFract="0.50458412"
                           y3="2.12513"
                           yFract="0.25179265"
                           z3="4.19787"
                           zFract="0.18892304"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03115"
                           xFract="-0.00369076"
                           y3="6.29472"
                           yFract="0.74581991"
                           z3="4.17402"
                           zFract="0.18784968"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00839"
                           xFract="-0.00099408"
                           y3="4.20926"
                           yFract="0.49872749"
                           z3="6.37355"
                           zFract="0.28683843"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30861"
                           xFract="0.74746564"
                           y3="2.16382"
                           yFract="0.25637678"
                           z3="6.36659"
                           zFract="0.2865252"/>
                     <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="2.12793"
                           xFract="0.25212441"
                           y3="4.12185"
                           yFract="0.48837085"
                           z3="8.62162"
                           zFract="0.3880117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30308"
                           xFract="0.5098436"
                           y3="6.30124"
                           yFract="0.74659242"
                           z3="8.40622"
                           zFract="0.37831773"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35298"
                           xFract="0.75272275"
                           y3="6.32919"
                           yFract="0.74990403"
                           z3="6.27096"
                           zFract="0.28222142"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2066"
                           xFract="0.49841232"
                           y3="4.20551"
                           yFract="0.49828318"
                           z3="6.3709"
                           zFract="0.28671917"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03007"
                           xFract="-0.0035628"
                           y3="2.10902"
                           yFract="0.24988389"
                           z3="4.26636"
                           zFract="0.1920054"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09231"
                           xFract="0.24790403"
                           y3="6.27927"
                           yFract="0.74398934"
                           z3="6.14278"
                           zFract="0.27645275"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34172"
                           xFract="0.75138863"
                           y3="0.02006"
                           yFract="0.00237678"
                           z3="4.25494"
                           zFract="0.19149145"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08036"
                           xFract="-0.00952133"
                           y3="6.27457"
                           yFract="0.74343246"
                           z3="8.4301"
                           zFract="0.37939244"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.11059"
                           xFract="0.25006991"
                           y3="4.19814"
                           yFract="0.49740995"
                           z3="4.16979"
                           zFract="0.18765932"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.05524"
                           xFract="0.00654502"
                           y3="2.01352"
                           yFract="0.23856872"
                           z3="6.35927"
                           zFract="0.28619577"/>
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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="2.10833"
                           xFract="0.24980213"
                           y3="-0.02301"
                           yFract="-0.0027263"
                           z3="6.34226"
                           zFract="0.28543024"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00203791"
                           y3="0.00912"
                           yFract="0.00108057"
                           z3="4.2404"
                           zFract="0.19083708"/>
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                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
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                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" 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 a68" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
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                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
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                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
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                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11721"
                           xFract="0.25085427"
                           y3="6.34313"
                           yFract="0.75155569"
                           z3="9.83935"
                           zFract="0.44281503"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23798"
                           xFract="0.50213033"
                           y3="2.10214"
                           yFract="0.24906872"
                           z3="8.40611"
                           zFract="0.37831278"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34258"
                           xFract="0.75149052"
                           y3="4.19181"
                           yFract="0.49665995"
                           z3="8.53785"
                           zFract="0.38424167"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32328"
                           xFract="0.74920379"
                           y3="4.19327"
                           yFract="0.49683294"
                           z3="4.21936"
                           zFract="0.18989019"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02073"
                           xFract="0.00245616"
                           y3="0.01859"
                           yFract="0.00220261"
                           z3="6.37608"
                           zFract="0.2869523"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12714"
                           xFract="0.25203081"
                           y3="0.08169"
                           yFract="0.00967891"
                           z3="8.42546"
                           zFract="0.37918362"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22262"
                           xFract="0.50031043"
                           y3="6.34039"
                           yFract="0.75123104"
                           z3="4.14933"
                           zFract="0.18673852"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10459"
                           xFract="0.249359"
                           y3="2.14798"
                           yFract="0.2545"
                           z3="6.32314"
                           zFract="0.28456976"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00332"
                           xFract="-0.00039336"
                           y3="2.13544"
                           yFract="0.25301422"
                           z3="8.41194"
                           zFract="0.37857516"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31982"
                           xFract="0.74879384"
                           y3="0.02045"
                           yFract="0.00242299"
                           z3="8.42517"
                           zFract="0.37917057"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21408"
                           xFract="0.49929858"
                           y3="-0.00408"
                           yFract="-0.00048341"
                           z3="6.33527"
                           zFract="0.28511566"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10375"
                           xFract="0.24925948"
                           y3="0.0046"
                           yFract="0.00054502"
                           z3="4.17556"
                           zFract="0.18791899"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25562"
                           xFract="0.50422038"
                           y3="2.1253"
                           yFract="0.2518128"
                           z3="4.19585"
                           zFract="0.18883213"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03189"
                           xFract="-0.00377844"
                           y3="6.29413"
                           yFract="0.74575"
                           z3="4.17663"
                           zFract="0.18796715"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01024"
                           xFract="-0.00121327"
                           y3="4.21004"
                           yFract="0.49881991"
                           z3="6.37295"
                           zFract="0.28681143"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30971"
                           xFract="0.74759597"
                           y3="2.1641"
                           yFract="0.25640995"
                           z3="6.37195"
                           zFract="0.28676643"/>
                     <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="2.12736"
                           xFract="0.25205687"
                           y3="4.11809"
                           yFract="0.48792536"
                           z3="8.62004"
                           zFract="0.38794059"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30529"
                           xFract="0.51010545"
                           y3="6.30071"
                           yFract="0.74652962"
                           z3="8.40703"
                           zFract="0.37835419"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35312"
                           xFract="0.75273934"
                           y3="6.32572"
                           yFract="0.74949289"
                           z3="6.27216"
                           zFract="0.28227543"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20872"
                           xFract="0.49866351"
                           y3="4.20564"
                           yFract="0.49829858"
                           z3="6.37066"
                           zFract="0.28670837"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0263"
                           xFract="-0.00311611"
                           y3="2.1113"
                           yFract="0.25015403"
                           z3="4.2634"
                           zFract="0.19187219"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09089"
                           xFract="0.24773578"
                           y3="6.28315"
                           yFract="0.74444905"
                           z3="6.14902"
                           zFract="0.27673357"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34089"
                           xFract="0.75129028"
                           y3="0.01769"
                           yFract="0.00209597"
                           z3="4.2522"
                           zFract="0.19136814"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08223"
                           xFract="-0.00974289"
                           y3="6.2753"
                           yFract="0.74351896"
                           z3="8.4277"
                           zFract="0.37928443"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10892"
                           xFract="0.24987204"
                           y3="4.19608"
                           yFract="0.49716588"
                           z3="4.17575"
                           zFract="0.18792754"/>
                     <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="0.05274"
                           xFract="0.00624882"
                           y3="2.0157"
                           yFract="0.23882701"
                           z3="6.36302"
                           zFract="0.28636454"/>
                     <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="2.10704"
                           xFract="0.24964929"
                           y3="-0.01815"
                           yFract="-0.00215047"
                           z3="6.34629"
                           zFract="0.28561161"/>
                     <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="0.01713"
                           xFract="0.00202962"
                           y3="0.00549"
                           yFract="0.00065047"
                           z3="4.24005"
                           zFract="0.19082133"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02988"
                           xFract="0.00354028"
                           y3="0.0305"
                           yFract="0.00361374"
                           z3="8.45766"
                           zFract="0.38063276"/>
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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="0.25561848"
                           y3="2.0764"
                           yFract="0.24601896"
                           z3="4.20084"
                           zFract="0.18905671"/>
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                           xFract="0.25147867"
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                           yFract="0.24697986"
                           z3="8.43622"
                           zFract="0.37966787"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49222038"
                           y3="2.06854"
                           yFract="0.24508768"
                           z3="6.31655"
                           zFract="0.28427318"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74970498"
                           y3="-0.07644"
                           yFract="-0.00905687"
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                           zFract="0.28726643"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49813981"
                           y3="0.02155"
                           yFract="0.00255332"
                           z3="4.24498"
                           zFract="0.1910432"/>
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                           xFract="0.49683057"
                           y3="0.00261"
                           yFract="0.00030924"
                           z3="8.43596"
                           zFract="0.37965617"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3069"
                           xFract="0.74726303"
                           y3="2.13244"
                           yFract="0.25265877"
                           z3="4.26852"
                           zFract="0.19210261"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.32862"
                           xFract="0.74983649"
                           y3="2.1268"
                           yFract="0.25199052"
                           z3="8.56414"
                           zFract="0.38542484"/>
                     <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"
                           id="a63"
                           x3="0.06692"
                           xFract="0.00792891"
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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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                           y3="2.1100"
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                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11755"
                           xFract="0.25089455"
                           y3="6.34358"
                           yFract="0.751609"
                           z3="9.83682"
                           zFract="0.44270117"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23972"
                           xFract="0.50233649"
                           y3="2.10372"
                           yFract="0.24925592"
                           z3="8.40463"
                           zFract="0.37824617"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3422"
                           xFract="0.7514455"
                           y3="4.18959"
                           yFract="0.49639692"
                           z3="8.53621"
                           zFract="0.38416787"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32399"
                           xFract="0.74928791"
                           y3="4.19472"
                           yFract="0.49700474"
                           z3="4.22019"
                           zFract="0.18992754"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0222"
                           xFract="0.00263033"
                           y3="0.0174"
                           yFract="0.00206161"
                           z3="6.37586"
                           zFract="0.28694239"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12652"
                           xFract="0.25195735"
                           y3="0.08208"
                           yFract="0.00972512"
                           z3="8.42318"
                           zFract="0.37908101"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22398"
                           xFract="0.50047156"
                           y3="6.34046"
                           yFract="0.75123934"
                           z3="4.15123"
                           zFract="0.18682403"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10523"
                           xFract="0.24943483"
                           y3="2.1472"
                           yFract="0.25440758"
                           z3="6.3216"
                           zFract="0.28450045"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0048"
                           xFract="-0.00056872"
                           y3="2.13666"
                           yFract="0.25315877"
                           z3="8.41115"
                           zFract="0.3785396"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32004"
                           xFract="0.74881991"
                           y3="0.02146"
                           yFract="0.00254265"
                           z3="8.42436"
                           zFract="0.37913411"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21352"
                           xFract="0.49923223"
                           y3="-0.00386"
                           yFract="-0.00045735"
                           z3="6.33432"
                           zFract="0.28507291"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10402"
                           xFract="0.24929147"
                           y3="0.00552"
                           yFract="0.00065403"
                           z3="4.17699"
                           zFract="0.18798335"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2542"
                           xFract="0.50405213"
                           y3="2.12538"
                           yFract="0.25182227"
                           z3="4.19492"
                           zFract="0.18879028"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03223"
                           xFract="-0.00381872"
                           y3="6.29386"
                           yFract="0.74571801"
                           z3="4.17783"
                           zFract="0.18802115"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01109"
                           xFract="-0.00131398"
                           y3="4.21039"
                           yFract="0.49886137"
                           z3="6.37268"
                           zFract="0.28679928"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31021"
                           xFract="0.74765521"
                           y3="2.16424"
                           yFract="0.25642654"
                           z3="6.37442"
                           zFract="0.28687759"/>
                     <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="2.12709"
                           xFract="0.25202488"
                           y3="4.11636"
                           yFract="0.48772038"
                           z3="8.61931"
                           zFract="0.38790774"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.3063"
                           xFract="0.51022512"
                           y3="6.30046"
                           yFract="0.7465"
                           z3="8.4074"
                           zFract="0.37837084"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35318"
                           xFract="0.75274645"
                           y3="6.32413"
                           yFract="0.7493045"
                           z3="6.27271"
                           zFract="0.28230018"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20969"
                           xFract="0.49877844"
                           y3="4.2057"
                           yFract="0.49830569"
                           z3="6.37054"
                           zFract="0.28670297"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02456"
                           xFract="-0.00290995"
                           y3="2.11235"
                           yFract="0.25027844"
                           z3="4.26204"
                           zFract="0.19181098"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09024"
                           xFract="0.24765877"
                           y3="6.28494"
                           yFract="0.74466114"
                           z3="6.1519"
                           zFract="0.27686319"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3405"
                           xFract="0.75124408"
                           y3="0.0166"
                           yFract="0.00196682"
                           z3="4.25093"
                           zFract="0.19131098"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0831"
                           xFract="-0.00984597"
                           y3="6.27564"
                           yFract="0.74355924"
                           z3="8.4266"
                           zFract="0.37923492"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10815"
                           xFract="0.24978081"
                           y3="4.19513"
                           yFract="0.49705332"
                           z3="4.17851"
                           zFract="0.18805176"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.05159"
                           xFract="0.00611256"
                           y3="2.0167"
                           yFract="0.2389455"
                           z3="6.36475"
                           zFract="0.28644239"/>
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                           id="a44"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10645"
                           xFract="0.24957938"
                           y3="-0.01591"
                           yFract="-0.00188507"
                           z3="6.34814"
                           zFract="0.28569487"/>
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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="0.00202607"
                           y3="0.00382"
                           yFract="0.00045261"
                           z3="4.23989"
                           zFract="0.19081413"/>
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                           xFract="0.00366351"
                           y3="0.02792"
                           yFract="0.00330806"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <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="0.2509218"
                           y3="6.34407"
                           yFract="0.75166706"
                           z3="9.84054"
                           zFract="0.44286859"/>
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                           xFract="0.50245735"
                           y3="2.10466"
                           yFract="0.2493673"
                           z3="8.40374"
                           zFract="0.37820612"/>
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                           x3="6.34197"
                           xFract="0.75141825"
                           y3="4.18837"
                           yFract="0.49625237"
                           z3="8.53523"
                           zFract="0.38412376"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32444"
                           xFract="0.74934123"
                           y3="4.19564"
                           yFract="0.49711374"
                           z3="4.22084"
                           zFract="0.1899568"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
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                           xFract="0.00271327"
                           y3="0.01679"
                           yFract="0.00198934"
                           z3="6.37577"
                           zFract="0.28693834"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12619"
                           xFract="0.25191825"
                           y3="0.0824"
                           yFract="0.00976303"
                           z3="8.42198"
                           zFract="0.379027"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22455"
                           xFract="0.5005391"
                           y3="6.34038"
                           yFract="0.75122986"
                           z3="4.15239"
                           zFract="0.18687624"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1055"
                           xFract="0.24946682"
                           y3="2.14673"
                           yFract="0.2543519"
                           z3="6.32092"
                           zFract="0.28446985"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00562"
                           xFract="-0.00066588"
                           y3="2.13743"
                           yFract="0.25325"
                           z3="8.4107"
                           zFract="0.37851935"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32016"
                           xFract="0.74883412"
                           y3="0.02188"
                           yFract="0.00259242"
                           z3="8.42386"
                           zFract="0.37911161"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21336"
                           xFract="0.49921327"
                           y3="-0.00374"
                           yFract="-0.00044313"
                           z3="6.33387"
                           zFract="0.28505266"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10413"
                           xFract="0.2493045"
                           y3="0.00588"
                           yFract="0.00069668"
                           z3="4.17783"
                           zFract="0.18802115"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25349"
                           xFract="0.50396801"
                           y3="2.12547"
                           yFract="0.25183294"
                           z3="4.19433"
                           zFract="0.18876373"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.0324"
                           xFract="-0.00383886"
                           y3="6.29366"
                           yFract="0.74569431"
                           z3="4.17867"
                           zFract="0.18805896"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01167"
                           xFract="-0.0013827"
                           y3="4.21061"
                           yFract="0.49888744"
                           z3="6.3726"
                           zFract="0.28679568"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31061"
                           xFract="0.74770261"
                           y3="2.16429"
                           yFract="0.25643246"
                           z3="6.37607"
                           zFract="0.28695185"/>
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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="2.12691"
                           xFract="0.25200355"
                           y3="4.11533"
                           yFract="0.48759834"
                           z3="8.61904"
                           zFract="0.38789559"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.30701"
                           xFract="0.51030924"
                           y3="6.30036"
                           yFract="0.74648815"
                           z3="8.40795"
                           zFract="0.37839559"/>
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                           id="a33"
                           x3="6.35322"
                           xFract="0.75275118"
                           y3="6.32333"
                           yFract="0.74920972"
                           z3="6.27336"
                           zFract="0.28232943"/>
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                           xFract="0.49885664"
                           y3="4.20579"
                           yFract="0.49831635"
                           z3="6.37048"
                           zFract="0.28670027"/>
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                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a37"
                           x3="-0.02359"
                           xFract="-0.00279502"
                           y3="2.11301"
                           yFract="0.25035664"
                           z3="4.26116"
                           zFract="0.19177138"/>
                     <atom elementType="Zn"
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                           x3="2.08985"
                           xFract="0.24761256"
                           y3="6.28598"
                           yFract="0.74478436"
                           z3="6.15353"
                           zFract="0.27693654"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34032"
                           xFract="0.75122275"
                           y3="0.01598"
                           yFract="0.00189336"
                           z3="4.25019"
                           zFract="0.19127768"/>
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                           x3="-0.08366"
                           xFract="-0.00991232"
                           y3="6.27584"
                           yFract="0.74358294"
                           z3="8.42618"
                           zFract="0.37921602"/>
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                           id="a41"
                           x3="2.10761"
                           xFract="0.24971682"
                           y3="4.19475"
                           yFract="0.49700829"
                           z3="4.1804"
                           zFract="0.18813681"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.05073"
                           xFract="0.00601066"
                           y3="2.01733"
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                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
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                     <bond atomRefs2="a39 a60" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" 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.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>
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                           id="a1"
                           x3="2.11855"
                           xFract="0.25101303"
                           y3="6.34571"
                           yFract="0.75186137"
                           z3="9.8529"
                           zFract="0.44342484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24415"
                           xFract="0.50286137"
                           y3="2.1078"
                           yFract="0.24973934"
                           z3="8.40078"
                           zFract="0.37807291"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34118"
                           xFract="0.75132464"
                           y3="4.18432"
                           yFract="0.49577251"
                           z3="8.53199"
                           zFract="0.38397795"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32592"
                           xFract="0.74951659"
                           y3="4.19873"
                           yFract="0.49747986"
                           z3="4.2230"
                           zFract="0.19005401"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02522"
                           xFract="0.00298815"
                           y3="0.01474"
                           yFract="0.00174645"
                           z3="6.37547"
                           zFract="0.28692484"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12509"
                           xFract="0.25178791"
                           y3="0.08345"
                           yFract="0.00988744"
                           z3="8.4180"
                           zFract="0.37884788"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22647"
                           xFract="0.50076659"
                           y3="6.34012"
                           yFract="0.75119905"
                           z3="4.15623"
                           zFract="0.18704905"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1064"
                           xFract="0.24957346"
                           y3="2.14515"
                           yFract="0.25416469"
                           z3="6.31868"
                           zFract="0.28436904"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00835"
                           xFract="-0.00098934"
                           y3="2.14001"
                           yFract="0.25355569"
                           z3="8.4092"
                           zFract="0.37845185"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32058"
                           xFract="0.74888389"
                           y3="0.02329"
                           yFract="0.00275948"
                           z3="8.4222"
                           zFract="0.3790369"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21282"
                           xFract="0.49914929"
                           y3="-0.00332"
                           yFract="-0.00039336"
                           z3="6.33237"
                           zFract="0.28498515"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10449"
                           xFract="0.24934716"
                           y3="0.00705"
                           yFract="0.00083531"
                           z3="4.18062"
                           zFract="0.18814671"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2511"
                           xFract="0.50368483"
                           y3="2.12577"
                           yFract="0.25186848"
                           z3="4.19235"
                           zFract="0.18867462"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03297"
                           xFract="-0.0039064"
                           y3="6.2930"
                           yFract="0.74561611"
                           z3="4.18144"
                           zFract="0.18818362"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.0136"
                           xFract="-0.00161137"
                           y3="4.21133"
                           yFract="0.49897275"
                           z3="6.37234"
                           zFract="0.28678398"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31192"
                           xFract="0.74785782"
                           y3="2.16447"
                           yFract="0.25645379"
                           z3="6.38152"
                           zFract="0.28719712"/>
                     <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="2.12631"
                           xFract="0.25193246"
                           y3="4.11189"
                           yFract="0.48719076"
                           z3="8.61813"
                           zFract="0.38785464"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30938"
                           xFract="0.51059005"
                           y3="6.30003"
                           yFract="0.74644905"
                           z3="8.40978"
                           zFract="0.37847795"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35334"
                           xFract="0.7527654"
                           y3="6.32067"
                           yFract="0.74889455"
                           z3="6.27553"
                           zFract="0.28242709"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21256"
                           xFract="0.49911848"
                           y3="4.20608"
                           yFract="0.49835071"
                           z3="6.37029"
                           zFract="0.28669172"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0204"
                           xFract="-0.00241706"
                           y3="2.11523"
                           yFract="0.25061967"
                           z3="4.25826"
                           zFract="0.19164086"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08857"
                           xFract="0.2474609"
                           y3="6.28946"
                           yFract="0.74519668"
                           z3="6.15894"
                           zFract="0.27718002"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33972"
                           xFract="0.75115166"
                           y3="0.01393"
                           yFract="0.00165047"
                           z3="4.2477"
                           zFract="0.19116562"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08552"
                           xFract="-0.0101327"
                           y3="6.27653"
                           yFract="0.74366469"
                           z3="8.4248"
                           zFract="0.37915392"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10583"
                           xFract="0.24950592"
                           y3="4.19351"
                           yFract="0.49686137"
                           z3="4.18671"
                           zFract="0.18842079"/>
                     <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="0.0479"
                           xFract="0.00567536"
                           y3="2.01942"
                           yFract="0.23926777"
                           z3="6.36927"
                           zFract="0.28664581"/>
                     <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="2.10531"
                           xFract="0.24944431"
                           y3="-0.00952"
                           yFract="-0.00112796"
                           z3="6.35296"
                           zFract="0.28591179"/>
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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="0.00203436"
                           y3="-0.00162"
                           yFract="-0.00019194"
                           z3="4.23972"
                           zFract="0.19080648"/>
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                           id="a48"
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                           xFract="0.00403673"
                           y3="0.02053"
                           yFract="0.00243246"
                           z3="8.46216"
                           zFract="0.38083528"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25529621"
                           y3="2.07445"
                           yFract="0.24578791"
                           z3="4.20919"
                           zFract="0.18943249"/>
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                           xFract="0.25130924"
                           y3="2.08878"
                           yFract="0.24748578"
                           z3="8.4408"
                           zFract="0.37987399"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.15581"
                           xFract="0.49239455"
                           y3="2.06846"
                           yFract="0.2450782"
                           z3="6.32389"
                           zFract="0.28460351"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74964692"
                           y3="-0.07689"
                           yFract="-0.00911019"
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                           zFract="0.28743969"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49798934"
                           y3="0.0164"
                           yFract="0.00194313"
                           z3="4.24701"
                           zFract="0.19113456"/>
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                           xFract="0.49667773"
                           y3="-0.00664"
                           yFract="-0.00078673"
                           z3="8.44308"
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                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11949"
                           xFract="0.25112441"
                           y3="6.34782"
                           yFract="0.75211137"
                           z3="9.85834"
                           zFract="0.44366967"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24489"
                           xFract="0.50294905"
                           y3="2.10884"
                           yFract="0.24986256"
                           z3="8.39988"
                           zFract="0.3780324"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34103"
                           xFract="0.75130687"
                           y3="4.18409"
                           yFract="0.49574526"
                           z3="8.53034"
                           zFract="0.38390369"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32651"
                           xFract="0.74958649"
                           y3="4.19985"
                           yFract="0.49761256"
                           z3="4.2249"
                           zFract="0.19013951"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02369"
                           xFract="0.00280687"
                           y3="0.01494"
                           yFract="0.00177014"
                           z3="6.37619"
                           zFract="0.28695725"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1253"
                           xFract="0.2518128"
                           y3="0.08423"
                           yFract="0.00997986"
                           z3="8.41827"
                           zFract="0.37886004"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22461"
                           xFract="0.50054621"
                           y3="6.33895"
                           yFract="0.75106043"
                           z3="4.15772"
                           zFract="0.18711611"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10548"
                           xFract="0.24946445"
                           y3="2.14461"
                           yFract="0.25410071"
                           z3="6.32043"
                           zFract="0.28444779"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00875"
                           xFract="-0.00103673"
                           y3="2.1415"
                           yFract="0.25373223"
                           z3="8.40892"
                           zFract="0.37843924"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32058"
                           xFract="0.74888389"
                           y3="0.02233"
                           yFract="0.00264573"
                           z3="8.42142"
                           zFract="0.3790018"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21449"
                           xFract="0.49934716"
                           y3="-0.00336"
                           yFract="-0.0003981"
                           z3="6.33341"
                           zFract="0.28503195"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10411"
                           xFract="0.24930213"
                           y3="0.00523"
                           yFract="0.00061967"
                           z3="4.18129"
                           zFract="0.18817687"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25179"
                           xFract="0.50376659"
                           y3="2.12637"
                           yFract="0.25193957"
                           z3="4.1914"
                           zFract="0.18863186"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03262"
                           xFract="-0.00386493"
                           y3="6.29273"
                           yFract="0.74558412"
                           z3="4.18357"
                           zFract="0.18827948"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01462"
                           xFract="-0.00173223"
                           y3="4.21162"
                           yFract="0.49900711"
                           z3="6.37298"
                           zFract="0.28681278"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31335"
                           xFract="0.74802725"
                           y3="2.16387"
                           yFract="0.2563827"
                           z3="6.38435"
                           zFract="0.28732448"/>
                     <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="2.12575"
                           xFract="0.25186611"
                           y3="4.11076"
                           yFract="0.48705687"
                           z3="8.61876"
                           zFract="0.38788299"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.31136"
                           xFract="0.51082464"
                           y3="6.30055"
                           yFract="0.74651066"
                           z3="8.41365"
                           zFract="0.37865212"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35323"
                           xFract="0.75275237"
                           y3="6.32145"
                           yFract="0.74898697"
                           z3="6.27956"
                           zFract="0.28260846"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21404"
                           xFract="0.49929384"
                           y3="4.20677"
                           yFract="0.49843246"
                           z3="6.37034"
                           zFract="0.28669397"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02019"
                           xFract="-0.00239218"
                           y3="2.11623"
                           yFract="0.25073815"
                           z3="4.25686"
                           zFract="0.19157786"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08848"
                           xFract="0.24745024"
                           y3="6.29043"
                           yFract="0.74531161"
                           z3="6.1603"
                           zFract="0.27724122"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33988"
                           xFract="0.75117062"
                           y3="0.01369"
                           yFract="0.00162204"
                           z3="4.24694"
                           zFract="0.19113141"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08694"
                           xFract="-0.01030095"
                           y3="6.27683"
                           yFract="0.74370024"
                           z3="8.42721"
                           zFract="0.37926238"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10451"
                           xFract="0.24934953"
                           y3="4.19516"
                           yFract="0.49705687"
                           z3="4.1912"
                           zFract="0.18862286"/>
                     <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="0.04571"
                           xFract="0.00541588"
                           y3="2.02036"
                           yFract="0.23937915"
                           z3="6.37003"
                           zFract="0.28668002"/>
                     <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="2.1058"
                           xFract="0.24950237"
                           y3="-0.00642"
                           yFract="-0.00076066"
                           z3="6.35403"
                           zFract="0.28595995"/>
                     <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="0.01744"
                           xFract="0.00206635"
                           y3="-0.00526"
                           yFract="-0.00062322"
                           z3="4.24029"
                           zFract="0.19083213"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03596"
                           xFract="0.00426066"
                           y3="0.01746"
                           yFract="0.00206872"
                           z3="8.46401"
                           zFract="0.38091854"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
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                           xFract="0.25513981"
                           y3="2.07291"
                           yFract="0.24560545"
                           z3="4.21256"
                           zFract="0.18958416"/>
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                           xFract="0.25129265"
                           y3="2.08993"
                           yFract="0.24762204"
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                           zFract="0.37993114"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49252962"
                           y3="2.06848"
                           yFract="0.24508057"
                           z3="6.32569"
                           zFract="0.28468452"/>
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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="0.74966114"
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                           xFract="0.2500"
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                           xFract="0.24860071"
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                           yFract="0.50078555"
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                           xFract="0.0000"
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                           xFract="0.26494194"
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                     <bond atomRefs2="a37 a47" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.12089"
                           xFract="0.25129028"
                           y3="6.35099"
                           yFract="0.75248697"
                           z3="9.86651"
                           zFract="0.44403735"/>
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                           x3="4.24601"
                           xFract="0.50308175"
                           y3="2.11041"
                           yFract="0.25004858"
                           z3="8.39853"
                           zFract="0.37797165"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3408"
                           xFract="0.75127962"
                           y3="4.18375"
                           yFract="0.49570498"
                           z3="8.52787"
                           zFract="0.38379253"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32739"
                           xFract="0.74969076"
                           y3="4.20153"
                           yFract="0.49781161"
                           z3="4.22775"
                           zFract="0.19026778"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0214"
                           xFract="0.00253555"
                           y3="0.01525"
                           yFract="0.00180687"
                           z3="6.37726"
                           zFract="0.2870054"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12563"
                           xFract="0.2518519"
                           y3="0.0854"
                           yFract="0.01011848"
                           z3="8.41868"
                           zFract="0.37887849"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22182"
                           xFract="0.50021564"
                           y3="6.33719"
                           yFract="0.7508519"
                           z3="4.15996"
                           zFract="0.18721692"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10411"
                           xFract="0.24930213"
                           y3="2.14379"
                           yFract="0.25400355"
                           z3="6.32306"
                           zFract="0.28456616"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00936"
                           xFract="-0.001109"
                           y3="2.14374"
                           yFract="0.25399763"
                           z3="8.40851"
                           zFract="0.37842079"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32057"
                           xFract="0.7488827"
                           y3="0.0209"
                           yFract="0.0024763"
                           z3="8.42025"
                           zFract="0.37894914"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21698"
                           xFract="0.49964218"
                           y3="-0.00342"
                           yFract="-0.00040521"
                           z3="6.33498"
                           zFract="0.28510261"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10353"
                           xFract="0.24923341"
                           y3="0.0025"
                           yFract="0.00029621"
                           z3="4.1823"
                           zFract="0.18822232"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25283"
                           xFract="0.50388981"
                           y3="2.12727"
                           yFract="0.25204621"
                           z3="4.18999"
                           zFract="0.18856841"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0321"
                           xFract="-0.00380332"
                           y3="6.29234"
                           yFract="0.74553791"
                           z3="4.18677"
                           zFract="0.18842349"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01614"
                           xFract="-0.00191232"
                           y3="4.21206"
                           yFract="0.49905924"
                           z3="6.37394"
                           zFract="0.28685599"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3155"
                           xFract="0.74828199"
                           y3="2.16297"
                           yFract="0.25627607"
                           z3="6.38859"
                           zFract="0.2875153"/>
                     <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="2.12491"
                           xFract="0.25176659"
                           y3="4.10906"
                           yFract="0.48685545"
                           z3="8.6197"
                           zFract="0.38792529"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.31434"
                           xFract="0.51117773"
                           y3="6.30134"
                           yFract="0.74660427"
                           z3="8.41947"
                           zFract="0.37891404"/>
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                           id="a33"
                           x3="6.35307"
                           xFract="0.75273341"
                           y3="6.32261"
                           yFract="0.74912441"
                           z3="6.28562"
                           zFract="0.28288119"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21626"
                           xFract="0.49955687"
                           y3="4.20781"
                           yFract="0.49855569"
                           z3="6.37042"
                           zFract="0.28669757"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01987"
                           xFract="-0.00235427"
                           y3="2.11774"
                           yFract="0.25091706"
                           z3="4.25476"
                           zFract="0.19148335"/>
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                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.12243"
                           xFract="0.25147275"
                           y3="6.35446"
                           yFract="0.7528981"
                           z3="9.87547"
                           zFract="0.44444059"/>
                     <atom elementType="Ni"
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                           x3="4.24723"
                           xFract="0.5032263"
                           y3="2.11213"
                           yFract="0.25025237"
                           z3="8.39705"
                           zFract="0.37790504"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34055"
                           xFract="0.75125"
                           y3="4.18337"
                           yFract="0.49565995"
                           z3="8.52516"
                           zFract="0.38367057"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32836"
                           xFract="0.74980569"
                           y3="4.20338"
                           yFract="0.49803081"
                           z3="4.23087"
                           zFract="0.19040819"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01889"
                           xFract="0.00223815"
                           y3="0.01558"
                           yFract="0.00184597"
                           z3="6.37844"
                           zFract="0.28705851"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12598"
                           xFract="0.25189336"
                           y3="0.08668"
                           yFract="0.01027014"
                           z3="8.41913"
                           zFract="0.37889874"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21877"
                           xFract="0.49985427"
                           y3="6.33526"
                           yFract="0.75062322"
                           z3="4.16242"
                           zFract="0.18732763"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1026"
                           xFract="0.24912322"
                           y3="2.1429"
                           yFract="0.2538981"
                           z3="6.32594"
                           zFract="0.28469577"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01002"
                           xFract="-0.0011872"
                           y3="2.1462"
                           yFract="0.2542891"
                           z3="8.40805"
                           zFract="0.37840009"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32056"
                           xFract="0.74888152"
                           y3="0.01933"
                           yFract="0.00229028"
                           z3="8.41896"
                           zFract="0.37889109"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21972"
                           xFract="0.49996682"
                           y3="-0.00348"
                           yFract="-0.00041232"
                           z3="6.3367"
                           zFract="0.28518002"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1029"
                           xFract="0.24915877"
                           y3="-0.00051"
                           yFract="-0.00006043"
                           z3="4.18341"
                           zFract="0.18827228"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25397"
                           xFract="0.50402488"
                           y3="2.12826"
                           yFract="0.25216351"
                           z3="4.18844"
                           zFract="0.18849865"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03153"
                           xFract="-0.00373578"
                           y3="6.29191"
                           yFract="0.74548697"
                           z3="4.19028"
                           zFract="0.18858146"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01781"
                           xFract="-0.00211019"
                           y3="4.21255"
                           yFract="0.4991173"
                           z3="6.37499"
                           zFract="0.28690324"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31786"
                           xFract="0.74856161"
                           y3="2.16197"
                           yFract="0.25615758"
                           z3="6.39324"
                           zFract="0.28772457"/>
                     <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="2.12399"
                           xFract="0.25165758"
                           y3="4.1072"
                           yFract="0.48663507"
                           z3="8.62074"
                           zFract="0.3879721"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.3176"
                           xFract="0.51156398"
                           y3="6.3022"
                           yFract="0.74670616"
                           z3="8.42585"
                           zFract="0.37920117"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3529"
                           xFract="0.75271327"
                           y3="6.32389"
                           yFract="0.74927607"
                           z3="6.29227"
                           zFract="0.28318047"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21869"
                           xFract="0.49984479"
                           y3="4.20895"
                           yFract="0.49869076"
                           z3="6.3705"
                           zFract="0.28670117"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01952"
                           xFract="-0.0023128"
                           y3="2.1194"
                           yFract="0.25111374"
                           z3="4.25245"
                           zFract="0.19137939"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0882"
                           xFract="0.24741706"
                           y3="6.29348"
                           yFract="0.74567299"
                           z3="6.16458"
                           zFract="0.27743384"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34042"
                           xFract="0.7512346"
                           y3="0.01295"
                           yFract="0.00153436"
                           z3="4.24453"
                           zFract="0.19102295"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.09143"
                           xFract="-0.01083294"
                           y3="6.27779"
                           yFract="0.74381398"
                           z3="8.43476"
                           zFract="0.37960216"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10034"
                           xFract="0.24885545"
                           y3="4.20033"
                           yFract="0.49766943"
                           z3="4.20535"
                           zFract="0.18925968"/>
                     <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="0.03879"
                           xFract="0.00459597"
                           y3="2.02332"
                           yFract="0.23972986"
                           z3="6.37243"
                           zFract="0.28678803"/>
                     <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="2.10733"
                           xFract="0.24968365"
                           y3="0.00333"
                           yFract="0.00039455"
                           z3="6.35741"
                           zFract="0.28611206"/>
                     <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="0.0183"
                           xFract="0.00216825"
                           y3="-0.01671"
                           yFract="-0.00197986"
                           z3="4.24208"
                           zFract="0.19091269"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04192"
                           xFract="0.00496682"
                           y3="0.00779"
                           yFract="0.00092299"
                           z3="8.46985"
                           zFract="0.38118137"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14922"
                           xFract="0.25464692"
                           y3="2.06804"
                           yFract="0.24502844"
                           z3="4.22318"
                           zFract="0.19006211"/>
                     <atom elementType="O"
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                           x3="2.12046"
                           xFract="0.25123934"
                           y3="2.09355"
                           yFract="0.24805095"
                           z3="8.4461"
                           zFract="0.38011251"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.16055"
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                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a24 a67" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12431"
                           xFract="0.2516955"
                           y3="6.35944"
                           yFract="0.75348815"
                           z3="9.89931"
                           zFract="0.4455135"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24623"
                           xFract="0.50310782"
                           y3="2.11289"
                           yFract="0.25034242"
                           z3="8.39811"
                           zFract="0.37795275"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3407"
                           xFract="0.75126777"
                           y3="4.18538"
                           yFract="0.4958981"
                           z3="8.5240"
                           zFract="0.38361836"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32786"
                           xFract="0.74974645"
                           y3="4.20474"
                           yFract="0.49819194"
                           z3="4.23392"
                           zFract="0.19054545"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0169"
                           xFract="0.00200237"
                           y3="0.01387"
                           yFract="0.00164336"
                           z3="6.3814"
                           zFract="0.28719172"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1270"
                           xFract="0.25201422"
                           y3="0.08586"
                           yFract="0.01017299"
                           z3="8.42255"
                           zFract="0.37905266"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21934"
                           xFract="0.4999218"
                           y3="6.33322"
                           yFract="0.75038152"
                           z3="4.1663"
                           zFract="0.18750225"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10129"
                           xFract="0.24896801"
                           y3="2.14229"
                           yFract="0.25382583"
                           z3="6.3306"
                           zFract="0.28490549"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00904"
                           xFract="-0.00107109"
                           y3="2.14738"
                           yFract="0.25442891"
                           z3="8.40959"
                           zFract="0.3784694"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3209"
                           xFract="0.7489218"
                           y3="0.01668"
                           yFract="0.0019763"
                           z3="8.41994"
                           zFract="0.37893519"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22181"
                           xFract="0.50021445"
                           y3="-0.00393"
                           yFract="-0.00046564"
                           z3="6.34019"
                           zFract="0.28533708"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10217"
                           xFract="0.24907227"
                           y3="-0.00346"
                           yFract="-0.00040995"
                           z3="4.18503"
                           zFract="0.18834518"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25538"
                           xFract="0.50419194"
                           y3="2.12874"
                           yFract="0.25222038"
                           z3="4.18927"
                           zFract="0.188536"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03122"
                           xFract="-0.00369905"
                           y3="6.29276"
                           yFract="0.74558768"
                           z3="4.19482"
                           zFract="0.18878578"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01769"
                           xFract="-0.00209597"
                           y3="4.21382"
                           yFract="0.49926777"
                           z3="6.37723"
                           zFract="0.28700405"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31971"
                           xFract="0.74878081"
                           y3="2.1602"
                           yFract="0.25594787"
                           z3="6.39528"
                           zFract="0.28781638"/>
                     <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="2.12339"
                           xFract="0.25158649"
                           y3="4.10966"
                           yFract="0.48692654"
                           z3="8.62441"
                           zFract="0.38813726"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.31723"
                           xFract="0.51152014"
                           y3="6.30325"
                           yFract="0.74683057"
                           z3="8.43556"
                           zFract="0.37963816"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35233"
                           xFract="0.75264573"
                           y3="6.32522"
                           yFract="0.74943365"
                           z3="6.30011"
                           zFract="0.2835333"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22044"
                           xFract="0.50005213"
                           y3="4.21066"
                           yFract="0.49889336"
                           z3="6.37184"
                           zFract="0.28676148"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02016"
                           xFract="-0.00238863"
                           y3="2.11992"
                           yFract="0.25117536"
                           z3="4.25136"
                           zFract="0.19133033"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08845"
                           xFract="0.24744668"
                           y3="6.29499"
                           yFract="0.7458519"
                           z3="6.17056"
                           zFract="0.27770297"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34021"
                           xFract="0.75120972"
                           y3="0.01303"
                           yFract="0.00154384"
                           z3="4.24427"
                           zFract="0.19101125"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.09031"
                           xFract="-0.01070024"
                           y3="6.27807"
                           yFract="0.74384716"
                           z3="8.44425"
                           zFract="0.38002925"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09855"
                           xFract="0.24864336"
                           y3="4.20275"
                           yFract="0.49795616"
                           z3="4.21134"
                           zFract="0.18952925"/>
                     <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="0.03484"
                           xFract="0.00412796"
                           y3="2.02465"
                           yFract="0.23988744"
                           z3="6.37176"
                           zFract="0.28675788"/>
                     <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="2.1074"
                           xFract="0.24969194"
                           y3="0.00719"
                           yFract="0.0008519"
                           z3="6.35905"
                           zFract="0.28618587"/>
                     <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="0.01814"
                           xFract="0.00214929"
                           y3="-0.02301"
                           yFract="-0.0027263"
                           z3="4.24393"
                           zFract="0.19099595"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04349"
                           xFract="0.00515284"
                           y3="0.00701"
                           yFract="0.00083057"
                           z3="8.47283"
                           zFract="0.38131548"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25433768"
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                           yFract="0.24491706"
                           z3="4.22616"
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                           xFract="0.2512263"
                           y3="2.09465"
                           yFract="0.24818128"
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                           zFract="0.38020252"/>
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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="0.49330332"
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                           yFract="0.2451564"
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                           zFract="0.2850135"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00105332"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74779502"
                           y3="2.14179"
                           yFract="0.25376659"
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                           xFract="0.75008886"
                           y3="2.12846"
                           yFract="0.2521872"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00864336"
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                           yFract="0.76347867"
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                           zFract="0.28792034"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
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                     <atom elementType="O"
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                           x3="2.09474"
                           xFract="0.24819194"
                           y3="4.22495"
                           yFract="0.50058649"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00490047"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.38">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.25174408"
                           y3="6.36043"
                           yFract="0.75360545"
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                           y3="2.11296"
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                           z3="8.52399"
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                           xFract="0.7500"
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                           yFract="0.5000"
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                           yFract="0.49821919"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0133"
                           yFract="0.00157583"
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                           zFract="0.28722592"/>
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                           y3="0.08548"
                           yFract="0.01012796"
                           z3="8.42349"
                           zFract="0.37909496"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75033886"
                           z3="4.1672"
                           zFract="0.18754275"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="2.14221"
                           yFract="0.25381635"
                           z3="6.3316"
                           zFract="0.2849505"/>
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                           y3="2.14743"
                           yFract="0.25443483"
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                           zFract="0.37849235"/>
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                           y3="0.0161"
                           yFract="0.00190758"
                           z3="8.42041"
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                           xFract="0.50024526"
                           y3="-0.00406"
                           yFract="-0.00048104"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.24905806"
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                           yFract="-0.00046801"
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                           y3="2.12876"
                           yFract="0.25222275"
                           z3="4.18973"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="6.29309"
                           yFract="0.74562678"
                           z3="4.19583"
                           zFract="0.18883123"/>
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                           xFract="-0.00206635"
                           y3="4.21419"
                           yFract="0.49931161"
                           z3="6.3778"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7488128"
                           y3="2.15976"
                           yFract="0.25589573"
                           z3="6.39537"
                           zFract="0.28782043"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2515782"
                           y3="4.1106"
                           yFract="0.48703791"
                           z3="8.62543"
                           zFract="0.38818317"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5114609"
                           y3="6.30344"
                           yFract="0.74685308"
                           z3="8.43776"
                           zFract="0.37973717"/>
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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.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.12595"
                           xFract="0.25188981"
                           y3="6.36342"
                           yFract="0.75395972"
                           z3="9.91229"
                           zFract="0.44609766"/>
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                           x3="4.24452"
                           xFract="0.50290521"
                           y3="2.11317"
                           yFract="0.25037559"
                           z3="8.40011"
                           zFract="0.37804275"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3410"
                           xFract="0.75130332"
                           y3="4.18766"
                           yFract="0.49616825"
                           z3="8.52395"
                           zFract="0.38361611"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3269"
                           xFract="0.7496327"
                           y3="4.20564"
                           yFract="0.49829858"
                           z3="4.23619"
                           zFract="0.19064761"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01598"
                           xFract="0.00189336"
                           y3="0.0116"
                           yFract="0.00137441"
                           z3="6.38445"
                           zFract="0.28732898"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1279"
                           xFract="0.25212085"
                           y3="0.08434"
                           yFract="0.00999289"
                           z3="8.4263"
                           zFract="0.37922142"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22116"
                           xFract="0.50013744"
                           y3="6.33178"
                           yFract="0.7502109"
                           z3="4.16989"
                           zFract="0.18766382"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10055"
                           xFract="0.24888033"
                           y3="2.14197"
                           yFract="0.25378791"
                           z3="6.3346"
                           zFract="0.28508551"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00764"
                           xFract="-0.00090521"
                           y3="2.14758"
                           yFract="0.25445261"
                           z3="8.41162"
                           zFract="0.37856076"/>
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                           x3="6.32143"
                           xFract="0.7489846"
                           y3="0.01437"
                           yFract="0.00170261"
                           z3="8.4218"
                           zFract="0.3790189"/>
                     <atom elementType="Mg"
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                           x3="4.22284"
                           xFract="0.50033649"
                           y3="-0.00444"
                           yFract="-0.00052607"
                           z3="6.34351"
                           zFract="0.2854865"/>
                     <atom elementType="Mg"
                           id="a17"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10168"
                           xFract="0.24901422"
                           y3="-0.00542"
                           yFract="-0.00064218"
                           z3="4.18669"
                           zFract="0.18841989"/>
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                           xFract="0.50429621"
                           y3="2.1288"
                           yFract="0.25222749"
                           z3="4.19112"
                           zFract="0.18861926"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.03119"
                           xFract="-0.0036955"
                           y3="6.29408"
                           yFract="0.74574408"
                           z3="4.19886"
                           zFract="0.1889676"/>
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                           id="a24"
                           x3="-0.01668"
                           xFract="-0.0019763"
                           y3="4.21529"
                           yFract="0.49944194"
                           z3="6.3795"
                           zFract="0.28710621"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74891114"
                           y3="2.15847"
                           yFract="0.25574289"
                           z3="6.39564"
                           zFract="0.28783258"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.12312"
                           xFract="0.2515545"
                           y3="4.1134"
                           yFract="0.48736967"
                           z3="8.62851"
                           zFract="0.38832178"/>
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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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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.31523"
                           xFract="0.51128318"
                           y3="6.3040"
                           yFract="0.74691943"
                           z3="8.44436"
                           zFract="0.3800342"/>
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                           xFract="0.75258412"
                           y3="6.32599"
                           yFract="0.74952488"
                           z3="6.30651"
                           zFract="0.28382133"/>
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                           xFract="0.50015995"
                           y3="4.21223"
                           yFract="0.49907938"
                           z3="6.37362"
                           zFract="0.28684158"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00246801"
                           y3="2.11982"
                           yFract="0.25116351"
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                           y3="6.29619"
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                           z3="6.17723"
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                           y3="0.01317"
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                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.12842"
                           xFract="0.25218246"
                           y3="6.36939"
                           yFract="0.75466706"
                           z3="9.93177"
                           zFract="0.44697435"/>
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                           x3="4.24196"
                           xFract="0.5026019"
                           y3="2.11359"
                           yFract="0.25042536"
                           z3="8.40312"
                           zFract="0.37817822"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34144"
                           xFract="0.75135545"
                           y3="4.19108"
                           yFract="0.49657346"
                           z3="8.52388"
                           zFract="0.38361296"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32546"
                           xFract="0.74946209"
                           y3="4.20698"
                           yFract="0.49845735"
                           z3="4.2396"
                           zFract="0.19080108"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0146"
                           xFract="0.00172986"
                           y3="0.00819"
                           yFract="0.00097038"
                           z3="6.38902"
                           zFract="0.28753465"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12927"
                           xFract="0.25228318"
                           y3="0.08208"
                           yFract="0.00972512"
                           z3="8.43194"
                           zFract="0.37947525"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22389"
                           xFract="0.5004609"
                           y3="6.32962"
                           yFract="0.74995498"
                           z3="4.17528"
                           zFract="0.18790639"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09945"
                           xFract="0.24875"
                           y3="2.14148"
                           yFract="0.25372986"
                           z3="6.34061"
                           zFract="0.28535599"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00554"
                           xFract="-0.0006564"
                           y3="2.14787"
                           yFract="0.25448697"
                           z3="8.41466"
                           zFract="0.37869757"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32223"
                           xFract="0.74907938"
                           y3="0.01091"
                           yFract="0.00129265"
                           z3="8.42459"
                           zFract="0.37914446"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22439"
                           xFract="0.50052014"
                           y3="-0.0052"
                           yFract="-0.00061611"
                           z3="6.34849"
                           zFract="0.28571062"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10095"
                           xFract="0.24892773"
                           y3="-0.00835"
                           yFract="-0.00098934"
                           z3="4.18918"
                           zFract="0.18853195"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25758"
                           xFract="0.50445261"
                           y3="2.12888"
                           yFract="0.25223697"
                           z3="4.1939"
                           zFract="0.18874437"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03114"
                           xFract="-0.00368957"
                           y3="6.29604"
                           yFract="0.7459763"
                           z3="4.20492"
                           zFract="0.18924032"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01518"
                           xFract="-0.00179858"
                           y3="4.2175"
                           yFract="0.49970379"
                           z3="6.3829"
                           zFract="0.28725923"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32247"
                           xFract="0.74910782"
                           y3="2.15588"
                           yFract="0.25543602"
                           z3="6.39618"
                           zFract="0.28785689"/>
                     <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="2.1227"
                           xFract="0.25150474"
                           y3="4.1190"
                           yFract="0.48803318"
                           z3="8.63467"
                           zFract="0.38859901"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.31222"
                           xFract="0.51092654"
                           y3="6.30512"
                           yFract="0.74705213"
                           z3="8.45756"
                           zFract="0.38062826"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35102"
                           xFract="0.75249052"
                           y3="6.32713"
                           yFract="0.74965995"
                           z3="6.3161"
                           zFract="0.28425293"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22272"
                           xFract="0.50032227"
                           y3="4.21458"
                           yFract="0.49935782"
                           z3="6.37629"
                           zFract="0.28696175"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02184"
                           xFract="-0.00258768"
                           y3="2.11967"
                           yFract="0.25114573"
                           z3="4.25086"
                           zFract="0.19130783"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0895"
                           xFract="0.24757109"
                           y3="6.29798"
                           yFract="0.74620616"
                           z3="6.18724"
                           zFract="0.27845365"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33906"
                           xFract="0.75107346"
                           y3="0.01338"
                           yFract="0.00158531"
                           z3="4.24496"
                           zFract="0.1910423"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.08393"
                           xFract="-0.00994431"
                           y3="6.27819"
                           yFract="0.74386137"
                           z3="8.46871"
                           zFract="0.38113006"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09568"
                           xFract="0.24830332"
                           y3="4.20639"
                           yFract="0.49838744"
                           z3="4.22101"
                           zFract="0.18996445"/>
                     <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="0.02688"
                           xFract="0.00318483"
                           y3="2.02671"
                           yFract="0.24013152"
                           z3="6.3689"
                           zFract="0.28662916"/>
                     <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="2.10642"
                           xFract="0.24957583"
                           y3="0.01365"
                           yFract="0.0016173"
                           z3="6.3629"
                           zFract="0.28635914"/>
                     <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="0.0170"
                           xFract="0.00201422"
                           y3="-0.03589"
                           yFract="-0.00425237"
                           z3="4.24855"
                           zFract="0.19120387"/>
                     <atom elementType="O"
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                           x3="0.04469"
                           xFract="0.00529502"
                           y3="0.01043"
                           yFract="0.00123578"
                           z3="8.47898"
                           zFract="0.38159226"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
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                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a24 a67" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a53" 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 a68" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.13194"
                           xFract="0.25259953"
                           y3="6.37789"
                           yFract="0.75567417"
                           z3="9.95952"
                           zFract="0.44822322"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23831"
                           xFract="0.50216943"
                           y3="2.11418"
                           yFract="0.25049526"
                           z3="8.4074"
                           zFract="0.37837084"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34208"
                           xFract="0.75143128"
                           y3="4.19595"
                           yFract="0.49715047"
                           z3="8.52378"
                           zFract="0.38360846"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32341"
                           xFract="0.74921919"
                           y3="4.20889"
                           yFract="0.49868365"
                           z3="4.24445"
                           zFract="0.19101935"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01264"
                           xFract="0.00149763"
                           y3="0.00333"
                           yFract="0.00039455"
                           z3="6.39553"
                           zFract="0.28782763"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13121"
                           xFract="0.25251303"
                           y3="0.07884"
                           yFract="0.00934123"
                           z3="8.43997"
                           zFract="0.37983663"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22777"
                           xFract="0.50092062"
                           y3="6.32655"
                           yFract="0.74959123"
                           z3="4.18296"
                           zFract="0.18825203"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09788"
                           xFract="0.24856398"
                           y3="2.14079"
                           yFract="0.2536481"
                           z3="6.34917"
                           zFract="0.28574122"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00254"
                           xFract="-0.00030095"
                           y3="2.1483"
                           yFract="0.25453791"
                           z3="8.4190"
                           zFract="0.37889289"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32336"
                           xFract="0.74921327"
                           y3="0.00598"
                           yFract="0.00070853"
                           z3="8.42857"
                           zFract="0.37932358"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22659"
                           xFract="0.50078081"
                           y3="-0.00629"
                           yFract="-0.00074526"
                           z3="6.35558"
                           zFract="0.2860297"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.0999"
                           xFract="0.24880332"
                           y3="-0.01253"
                           yFract="-0.0014846"
                           z3="4.19273"
                           zFract="0.18869172"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25946"
                           xFract="0.50467536"
                           y3="2.1290"
                           yFract="0.25225118"
                           z3="4.19785"
                           zFract="0.18892214"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03107"
                           xFract="-0.00368128"
                           y3="6.29885"
                           yFract="0.74630924"
                           z3="4.21355"
                           zFract="0.18962871"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01303"
                           xFract="-0.00154384"
                           y3="4.22064"
                           yFract="0.50007583"
                           z3="6.38774"
                           zFract="0.28747705"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32484"
                           xFract="0.74938863"
                           y3="2.15219"
                           yFract="0.25499882"
                           z3="6.39695"
                           zFract="0.28789154"/>
                     <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="2.12212"
                           xFract="0.25143602"
                           y3="4.12699"
                           yFract="0.48897986"
                           z3="8.64345"
                           zFract="0.38899415"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30794"
                           xFract="0.51041943"
                           y3="6.30671"
                           yFract="0.74724052"
                           z3="8.47637"
                           zFract="0.3814748"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34989"
                           xFract="0.75235664"
                           y3="6.32877"
                           yFract="0.74985427"
                           z3="6.32977"
                           zFract="0.28486814"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22468"
                           xFract="0.5005545"
                           y3="4.21794"
                           yFract="0.49975592"
                           z3="6.38009"
                           zFract="0.28713276"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02328"
                           xFract="-0.00275829"
                           y3="2.11945"
                           yFract="0.25111967"
                           z3="4.25042"
                           zFract="0.19128803"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09039"
                           xFract="0.24767654"
                           y3="6.30054"
                           yFract="0.74650948"
                           z3="6.20149"
                           zFract="0.27909496"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33807"
                           xFract="0.75095616"
                           y3="0.01369"
                           yFract="0.00162204"
                           z3="4.24556"
                           zFract="0.19106931"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07848"
                           xFract="-0.00929858"
                           y3="6.2783"
                           yFract="0.74387441"
                           z3="8.48962"
                           zFract="0.38207111"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09323"
                           xFract="0.24801303"
                           y3="4.2095"
                           yFract="0.49875592"
                           z3="4.22928"
                           zFract="0.19033663"/>
                     <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="0.02007"
                           xFract="0.00237796"
                           y3="2.02848"
                           yFract="0.24034123"
                           z3="6.36645"
                           zFract="0.2865189"/>
                     <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="2.10558"
                           xFract="0.2494763"
                           y3="0.01918"
                           yFract="0.00227251"
                           z3="6.36619"
                           zFract="0.2865072"/>
                     <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="0.01603"
                           xFract="0.00189929"
                           y3="-0.04689"
                           yFract="-0.00555569"
                           z3="4.2525"
                           zFract="0.19138164"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04571"
                           xFract="0.00541588"
                           y3="0.01335"
                           yFract="0.00158175"
                           z3="8.48423"
                           zFract="0.38182853"/>
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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="0.25305569"
                           y3="2.06777"
                           yFract="0.24499645"
                           z3="4.23137"
                           zFract="0.19043069"/>
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                           xFract="0.25120853"
                           y3="2.09736"
                           yFract="0.24850237"
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                           zFract="0.38055086"/>
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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="0.49482938"
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                           yFract="0.24554028"
                           z3="6.33699"
                           zFract="0.28519307"/>
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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="0.7498981"
                           y3="-0.09997"
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                           zFract="0.28780378"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49752133"
                           y3="0.00534"
                           yFract="0.0006327"
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                           xFract="0.49673104"
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                           yFract="-0.0020628"
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                           zFract="0.38133078"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74890403"
                           y3="2.1410"
                           yFract="0.25367299"
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                           xFract="0.75046445"
                           y3="2.11898"
                           yFract="0.25106398"
                           z3="8.51823"
                           zFract="0.38335869"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.01109479"
                           y3="6.42882"
                           yFract="0.76170853"
                           z3="6.44078"
                           zFract="0.28986409"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.08903"
                           xFract="0.2475154"
                           y3="4.22446"
                           yFract="0.50052844"
                           z3="6.30207"
                           zFract="0.28362151"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.00938389"
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                           zFract="0.0000"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="2.14118"
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                           z3="6.34822"
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                           y3="0.00669"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.12843"
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                           yFract="0.50016706"
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                           xFract="0.74932701"
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                           yFract="0.25496682"
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                           y3="4.1273"
                           yFract="0.48901659"
                           z3="8.64551"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.13287"
                           xFract="0.25270972"
                           y3="6.37726"
                           yFract="0.75559953"
                           z3="9.96024"
                           zFract="0.44825563"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23694"
                           xFract="0.50200711"
                           y3="2.11444"
                           yFract="0.25052607"
                           z3="8.41134"
                           zFract="0.37854815"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34255"
                           xFract="0.75148697"
                           y3="4.19153"
                           yFract="0.49662678"
                           z3="8.52786"
                           zFract="0.38379208"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32355"
                           xFract="0.74923578"
                           y3="4.20775"
                           yFract="0.49854858"
                           z3="4.24336"
                           zFract="0.1909703"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01895"
                           xFract="0.00224526"
                           y3="0.00261"
                           yFract="0.00030924"
                           z3="6.39743"
                           zFract="0.28791314"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12942"
                           xFract="0.25230095"
                           y3="0.08005"
                           yFract="0.0094846"
                           z3="8.44225"
                           zFract="0.37993924"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22235"
                           xFract="0.50027844"
                           y3="6.33016"
                           yFract="0.75001896"
                           z3="4.18447"
                           zFract="0.18831998"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10048"
                           xFract="0.24887204"
                           y3="2.14213"
                           yFract="0.25380687"
                           z3="6.34594"
                           zFract="0.28559586"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00242"
                           xFract="-0.00028673"
                           y3="2.14408"
                           yFract="0.25403791"
                           z3="8.42045"
                           zFract="0.37895815"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32556"
                           xFract="0.74947393"
                           y3="0.00839"
                           yFract="0.00099408"
                           z3="8.43289"
                           zFract="0.379518"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22092"
                           xFract="0.500109"
                           y3="-0.00682"
                           yFract="-0.00080806"
                           z3="6.35603"
                           zFract="0.28604995"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10189"
                           xFract="0.2490391"
                           y3="-0.00866"
                           yFract="-0.00102607"
                           z3="4.19566"
                           zFract="0.18882358"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25531"
                           xFract="0.50418365"
                           y3="2.12706"
                           yFract="0.25202133"
                           z3="4.20226"
                           zFract="0.18912061"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03251"
                           xFract="-0.0038519"
                           y3="6.30068"
                           yFract="0.74652607"
                           z3="4.2166"
                           zFract="0.18976598"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00985"
                           xFract="-0.00116706"
                           y3="4.22325"
                           yFract="0.50038507"
                           z3="6.38988"
                           zFract="0.28757336"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.32307"
                           xFract="0.74917891"
                           y3="2.15129"
                           yFract="0.25489218"
                           z3="6.39482"
                           zFract="0.28779568"/>
                     <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="2.12305"
                           xFract="0.25154621"
                           y3="4.12806"
                           yFract="0.48910664"
                           z3="8.65047"
                           zFract="0.38931008"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.30299"
                           xFract="0.50983294"
                           y3="6.30466"
                           yFract="0.74699763"
                           z3="8.47929"
                           zFract="0.38160621"/>
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                           id="a33"
                           x3="6.3513"
                           xFract="0.7525237"
                           y3="6.32562"
                           yFract="0.74948104"
                           z3="6.32963"
                           zFract="0.28486184"/>
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                           xFract="0.50019668"
                           y3="4.21791"
                           yFract="0.49975237"
                           z3="6.38536"
                           zFract="0.28736994"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00242654"
                           y3="2.11833"
                           yFract="0.25098697"
                           z3="4.25351"
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                           xFract="0.24788507"
                           y3="6.30076"
                           yFract="0.74653555"
                           z3="6.20859"
                           zFract="0.27941449"/>
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                           y3="0.01181"
                           yFract="0.00139929"
                           z3="4.24808"
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                           yFract="0.74362441"
                           z3="8.49811"
                           zFract="0.3824532"/>
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                           xFract="0.24820616"
                           y3="4.20639"
                           yFract="0.49838744"
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                           yFract="0.0000"
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                     <bond atomRefs2="a37 a43" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.13254"
                           xFract="0.25267062"
                           y3="6.37748"
                           yFract="0.75562559"
                           z3="9.95998"
                           zFract="0.44824392"/>
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                           x3="4.23742"
                           xFract="0.50206398"
                           y3="2.11435"
                           yFract="0.2505154"
                           z3="8.40995"
                           zFract="0.3784856"/>
                     <atom elementType="Ni"
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                           x3="6.34238"
                           xFract="0.75146682"
                           y3="4.19308"
                           yFract="0.49681043"
                           z3="8.52643"
                           zFract="0.38372772"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3235"
                           xFract="0.74922986"
                           y3="4.20815"
                           yFract="0.49859597"
                           z3="4.24374"
                           zFract="0.1909874"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01673"
                           xFract="0.00198223"
                           y3="0.00286"
                           yFract="0.00033886"
                           z3="6.39676"
                           zFract="0.28788299"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13005"
                           xFract="0.25237559"
                           y3="0.07963"
                           yFract="0.00943483"
                           z3="8.44145"
                           zFract="0.37990324"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22425"
                           xFract="0.50050355"
                           y3="6.32889"
                           yFract="0.74986848"
                           z3="4.18394"
                           zFract="0.18829613"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09956"
                           xFract="0.24876303"
                           y3="2.14166"
                           yFract="0.25375118"
                           z3="6.34707"
                           zFract="0.28564671"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00247"
                           xFract="-0.00029265"
                           y3="2.14556"
                           yFract="0.25421327"
                           z3="8.41994"
                           zFract="0.37893519"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32479"
                           xFract="0.7493827"
                           y3="0.00754"
                           yFract="0.00089336"
                           z3="8.43137"
                           zFract="0.37944959"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22292"
                           xFract="0.50034597"
                           y3="-0.00663"
                           yFract="-0.00078555"
                           z3="6.35587"
                           zFract="0.28604275"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10119"
                           xFract="0.24895616"
                           y3="-0.01002"
                           yFract="-0.0011872"
                           z3="4.19463"
                           zFract="0.18877723"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25677"
                           xFract="0.50435664"
                           y3="2.12774"
                           yFract="0.2521019"
                           z3="4.20071"
                           zFract="0.18905086"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0320"
                           xFract="-0.00379147"
                           y3="6.30003"
                           yFract="0.74644905"
                           z3="4.21553"
                           zFract="0.18971782"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01097"
                           xFract="-0.00129976"
                           y3="4.22233"
                           yFract="0.50027607"
                           z3="6.38913"
                           zFract="0.2875396"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32369"
                           xFract="0.74925237"
                           y3="2.15161"
                           yFract="0.25493009"
                           z3="6.39557"
                           zFract="0.28782943"/>
                     <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="2.12272"
                           xFract="0.25150711"
                           y3="4.12768"
                           yFract="0.48906161"
                           z3="8.6480"
                           zFract="0.38919892"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30473"
                           xFract="0.5100391"
                           y3="6.30538"
                           yFract="0.74708294"
                           z3="8.47826"
                           zFract="0.38155986"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3508"
                           xFract="0.75246445"
                           y3="6.32673"
                           yFract="0.74961256"
                           z3="6.32968"
                           zFract="0.28486409"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22272"
                           xFract="0.50032227"
                           y3="4.21792"
                           yFract="0.49975355"
                           z3="6.38351"
                           zFract="0.28728668"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02146"
                           xFract="-0.00254265"
                           y3="2.11872"
                           yFract="0.25103318"
                           z3="4.25243"
                           zFract="0.19137849"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09153"
                           xFract="0.24781161"
                           y3="6.30068"
                           yFract="0.74652607"
                           z3="6.2061"
                           zFract="0.27930243"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33683"
                           xFract="0.75080924"
                           y3="0.01247"
                           yFract="0.00147749"
                           z3="4.24719"
                           zFract="0.19114266"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07462"
                           xFract="-0.00884123"
                           y3="6.27693"
                           yFract="0.74371209"
                           z3="8.49513"
                           zFract="0.38231908"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09428"
                           xFract="0.24813744"
                           y3="4.20748"
                           yFract="0.49851659"
                           z3="4.22744"
                           zFract="0.19025383"/>
                     <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="0.02124"
                           xFract="0.00251659"
                           y3="2.02678"
                           yFract="0.24013981"
                           z3="6.36811"
                           zFract="0.28659361"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10464"
                           xFract="0.24936493"
                           y3="0.01877"
                           yFract="0.00222393"
                           z3="6.36946"
                           zFract="0.28665437"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01479"
                           xFract="0.00175237"
                           y3="-0.04758"
                           yFract="-0.00563744"
                           z3="4.25352"
                           zFract="0.19142754"/>
                     <atom elementType="O"
                           id="a48"
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                     <bond atomRefs2="a19 a60" order="S"/>
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                     <bond atomRefs2="a23 a67" order="S"/>
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                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a53" 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 a68" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
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                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
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                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.13321"
                           xFract="0.25275"
                           y3="6.37759"
                           yFract="0.75563863"
                           z3="9.9739"
                           zFract="0.44887039"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23648"
                           xFract="0.50195261"
                           y3="2.11424"
                           yFract="0.25050237"
                           z3="8.41297"
                           zFract="0.37862151"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34282"
                           xFract="0.75151896"
                           y3="4.18946"
                           yFract="0.49638152"
                           z3="8.52986"
                           zFract="0.38388209"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32371"
                           xFract="0.74925474"
                           y3="4.20693"
                           yFract="0.49845142"
                           z3="4.24257"
                           zFract="0.19093474"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02123"
                           xFract="0.0025154"
                           y3="0.00265"
                           yFract="0.00031398"
                           z3="6.39823"
                           zFract="0.28794914"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12863"
                           xFract="0.25220735"
                           y3="0.08116"
                           yFract="0.00961611"
                           z3="8.44328"
                           zFract="0.3799856"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2204"
                           xFract="0.50004739"
                           y3="6.33169"
                           yFract="0.75020024"
                           z3="4.18414"
                           zFract="0.18830513"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10165"
                           xFract="0.24901066"
                           y3="2.1429"
                           yFract="0.2538981"
                           z3="6.34432"
                           zFract="0.28552295"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00258"
                           xFract="-0.00030569"
                           y3="2.14237"
                           yFract="0.25383531"
                           z3="8.42092"
                           zFract="0.3789793"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32633"
                           xFract="0.74956517"
                           y3="0.0095"
                           yFract="0.00112559"
                           z3="8.43467"
                           zFract="0.37959811"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21877"
                           xFract="0.49985427"
                           y3="-0.00707"
                           yFract="-0.00083768"
                           z3="6.35632"
                           zFract="0.28606301"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10263"
                           xFract="0.24912678"
                           y3="-0.00697"
                           yFract="-0.00082583"
                           z3="4.19631"
                           zFract="0.18885284"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25372"
                           xFract="0.50399526"
                           y3="2.12636"
                           yFract="0.25193839"
                           z3="4.20373"
                           zFract="0.18918677"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03315"
                           xFract="-0.00392773"
                           y3="6.30119"
                           yFract="0.74658649"
                           z3="4.21742"
                           zFract="0.18980288"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00876"
                           xFract="-0.00103791"
                           y3="4.22423"
                           yFract="0.50050118"
                           z3="6.39073"
                           zFract="0.28761161"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32215"
                           xFract="0.74906991"
                           y3="2.15115"
                           yFract="0.25487559"
                           z3="6.39392"
                           zFract="0.28775518"/>
                     <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="2.12344"
                           xFract="0.25159242"
                           y3="4.12773"
                           yFract="0.48906754"
                           z3="8.65359"
                           zFract="0.3894505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30153"
                           xFract="0.50965995"
                           y3="6.30385"
                           yFract="0.74690166"
                           z3="8.47966"
                           zFract="0.38162286"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3521"
                           xFract="0.75261848"
                           y3="6.32471"
                           yFract="0.74937322"
                           z3="6.32873"
                           zFract="0.28482133"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22029"
                           xFract="0.50003436"
                           y3="4.21761"
                           yFract="0.49971682"
                           z3="6.38751"
                           zFract="0.2874667"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01944"
                           xFract="-0.00230332"
                           y3="2.11787"
                           yFract="0.25093246"
                           z3="4.25507"
                           zFract="0.1914973"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09275"
                           xFract="0.24795616"
                           y3="6.30021"
                           yFract="0.74647038"
                           z3="6.20992"
                           zFract="0.27947435"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33545"
                           xFract="0.75064573"
                           y3="0.01083"
                           yFract="0.00128318"
                           z3="4.24949"
                           zFract="0.19124617"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0707"
                           xFract="-0.00837678"
                           y3="6.27515"
                           yFract="0.74350118"
                           z3="8.50113"
                           zFract="0.38258911"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09582"
                           xFract="0.24831991"
                           y3="4.20515"
                           yFract="0.49824052"
                           z3="4.22446"
                           zFract="0.19011971"/>
                     <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="0.02336"
                           xFract="0.00276777"
                           y3="2.0245"
                           yFract="0.23986967"
                           z3="6.37026"
                           zFract="0.28669037"/>
                     <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="2.10383"
                           xFract="0.24926896"
                           y3="0.01785"
                           yFract="0.00211493"
                           z3="6.37296"
                           zFract="0.28681188"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.0136"
                           xFract="0.00161137"
                           y3="-0.04758"
                           yFract="-0.00563744"
                           z3="4.25468"
                           zFract="0.19147975"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04282"
                           xFract="0.00507346"
                           y3="0.01993"
                           yFract="0.00236137"
                           z3="8.48924"
                           zFract="0.38205401"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2531564"
                           y3="2.0727"
                           yFract="0.24558057"
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                           xFract="0.25129976"
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                           yFract="0.24859479"
                           z3="8.45827"
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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="0.49483531"
                           y3="2.07194"
                           yFract="0.24549052"
                           z3="6.33965"
                           zFract="0.28531278"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.49786493"
                           y3="0.00689"
                           yFract="0.00081635"
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                           xFract="0.49706991"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74870142"
                           y3="2.13856"
                           yFract="0.25338389"
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                           x3="6.33092"
                           xFract="0.750109"
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                           yFract="0.25117773"
                           z3="8.52184"
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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="0.0909"
                           xFract="0.01077014"
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                           yFract="0.76224763"
                           z3="6.45865"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.48">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.1100"
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                           yFract="0.48907583"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.13367"
                           xFract="0.2528045"
                           y3="6.37767"
                           yFract="0.7556481"
                           z3="9.98348"
                           zFract="0.44930153"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23584"
                           xFract="0.50187678"
                           y3="2.11417"
                           yFract="0.25049408"
                           z3="8.41505"
                           zFract="0.37871512"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34312"
                           xFract="0.7515545"
                           y3="4.18696"
                           yFract="0.49608531"
                           z3="8.53222"
                           zFract="0.3839883"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32385"
                           xFract="0.74927133"
                           y3="4.20609"
                           yFract="0.4983519"
                           z3="4.24176"
                           zFract="0.19089829"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02432"
                           xFract="0.00288152"
                           y3="0.0025"
                           yFract="0.00029621"
                           z3="6.39924"
                           zFract="0.2879946"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12765"
                           xFract="0.25209123"
                           y3="0.08221"
                           yFract="0.00974052"
                           z3="8.44453"
                           zFract="0.38004185"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21774"
                           xFract="0.49973223"
                           y3="6.33362"
                           yFract="0.75042891"
                           z3="4.18427"
                           zFract="0.18831098"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10309"
                           xFract="0.24918128"
                           y3="2.14375"
                           yFract="0.25399882"
                           z3="6.34243"
                           zFract="0.28543789"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00265"
                           xFract="-0.00031398"
                           y3="2.14017"
                           yFract="0.25357464"
                           z3="8.4216"
                           zFract="0.3790099"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32739"
                           xFract="0.74969076"
                           y3="0.01086"
                           yFract="0.00128673"
                           z3="8.43693"
                           zFract="0.37969982"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21591"
                           xFract="0.4995154"
                           y3="-0.00737"
                           yFract="-0.00087322"
                           z3="6.35664"
                           zFract="0.28607741"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10361"
                           xFract="0.24924289"
                           y3="-0.00486"
                           yFract="-0.00057583"
                           z3="4.19747"
                           zFract="0.18890504"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25162"
                           xFract="0.50374645"
                           y3="2.12542"
                           yFract="0.25182701"
                           z3="4.20581"
                           zFract="0.18928038"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03394"
                           xFract="-0.00402133"
                           y3="6.30198"
                           yFract="0.74668009"
                           z3="4.21873"
                           zFract="0.18986184"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00725"
                           xFract="-0.000859"
                           y3="4.22554"
                           yFract="0.5006564"
                           z3="6.39183"
                           zFract="0.28766112"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32108"
                           xFract="0.74894313"
                           y3="2.15083"
                           yFract="0.25483768"
                           z3="6.39279"
                           zFract="0.28770432"/>
                     <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="2.12393"
                           xFract="0.25165047"
                           y3="4.12776"
                           yFract="0.48907109"
                           z3="8.65743"
                           zFract="0.38962331"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.29933"
                           xFract="0.50939929"
                           y3="6.3028"
                           yFract="0.74677725"
                           z3="8.48062"
                           zFract="0.38166607"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35299"
                           xFract="0.75272393"
                           y3="6.32332"
                           yFract="0.74920853"
                           z3="6.32807"
                           zFract="0.28479163"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21861"
                           xFract="0.49983531"
                           y3="4.2174"
                           yFract="0.49969194"
                           z3="6.39027"
                           zFract="0.28759091"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01805"
                           xFract="-0.00213863"
                           y3="2.11727"
                           yFract="0.25086137"
                           z3="4.25689"
                           zFract="0.19157921"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09359"
                           xFract="0.24805569"
                           y3="6.29988"
                           yFract="0.74643128"
                           z3="6.21256"
                           zFract="0.27959316"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3345"
                           xFract="0.75053318"
                           y3="0.00971"
                           yFract="0.00115047"
                           z3="4.25107"
                           zFract="0.19131728"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.06801"
                           xFract="-0.00805806"
                           y3="6.27393"
                           yFract="0.74335664"
                           z3="8.50526"
                           zFract="0.38277498"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09689"
                           xFract="0.24844668"
                           y3="4.20355"
                           yFract="0.49805095"
                           z3="4.22241"
                           zFract="0.19002745"/>
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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="0.02481"
                           xFract="0.00293957"
                           y3="2.02292"
                           yFract="0.23968246"
                           z3="6.37174"
                           zFract="0.28675698"/>
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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="2.10328"
                           xFract="0.24920379"
                           y3="0.01721"
                           yFract="0.0020391"
                           z3="6.37538"
                           zFract="0.28692079"/>
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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="0.0015154"
                           y3="-0.04757"
                           yFract="-0.00563626"
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                           zFract="0.19151575"/>
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                           xFract="0.00494905"
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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.50">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.25283057"
                           y3="6.37736"
                           yFract="0.75561137"
                           z3="9.98575"
                           zFract="0.44940369"/>
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                           xFract="0.50185427"
                           y3="2.11378"
                           yFract="0.25044787"
                           z3="8.4158"
                           zFract="0.37874887"/>
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                           x3="6.34331"
                           xFract="0.75157701"
                           y3="4.18671"
                           yFract="0.49605569"
                           z3="8.53313"
                           zFract="0.38402925"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32382"
                           xFract="0.74926777"
                           y3="4.20564"
                           yFract="0.49829858"
                           z3="4.24152"
                           zFract="0.19088749"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.02432"
                           xFract="0.00288152"
                           y3="0.00256"
                           yFract="0.00030332"
                           z3="6.40003"
                           zFract="0.28803015"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12763"
                           xFract="0.25208886"
                           y3="0.08291"
                           yFract="0.00982346"
                           z3="8.44541"
                           zFract="0.38008146"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21782"
                           xFract="0.49974171"
                           y3="6.33383"
                           yFract="0.75045379"
                           z3="4.18367"
                           zFract="0.18828398"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10332"
                           xFract="0.24920853"
                           y3="2.14413"
                           yFract="0.25404384"
                           z3="6.34241"
                           zFract="0.28543699"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00268"
                           xFract="-0.00031754"
                           y3="2.13988"
                           yFract="0.25354028"
                           z3="8.4219"
                           zFract="0.3790234"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32747"
                           xFract="0.74970024"
                           y3="0.01089"
                           yFract="0.00129028"
                           z3="8.43766"
                           zFract="0.37973267"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21581"
                           xFract="0.49950355"
                           y3="-0.00759"
                           yFract="-0.00089929"
                           z3="6.35743"
                           zFract="0.28611296"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10359"
                           xFract="0.24924052"
                           y3="-0.00468"
                           yFract="-0.0005545"
                           z3="4.19719"
                           zFract="0.18889244"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25158"
                           xFract="0.50374171"
                           y3="2.12542"
                           yFract="0.25182701"
                           z3="4.20606"
                           zFract="0.18929163"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03415"
                           xFract="-0.00404621"
                           y3="6.3020"
                           yFract="0.74668246"
                           z3="4.21907"
                           zFract="0.18987714"/>
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                           id="a24"
                           x3="-0.00717"
                           xFract="-0.00084953"
                           y3="4.22589"
                           yFract="0.50069787"
                           z3="6.3924"
                           zFract="0.28768677"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.32078"
                           xFract="0.74890758"
                           y3="2.1508"
                           yFract="0.25483412"
                           z3="6.39265"
                           zFract="0.28769802"/>
                     <atom elementType="Cu"
                           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="2.12398"
                           xFract="0.2516564"
                           y3="4.12721"
                           yFract="0.48900592"
                           z3="8.65909"
                           zFract="0.38969802"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.29959"
                           xFract="0.50943009"
                           y3="6.30278"
                           yFract="0.74677488"
                           z3="8.48103"
                           zFract="0.38168452"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3534"
                           xFract="0.75277251"
                           y3="6.32369"
                           yFract="0.74925237"
                           z3="6.32784"
                           zFract="0.28478128"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21829"
                           xFract="0.49979739"
                           y3="4.21728"
                           yFract="0.49967773"
                           z3="6.39113"
                           zFract="0.28762961"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a37"
                           x3="-0.01818"
                           xFract="-0.00215403"
                           y3="2.11718"
                           yFract="0.25085071"
                           z3="4.2576"
                           zFract="0.19161116"/>
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                           id="a38"
                           x3="2.09364"
                           xFract="0.24806161"
                           y3="6.29913"
                           yFract="0.74634242"
                           z3="6.21206"
                           zFract="0.27957066"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33436"
                           xFract="0.75051659"
                           y3="0.00926"
                           yFract="0.00109716"
                           z3="4.25197"
                           zFract="0.19135779"/>
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                           id="a40"
                           x3="-0.06817"
                           xFract="-0.00807701"
                           y3="6.27352"
                           yFract="0.74330806"
                           z3="8.50695"
                           zFract="0.38285104"/>
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                           x3="2.09731"
                           xFract="0.24849645"
                           y3="4.20361"
                           yFract="0.49805806"
                           z3="4.22152"
                           zFract="0.1899874"/>
                     <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="0.02558"
                           xFract="0.00303081"
                           y3="2.02243"
                           yFract="0.23962441"
                           z3="6.37208"
                           zFract="0.28677228"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10354"
                           xFract="0.2492346"
                           y3="0.01686"
                           yFract="0.00199763"
                           z3="6.37564"
                           zFract="0.28693249"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a18 a50" order="S"/>
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                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a67" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
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                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" 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="2.13589"
                           xFract="0.25306754"
                           y3="6.37452"
                           yFract="0.75527488"
                           z3="10.00617"
                           zFract="0.45032268"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23398"
                           xFract="0.5016564"
                           y3="2.11028"
                           yFract="0.25003318"
                           z3="8.42264"
                           zFract="0.37905671"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34506"
                           xFract="0.75178436"
                           y3="4.18446"
                           yFract="0.4957891"
                           z3="8.54129"
                           zFract="0.38439649"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32358"
                           xFract="0.74923934"
                           y3="4.20163"
                           yFract="0.49782346"
                           z3="4.23933"
                           zFract="0.19078893"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02425"
                           xFract="0.00287322"
                           y3="0.00313"
                           yFract="0.00037085"
                           z3="6.40714"
                           zFract="0.28835014"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12739"
                           xFract="0.25206043"
                           y3="0.08924"
                           yFract="0.01057346"
                           z3="8.45333"
                           zFract="0.38043789"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2185"
                           xFract="0.49982227"
                           y3="6.33566"
                           yFract="0.75067062"
                           z3="4.17829"
                           zFract="0.18804185"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10538"
                           xFract="0.24945261"
                           y3="2.14749"
                           yFract="0.25444194"
                           z3="6.3422"
                           zFract="0.28542754"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0029"
                           xFract="-0.0003436"
                           y3="2.13728"
                           yFract="0.25323223"
                           z3="8.4246"
                           zFract="0.37914491"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32814"
                           xFract="0.74977962"
                           y3="0.01118"
                           yFract="0.00132464"
                           z3="8.44422"
                           zFract="0.3800279"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21485"
                           xFract="0.49938981"
                           y3="-0.0096"
                           yFract="-0.00113744"
                           z3="6.3646"
                           zFract="0.28643564"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10339"
                           xFract="0.24921682"
                           y3="-0.00305"
                           yFract="-0.00036137"
                           z3="4.19467"
                           zFract="0.18877903"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2512"
                           xFract="0.50369668"
                           y3="2.12544"
                           yFract="0.25182938"
                           z3="4.20826"
                           zFract="0.18939064"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03605"
                           xFract="-0.00427133"
                           y3="6.30215"
                           yFract="0.74670024"
                           z3="4.2221"
                           zFract="0.1900135"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00651"
                           xFract="-0.00077133"
                           y3="4.22907"
                           yFract="0.50107464"
                           z3="6.39755"
                           zFract="0.28791854"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31804"
                           xFract="0.74858294"
                           y3="2.15053"
                           yFract="0.25480213"
                           z3="6.39139"
                           zFract="0.28764131"/>
                     <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="2.12444"
                           xFract="0.2517109"
                           y3="4.12227"
                           yFract="0.48842062"
                           z3="8.6740"
                           zFract="0.39036904"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30193"
                           xFract="0.50970735"
                           y3="6.30256"
                           yFract="0.74674882"
                           z3="8.48478"
                           zFract="0.38185329"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35705"
                           xFract="0.75320498"
                           y3="6.32702"
                           yFract="0.74964692"
                           z3="6.32575"
                           zFract="0.28468722"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21544"
                           xFract="0.49945972"
                           y3="4.21618"
                           yFract="0.49954739"
                           z3="6.3989"
                           zFract="0.2879793"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01934"
                           xFract="-0.00229147"
                           y3="2.1163"
                           yFract="0.25074645"
                           z3="4.26393"
                           zFract="0.19189604"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09405"
                           xFract="0.24811019"
                           y3="6.29239"
                           yFract="0.74554384"
                           z3="6.20759"
                           zFract="0.27936949"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33313"
                           xFract="0.75037085"
                           y3="0.00518"
                           yFract="0.00061374"
                           z3="4.25998"
                           zFract="0.19171827"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.06958"
                           xFract="-0.00824408"
                           y3="6.2698"
                           yFract="0.7428673"
                           z3="8.52213"
                           zFract="0.3835342"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1011"
                           xFract="0.2489455"
                           y3="4.2041"
                           yFract="0.49811611"
                           z3="4.21355"
                           zFract="0.18962871"/>
                     <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="0.03254"
                           xFract="0.00385545"
                           y3="2.01795"
                           yFract="0.2390936"
                           z3="6.37516"
                           zFract="0.28691089"/>
                     <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="2.10587"
                           xFract="0.24951066"
                           y3="0.01364"
                           yFract="0.00161611"
                           z3="6.37798"
                           zFract="0.2870378"/>
                     <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="0.01453"
                           xFract="0.00172156"
                           y3="-0.04445"
                           yFract="-0.00526659"
                           z3="4.25923"
                           zFract="0.19168452"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04192"
                           xFract="0.00496682"
                           y3="0.03048"
                           yFract="0.00361137"
                           z3="8.49942"
                           zFract="0.38251215"/>
                     <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="0.25361256"
                           y3="2.07409"
                           yFract="0.24574526"
                           z3="4.22129"
                           zFract="0.18997705"/>
                     <atom elementType="O"
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                           x3="2.1225"
                           xFract="0.25148104"
                           y3="2.10108"
                           yFract="0.24894313"
                           z3="8.46054"
                           zFract="0.38076238"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.17193"
                           xFract="0.4943045"
                           y3="2.06972"
                           yFract="0.24522749"
                           z3="6.3434"
                           zFract="0.28548155"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75003318"
                           y3="-0.11787"
                           yFract="-0.01396564"
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                           zFract="0.2885243"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49761256"
                           y3="0.01089"
                           yFract="0.00129028"
                           z3="4.26932"
                           zFract="0.19213861"/>
                     <atom elementType="O"
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                           x3="4.19255"
                           xFract="0.49674763"
                           y3="-0.00124"
                           yFract="-0.00014692"
                           z3="8.4796"
                           zFract="0.38162016"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31556"
                           xFract="0.7482891"
                           y3="2.13466"
                           yFract="0.2529218"
                           z3="4.3180"
                           zFract="0.19432943"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.32697"
                           xFract="0.749641"
                           y3="2.12472"
                           yFract="0.25174408"
                           z3="8.5298"
                           zFract="0.38387939"/>
                     <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="0.09775"
                           xFract="0.01158175"
                           y3="6.44263"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.13668"
                           xFract="0.25316114"
                           y3="6.37342"
                           yFract="0.75514455"
                           z3="10.01417"
                           zFract="0.45068272"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23332"
                           xFract="0.5015782"
                           y3="2.1089"
                           yFract="0.24986967"
                           z3="8.42532"
                           zFract="0.37917732"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34575"
                           xFract="0.75186611"
                           y3="4.18358"
                           yFract="0.49568483"
                           z3="8.54449"
                           zFract="0.3845405"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32349"
                           xFract="0.74922867"
                           y3="4.20005"
                           yFract="0.49763626"
                           z3="4.23848"
                           zFract="0.19075068"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02423"
                           xFract="0.00287085"
                           y3="0.00336"
                           yFract="0.0003981"
                           z3="6.40993"
                           zFract="0.2884757"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12729"
                           xFract="0.25204858"
                           y3="0.09171"
                           yFract="0.01086611"
                           z3="8.45643"
                           zFract="0.38057741"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21876"
                           xFract="0.49985308"
                           y3="6.33637"
                           yFract="0.75075474"
                           z3="4.17618"
                           zFract="0.18794689"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10619"
                           xFract="0.24954858"
                           y3="2.1488"
                           yFract="0.25459716"
                           z3="6.34211"
                           zFract="0.28542349"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00299"
                           xFract="-0.00035427"
                           y3="2.13626"
                           yFract="0.25311137"
                           z3="8.42566"
                           zFract="0.37919262"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3284"
                           xFract="0.74981043"
                           y3="0.0113"
                           yFract="0.00133886"
                           z3="8.44679"
                           zFract="0.38014356"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21448"
                           xFract="0.49934597"
                           y3="-0.01038"
                           yFract="-0.00122986"
                           z3="6.36741"
                           zFract="0.28656211"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10331"
                           xFract="0.24920735"
                           y3="-0.00242"
                           yFract="-0.00028673"
                           z3="4.19368"
                           zFract="0.18873447"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25105"
                           xFract="0.50367891"
                           y3="2.12544"
                           yFract="0.25182938"
                           z3="4.20913"
                           zFract="0.18942979"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0368"
                           xFract="-0.00436019"
                           y3="6.30221"
                           yFract="0.74670735"
                           z3="4.22329"
                           zFract="0.19006706"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00626"
                           xFract="-0.00074171"
                           y3="4.23031"
                           yFract="0.50122156"
                           z3="6.39957"
                           zFract="0.28800945"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31697"
                           xFract="0.74845616"
                           y3="2.15042"
                           yFract="0.2547891"
                           z3="6.3909"
                           zFract="0.28761926"/>
                     <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="2.12462"
                           xFract="0.25173223"
                           y3="4.12034"
                           yFract="0.48819194"
                           z3="8.67984"
                           zFract="0.39063186"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30285"
                           xFract="0.50981635"
                           y3="6.30248"
                           yFract="0.74673934"
                           z3="8.48625"
                           zFract="0.38191944"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35848"
                           xFract="0.75337441"
                           y3="6.32833"
                           yFract="0.74980213"
                           z3="6.32493"
                           zFract="0.28465032"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21432"
                           xFract="0.49932701"
                           y3="4.21574"
                           yFract="0.49949526"
                           z3="6.40194"
                           zFract="0.28811611"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0198"
                           xFract="-0.00234597"
                           y3="2.11595"
                           yFract="0.25070498"
                           z3="4.26641"
                           zFract="0.19200765"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09421"
                           xFract="0.24812915"
                           y3="6.28975"
                           yFract="0.74523104"
                           z3="6.20585"
                           zFract="0.27929118"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33265"
                           xFract="0.75031398"
                           y3="0.00358"
                           yFract="0.00042417"
                           z3="4.26312"
                           zFract="0.19185959"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07014"
                           xFract="-0.00831043"
                           y3="6.26834"
                           yFract="0.74269431"
                           z3="8.52808"
                           zFract="0.38380198"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10259"
                           xFract="0.24912204"
                           y3="4.2043"
                           yFract="0.49813981"
                           z3="4.21042"
                           zFract="0.18948785"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.03527"
                           xFract="0.00417891"
                           y3="2.0162"
                           yFract="0.23888626"
                           z3="6.37636"
                           zFract="0.2869649"/>
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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="2.10678"
                           xFract="0.24961848"
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                           yFract="0.00146564"
                           z3="6.37889"
                           zFract="0.28707876"/>
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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="0.01514"
                           xFract="0.00179384"
                           y3="-0.04334"
                           yFract="-0.00513507"
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                           zFract="0.19174392"/>
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                           xFract="0.00497275"
                           y3="0.03333"
                           yFract="0.00394905"
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                           xFract="0.2500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.55">
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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="0.25333768"
                           y3="6.37254"
                           yFract="0.75504028"
                           z3="10.0277"
                           zFract="0.45129163"/>
                     <atom elementType="Ni"
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                           x3="4.23383"
                           xFract="0.50163863"
                           y3="2.10824"
                           yFract="0.24979147"
                           z3="8.42656"
                           zFract="0.37923312"/>
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                           xFract="0.75188507"
                           y3="4.18521"
                           yFract="0.49587796"
                           z3="8.5474"
                           zFract="0.38467147"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32332"
                           xFract="0.74920853"
                           y3="4.19933"
                           yFract="0.49755095"
                           z3="4.23929"
                           zFract="0.19078713"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02536"
                           xFract="0.00300474"
                           y3="0.00344"
                           yFract="0.00040758"
                           z3="6.41409"
                           zFract="0.28866292"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12758"
                           xFract="0.25208294"
                           y3="0.09203"
                           yFract="0.01090403"
                           z3="8.45907"
                           zFract="0.38069622"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22015"
                           xFract="0.50001777"
                           y3="6.33557"
                           yFract="0.75065995"
                           z3="4.17566"
                           zFract="0.18792349"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1060"
                           xFract="0.24952607"
                           y3="2.14825"
                           yFract="0.25453199"
                           z3="6.34329"
                           zFract="0.2854766"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00348"
                           xFract="-0.00041232"
                           y3="2.13798"
                           yFract="0.25331517"
                           z3="8.42711"
                           zFract="0.37925788"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32775"
                           xFract="0.74973341"
                           y3="0.01074"
                           yFract="0.00127251"
                           z3="8.44955"
                           zFract="0.38026778"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21444"
                           xFract="0.49934123"
                           y3="-0.01101"
                           yFract="-0.0013045"
                           z3="6.36994"
                           zFract="0.28667597"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10266"
                           xFract="0.24913033"
                           y3="-0.0030"
                           yFract="-0.00035545"
                           z3="4.1936"
                           zFract="0.18873087"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25204"
                           xFract="0.50379621"
                           y3="2.12584"
                           yFract="0.25187678"
                           z3="4.20853"
                           zFract="0.18940279"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03714"
                           xFract="-0.00440047"
                           y3="6.30149"
                           yFract="0.74662204"
                           z3="4.22449"
                           zFract="0.19012106"/>
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                           id="a24"
                           x3="-0.00729"
                           xFract="-0.00086374"
                           y3="4.23094"
                           yFract="0.50129621"
                           z3="6.40202"
                           zFract="0.28811971"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31654"
                           xFract="0.74840521"
                           y3="2.15104"
                           yFract="0.25486256"
                           z3="6.39296"
                           zFract="0.28771197"/>
                     <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="2.12473"
                           xFract="0.25174526"
                           y3="4.11941"
                           yFract="0.48808175"
                           z3="8.68605"
                           zFract="0.39091134"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30462"
                           xFract="0.51002607"
                           y3="6.30282"
                           yFract="0.74677962"
                           z3="8.48891"
                           zFract="0.38203915"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35985"
                           xFract="0.75353673"
                           y3="6.32573"
                           yFract="0.74949408"
                           z3="6.32447"
                           zFract="0.28462961"/>
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                           x3="4.21498"
                           xFract="0.49940521"
                           y3="4.21585"
                           yFract="0.49950829"
                           z3="6.40388"
                           zFract="0.28820342"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a37"
                           x3="-0.02082"
                           xFract="-0.00246682"
                           y3="2.11625"
                           yFract="0.25074052"
                           z3="4.26786"
                           zFract="0.19207291"/>
                     <atom elementType="Zn"
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                           x3="2.09413"
                           xFract="0.24811967"
                           y3="6.2884"
                           yFract="0.74507109"
                           z3="6.2035"
                           zFract="0.27918542"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33287"
                           xFract="0.75034005"
                           y3="0.0030"
                           yFract="0.00035545"
                           z3="4.26458"
                           zFract="0.19192529"/>
                     <atom elementType="Zn"
                           id="a40"
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                           xFract="-0.00856754"
                           y3="6.26744"
                           yFract="0.74258768"
                           z3="8.53325"
                           zFract="0.38403465"/>
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                           id="a41"
                           x3="2.10334"
                           xFract="0.2492109"
                           y3="4.20528"
                           yFract="0.49825592"
                           z3="4.20943"
                           zFract="0.18944329"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.03512"
                           xFract="0.00416114"
                           y3="2.01626"
                           yFract="0.23889336"
                           z3="6.37699"
                           zFract="0.28699325"/>
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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="2.10664"
                           xFract="0.2496019"
                           y3="0.01271"
                           yFract="0.00150592"
                           z3="6.38047"
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                     <bond atomRefs2="a25 a56" order="S"/>
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                     <bond atomRefs2="a26 a60" order="S"/>
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                     <bond atomRefs2="a27 a72" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
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                     <bond atomRefs2="a30 a46" order="S"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
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                     <bond atomRefs2="a33 a75" order="S"/>
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                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" 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="2.13911"
                           xFract="0.25344905"
                           y3="6.37173"
                           yFract="0.75494431"
                           z3="10.03056"
                           zFract="0.45142034"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23439"
                           xFract="0.50170498"
                           y3="2.10819"
                           yFract="0.24978555"
                           z3="8.42688"
                           zFract="0.37924752"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34584"
                           xFract="0.75187678"
                           y3="4.18645"
                           yFract="0.49602488"
                           z3="8.54903"
                           zFract="0.38474482"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32328"
                           xFract="0.74920379"
                           y3="4.19921"
                           yFract="0.49753673"
                           z3="4.24002"
                           zFract="0.19081998"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02617"
                           xFract="0.00310071"
                           y3="0.00339"
                           yFract="0.00040166"
                           z3="6.41646"
                           zFract="0.28876958"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12773"
                           xFract="0.25210071"
                           y3="0.09168"
                           yFract="0.01086256"
                           z3="8.4603"
                           zFract="0.38075158"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22087"
                           xFract="0.50010308"
                           y3="6.33495"
                           yFract="0.75058649"
                           z3="4.1759"
                           zFract="0.18793429"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10569"
                           xFract="0.24948934"
                           y3="2.14766"
                           yFract="0.25446209"
                           z3="6.34409"
                           zFract="0.2855126"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00383"
                           xFract="-0.00045379"
                           y3="2.13936"
                           yFract="0.25347867"
                           z3="8.42799"
                           zFract="0.37929748"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32729"
                           xFract="0.74967891"
                           y3="0.01037"
                           yFract="0.00122867"
                           z3="8.45095"
                           zFract="0.38033078"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21445"
                           xFract="0.49934242"
                           y3="-0.01131"
                           yFract="-0.00134005"
                           z3="6.37107"
                           zFract="0.28672682"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10226"
                           xFract="0.24908294"
                           y3="-0.00346"
                           yFract="-0.00040995"
                           z3="4.19387"
                           zFract="0.18874302"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25269"
                           xFract="0.50387322"
                           y3="2.12605"
                           yFract="0.25190166"
                           z3="4.20802"
                           zFract="0.18937984"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03724"
                           xFract="-0.00441232"
                           y3="6.3010"
                           yFract="0.74656398"
                           z3="4.22513"
                           zFract="0.19014986"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00791"
                           xFract="-0.0009372"
                           y3="4.23113"
                           yFract="0.50131872"
                           z3="6.40337"
                           zFract="0.28818047"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31646"
                           xFract="0.74839573"
                           y3="2.15143"
                           yFract="0.25490877"
                           z3="6.39458"
                           zFract="0.28778488"/>
                     <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="2.1248"
                           xFract="0.25175355"
                           y3="4.11926"
                           yFract="0.48806398"
                           z3="8.6893"
                           zFract="0.39105761"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30557"
                           xFract="0.51013863"
                           y3="6.30301"
                           yFract="0.74680213"
                           z3="8.49054"
                           zFract="0.38211251"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36053"
                           xFract="0.7536173"
                           y3="6.32399"
                           yFract="0.74928791"
                           z3="6.3243"
                           zFract="0.28462196"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21557"
                           xFract="0.49947512"
                           y3="4.21601"
                           yFract="0.49952725"
                           z3="6.40468"
                           zFract="0.28823942"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02134"
                           xFract="-0.00252844"
                           y3="2.11653"
                           yFract="0.2507737"
                           z3="4.26832"
                           zFract="0.19209361"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09404"
                           xFract="0.248109"
                           y3="6.2881"
                           yFract="0.74503555"
                           z3="6.20246"
                           zFract="0.27913861"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33313"
                           xFract="0.75037085"
                           y3="0.00296"
                           yFract="0.00035071"
                           z3="4.26493"
                           zFract="0.19194104"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07356"
                           xFract="-0.00871564"
                           y3="6.26711"
                           yFract="0.74254858"
                           z3="8.53567"
                           zFract="0.38414356"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10351"
                           xFract="0.24923104"
                           y3="4.20581"
                           yFract="0.49831872"
                           z3="4.20952"
                           zFract="0.18944734"/>
                     <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="0.0343"
                           xFract="0.00406398"
                           y3="2.01673"
                           yFract="0.23894905"
                           z3="6.37732"
                           zFract="0.2870081"/>
                     <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="2.10633"
                           xFract="0.24956517"
                           y3="0.01331"
                           yFract="0.00157701"
                           z3="6.38157"
                           zFract="0.28719937"/>
                     <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="0.0151"
                           xFract="0.0017891"
                           y3="-0.0436"
                           yFract="-0.00516588"
                           z3="4.2630"
                           zFract="0.19185419"/>
                     <atom elementType="O"
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                           xFract="0.00518128"
                           y3="0.03447"
                           yFract="0.00408412"
                           z3="8.50753"
                           zFract="0.38287714"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25373578"
                           y3="2.07276"
                           yFract="0.24558768"
                           z3="4.22151"
                           zFract="0.18998695"/>
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                           xFract="0.25149645"
                           y3="2.1049"
                           yFract="0.24939573"
                           z3="8.46254"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49416943"
                           y3="2.06934"
                           yFract="0.24518246"
                           z3="6.34624"
                           zFract="0.28560936"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75010427"
                           y3="-0.11889"
                           yFract="-0.01408649"
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                           zFract="0.28872502"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49743957"
                           y3="0.01093"
                           yFract="0.00129502"
                           z3="4.27346"
                           zFract="0.19232493"/>
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                           xFract="0.49633649"
                           y3="0.00363"
                           yFract="0.00043009"
                           z3="8.48348"
                           zFract="0.38179478"/>
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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="6.31503"
                           xFract="0.7482263"
                           y3="2.13214"
                           yFract="0.25262322"
                           z3="4.3200"
                           zFract="0.19441944"/>
                     <atom elementType="O"
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                           x3="6.3267"
                           xFract="0.749609"
                           y3="2.12619"
                           yFract="0.25191825"
                           z3="8.53247"
                           zFract="0.38399955"/>
                     <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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                  <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="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" 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.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.1428"
                           xFract="0.25388626"
                           y3="6.36866"
                           yFract="0.75458057"
                           z3="10.04396"
                           zFract="0.4520234"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23647"
                           xFract="0.50195142"
                           y3="2.10784"
                           yFract="0.24974408"
                           z3="8.42833"
                           zFract="0.37931278"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34564"
                           xFract="0.75185308"
                           y3="4.1912"
                           yFract="0.49658768"
                           z3="8.55547"
                           zFract="0.38503465"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32311"
                           xFract="0.74918365"
                           y3="4.19859"
                           yFract="0.49746327"
                           z3="4.24279"
                           zFract="0.19094464"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02929"
                           xFract="0.00347038"
                           y3="0.00325"
                           yFract="0.00038507"
                           z3="6.4258"
                           zFract="0.28918992"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12835"
                           xFract="0.25217417"
                           y3="0.09055"
                           yFract="0.01072867"
                           z3="8.46526"
                           zFract="0.3809748"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22374"
                           xFract="0.50044313"
                           y3="6.33257"
                           yFract="0.7503045"
                           z3="4.17658"
                           zFract="0.1879649"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10457"
                           xFract="0.24935664"
                           y3="2.14543"
                           yFract="0.25419787"
                           z3="6.34719"
                           zFract="0.28565212"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00517"
                           xFract="-0.00061256"
                           y3="2.14464"
                           yFract="0.25410427"
                           z3="8.43142"
                           zFract="0.37945185"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32551"
                           xFract="0.74946801"
                           y3="0.00894"
                           yFract="0.00105924"
                           z3="8.45655"
                           zFract="0.38058281"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21447"
                           xFract="0.49934479"
                           y3="-0.01254"
                           yFract="-0.00148578"
                           z3="6.37566"
                           zFract="0.28693339"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10073"
                           xFract="0.24890166"
                           y3="-0.0052"
                           yFract="-0.00061611"
                           z3="4.19478"
                           zFract="0.18878398"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2552"
                           xFract="0.50417062"
                           y3="2.12687"
                           yFract="0.25199882"
                           z3="4.20605"
                           zFract="0.18929118"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03767"
                           xFract="-0.00446327"
                           y3="6.29911"
                           yFract="0.74634005"
                           z3="4.22768"
                           zFract="0.19026463"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01034"
                           xFract="-0.00122512"
                           y3="4.23192"
                           yFract="0.50141232"
                           z3="6.40869"
                           zFract="0.28841989"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3161"
                           xFract="0.74835308"
                           y3="2.15297"
                           yFract="0.25509123"
                           z3="6.40076"
                           zFract="0.28806301"/>
                     <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="2.12507"
                           xFract="0.25178555"
                           y3="4.1185"
                           yFract="0.48797393"
                           z3="8.70221"
                           zFract="0.39163861"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30932"
                           xFract="0.51058294"
                           y3="6.30376"
                           yFract="0.746891"
                           z3="8.49688"
                           zFract="0.38239784"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36325"
                           xFract="0.75393957"
                           y3="6.31726"
                           yFract="0.74849052"
                           z3="6.3236"
                           zFract="0.28459046"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21781"
                           xFract="0.49974052"
                           y3="4.21662"
                           yFract="0.49959953"
                           z3="6.40797"
                           zFract="0.28838749"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02341"
                           xFract="-0.0027737"
                           y3="2.11758"
                           yFract="0.2508981"
                           z3="4.2703"
                           zFract="0.19218272"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09371"
                           xFract="0.24806991"
                           y3="6.28671"
                           yFract="0.74487085"
                           z3="6.19822"
                           zFract="0.27894779"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33411"
                           xFract="0.75048697"
                           y3="0.00268"
                           yFract="0.00031754"
                           z3="4.26653"
                           zFract="0.19201305"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07848"
                           xFract="-0.00929858"
                           y3="6.2657"
                           yFract="0.74238152"
                           z3="8.54544"
                           zFract="0.38458326"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10428"
                           xFract="0.24932227"
                           y3="4.20794"
                           yFract="0.49857109"
                           z3="4.20959"
                           zFract="0.1894505"/>
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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="0.03142"
                           xFract="0.00372275"
                           y3="2.01838"
                           yFract="0.23914455"
                           z3="6.37861"
                           zFract="0.28706616"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.10521"
                           xFract="0.24943246"
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                           yFract="0.00183649"
                           z3="6.38582"
                           zFract="0.28739064"/>
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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="0.00172986"
                           y3="-0.04477"
                           yFract="-0.0053045"
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                           zFract="0.1920099"/>
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                           xFract="0.00551303"
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                           zFract="0.38320297"/>
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                           xFract="0.2500"
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                           yFract="0.74724882"
                           z3="4.17919"
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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.60">
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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="0.25404384"
                           y3="6.36788"
                           yFract="0.75448815"
                           z3="10.04867"
                           zFract="0.45223537"/>
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                           xFract="0.5020391"
                           y3="2.10853"
                           yFract="0.24982583"
                           z3="8.42854"
                           zFract="0.37932223"/>
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                           xFract="0.75180806"
                           y3="4.1920"
                           yFract="0.49668246"
                           z3="8.55814"
                           zFract="0.38515482"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32345"
                           xFract="0.74922393"
                           y3="4.19873"
                           yFract="0.49747986"
                           z3="4.24343"
                           zFract="0.19097345"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02948"
                           xFract="0.00349289"
                           y3="0.00315"
                           yFract="0.00037322"
                           z3="6.42799"
                           zFract="0.28928848"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12823"
                           xFract="0.25215995"
                           y3="0.08973"
                           yFract="0.01063152"
                           z3="8.46692"
                           zFract="0.3810495"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22326"
                           xFract="0.50038626"
                           y3="6.33258"
                           yFract="0.75030569"
                           z3="4.17772"
                           zFract="0.1880162"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10415"
                           xFract="0.24930687"
                           y3="2.14537"
                           yFract="0.25419076"
                           z3="6.34793"
                           zFract="0.28568542"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00552"
                           xFract="-0.00065403"
                           y3="2.14569"
                           yFract="0.25422867"
                           z3="8.43267"
                           zFract="0.3795081"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32536"
                           xFract="0.74945024"
                           y3="0.00874"
                           yFract="0.00103555"
                           z3="8.45763"
                           zFract="0.38063141"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21456"
                           xFract="0.49935545"
                           y3="-0.01296"
                           yFract="-0.00153555"
                           z3="6.37622"
                           zFract="0.2869586"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10058"
                           xFract="0.24888389"
                           y3="-0.00528"
                           yFract="-0.00062559"
                           z3="4.19554"
                           zFract="0.18881818"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25544"
                           xFract="0.50419905"
                           y3="2.12665"
                           yFract="0.25197275"
                           z3="4.20597"
                           zFract="0.18928758"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03773"
                           xFract="-0.00447038"
                           y3="6.29885"
                           yFract="0.74630924"
                           z3="4.22845"
                           zFract="0.19029928"/>
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                           id="a24"
                           x3="-0.00991"
                           xFract="-0.00117417"
                           y3="4.23193"
                           yFract="0.50141351"
                           z3="6.41014"
                           zFract="0.28848515"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31623"
                           xFract="0.74836848"
                           y3="2.15286"
                           yFract="0.2550782"
                           z3="6.40254"
                           zFract="0.28814311"/>
                     <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="2.12528"
                           xFract="0.25181043"
                           y3="4.11924"
                           yFract="0.48806161"
                           z3="8.70582"
                           zFract="0.39180108"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.3093"
                           xFract="0.51058057"
                           y3="6.30373"
                           yFract="0.74688744"
                           z3="8.49894"
                           zFract="0.38249055"/>
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                           id="a33"
                           x3="6.36402"
                           xFract="0.75403081"
                           y3="6.31834"
                           yFract="0.74861848"
                           z3="6.32337"
                           zFract="0.28458011"/>
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                           xFract="0.49974408"
                           y3="4.21666"
                           yFract="0.49960427"
                           z3="6.40892"
                           zFract="0.28843024"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="-0.00277251"
                           y3="2.11781"
                           yFract="0.25092536"
                           z3="4.27047"
                           zFract="0.19219037"/>
                     <atom elementType="Zn"
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                           x3="2.09357"
                           xFract="0.24805332"
                           y3="6.28707"
                           yFract="0.74491351"
                           z3="6.19866"
                           zFract="0.2789676"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33452"
                           xFract="0.75053555"
                           y3="0.00301"
                           yFract="0.00035664"
                           z3="4.26677"
                           zFract="0.19202385"/>
                     <atom elementType="Zn"
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                           xFract="-0.00930569"
                           y3="6.26546"
                           yFract="0.74235308"
                           z3="8.54789"
                           zFract="0.38469352"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10401"
                           xFract="0.24929028"
                           y3="4.20777"
                           yFract="0.49855095"
                           z3="4.21044"
                           zFract="0.18948875"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.02976"
                           xFract="0.00352607"
                           y3="2.01932"
                           yFract="0.23925592"
                           z3="6.37977"
                           zFract="0.28711836"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.24939929"
                           y3="0.01651"
                           yFract="0.00195616"
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                     <bond atomRefs2="a23 a67" order="S"/>
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                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a53" 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 a68" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
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                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
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                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.15613"
                           xFract="0.25546564"
                           y3="6.36079"
                           yFract="0.7536481"
                           z3="10.09101"
                           zFract="0.45414086"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24383"
                           xFract="0.50282346"
                           y3="2.11479"
                           yFract="0.25056754"
                           z3="8.43042"
                           zFract="0.37940684"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34186"
                           xFract="0.75140521"
                           y3="4.19921"
                           yFract="0.49753673"
                           z3="8.58218"
                           zFract="0.38623672"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32644"
                           xFract="0.7495782"
                           y3="4.19996"
                           yFract="0.49762559"
                           z3="4.24922"
                           zFract="0.19123402"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03116"
                           xFract="0.00369194"
                           y3="0.0023"
                           yFract="0.00027251"
                           z3="6.44771"
                           zFract="0.29017597"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12718"
                           xFract="0.25203555"
                           y3="0.08235"
                           yFract="0.00975711"
                           z3="8.48179"
                           zFract="0.38171872"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21893"
                           xFract="0.49987322"
                           y3="6.3327"
                           yFract="0.75031991"
                           z3="4.18799"
                           zFract="0.1884784"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10037"
                           xFract="0.248859"
                           y3="2.14476"
                           yFract="0.25411848"
                           z3="6.35457"
                           zFract="0.28598425"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00862"
                           xFract="-0.00102133"
                           y3="2.15518"
                           yFract="0.25535308"
                           z3="8.44387"
                           zFract="0.38001215"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32407"
                           xFract="0.74929739"
                           y3="0.00699"
                           yFract="0.0008282"
                           z3="8.46739"
                           zFract="0.38107066"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21539"
                           xFract="0.49945379"
                           y3="-0.01669"
                           yFract="-0.00197749"
                           z3="6.38129"
                           zFract="0.28718677"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09926"
                           xFract="0.24872749"
                           y3="-0.00601"
                           yFract="-0.00071209"
                           z3="4.20234"
                           zFract="0.18912421"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25761"
                           xFract="0.50445616"
                           y3="2.12464"
                           yFract="0.2517346"
                           z3="4.20521"
                           zFract="0.18925338"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03831"
                           xFract="-0.0045391"
                           y3="6.2965"
                           yFract="0.74603081"
                           z3="4.23539"
                           zFract="0.19061161"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00606"
                           xFract="-0.00071801"
                           y3="4.23204"
                           yFract="0.50142654"
                           z3="6.42319"
                           zFract="0.28907246"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31745"
                           xFract="0.74851303"
                           y3="2.1518"
                           yFract="0.25495261"
                           z3="6.41855"
                           zFract="0.28886364"/>
                     <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="2.12718"
                           xFract="0.25203555"
                           y3="4.12595"
                           yFract="0.48885664"
                           z3="8.73829"
                           zFract="0.39326238"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30911"
                           xFract="0.51055806"
                           y3="6.30346"
                           yFract="0.74685545"
                           z3="8.51755"
                           zFract="0.38332808"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37099"
                           xFract="0.75485664"
                           y3="6.32803"
                           yFract="0.74976659"
                           z3="6.32133"
                           zFract="0.2844883"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21807"
                           xFract="0.49977133"
                           y3="4.2170"
                           yFract="0.49964455"
                           z3="6.41751"
                           zFract="0.28881683"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02334"
                           xFract="-0.0027654"
                           y3="2.11985"
                           yFract="0.25116706"
                           z3="4.27206"
                           zFract="0.19226193"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09231"
                           xFract="0.24790403"
                           y3="6.29026"
                           yFract="0.74529147"
                           z3="6.20262"
                           zFract="0.27914581"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33822"
                           xFract="0.75097393"
                           y3="0.00594"
                           yFract="0.00070379"
                           z3="4.26888"
                           zFract="0.19211881"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07908"
                           xFract="-0.00936967"
                           y3="6.2633"
                           yFract="0.74209716"
                           z3="8.56996"
                           zFract="0.38568677"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10163"
                           xFract="0.24900829"
                           y3="4.20621"
                           yFract="0.49836611"
                           z3="4.21811"
                           zFract="0.18983393"/>
                     <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="0.01477"
                           xFract="0.00175"
                           y3="2.02775"
                           yFract="0.24025474"
                           z3="6.39021"
                           zFract="0.28758821"/>
                     <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="2.10234"
                           xFract="0.24909242"
                           y3="0.02565"
                           yFract="0.0030391"
                           z3="6.40498"
                           zFract="0.28825293"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.01075"
                           xFract="0.0012737"
                           y3="-0.05903"
                           yFract="-0.00699408"
                           z3="4.2782"
                           zFract="0.19253825"/>
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                           id="a48"
                           x3="0.05392"
                           xFract="0.00638863"
                           y3="0.03416"
                           yFract="0.00404739"
                           z3="8.53819"
                           zFract="0.38425698"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2531718"
                           y3="2.06817"
                           yFract="0.24504384"
                           z3="4.23245"
                           zFract="0.1904793"/>
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                           xFract="0.25106872"
                           y3="2.1198"
                           yFract="0.25116114"
                           z3="8.47354"
                           zFract="0.38134743"/>
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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="0.49549408"
                           y3="2.07983"
                           yFract="0.24642536"
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                           zFract="0.28605761"/>
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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="0.75039929"
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                           yFract="-0.01482701"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49810664"
                           y3="-0.00358"
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                           xFract="0.49583412"
                           y3="-0.00132"
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                           zFract="0.38274527"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.31991"
                           xFract="0.7488045"
                           y3="2.13019"
                           yFract="0.25239218"
                           z3="4.32821"
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                           xFract="0.75033057"
                           y3="2.12596"
                           yFract="0.251891"
                           z3="8.53054"
                           zFract="0.38391269"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01239929"
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                           yFract="0.76304147"
                           z3="6.53854"
                           zFract="0.29426373"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.63">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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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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                  <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.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.1546"
                           xFract="0.25528436"
                           y3="6.36146"
                           yFract="0.75372749"
                           z3="10.08031"
                           zFract="0.45365932"/>
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                           x3="4.24085"
                           xFract="0.50247038"
                           y3="2.11345"
                           yFract="0.25040877"
                           z3="8.43143"
                           zFract="0.3794523"/>
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                           xFract="0.75150237"
                           y3="4.19803"
                           yFract="0.49739692"
                           z3="8.58002"
                           zFract="0.38613951"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.74950711"
                           y3="4.20049"
                           yFract="0.49768839"
                           z3="4.24873"
                           zFract="0.19121197"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.02867"
                           xFract="0.00339692"
                           y3="0.00281"
                           yFract="0.00033294"
                           z3="6.44402"
                           zFract="0.2900099"/>
                     <atom elementType="Ni"
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                           x3="2.12746"
                           xFract="0.25206872"
                           y3="0.08551"
                           yFract="0.01013152"
                           z3="8.48135"
                           zFract="0.38169892"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a10"
                           x3="4.22097"
                           xFract="0.50011493"
                           y3="6.33267"
                           yFract="0.75031635"
                           z3="4.18617"
                           zFract="0.18839649"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10107"
                           xFract="0.24894194"
                           y3="2.14651"
                           yFract="0.25432583"
                           z3="6.35506"
                           zFract="0.2860063"/>
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                           id="a14"
                           x3="-0.00673"
                           xFract="-0.00079739"
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                           yFract="0.25498815"
                           z3="8.44387"
                           zFract="0.38001215"/>
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                           xFract="0.74943483"
                           y3="0.00665"
                           yFract="0.00078791"
                           z3="8.46712"
                           zFract="0.38105851"/>
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                           x3="4.21565"
                           xFract="0.4994846"
                           y3="-0.01592"
                           yFract="-0.00188626"
                           z3="6.3818"
                           zFract="0.28720972"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24877014"
                           y3="-0.00562"
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                           zFract="0.18905896"/>
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                           xFract="0.50437441"
                           y3="2.12473"
                           yFract="0.25174526"
                           z3="4.20713"
                           zFract="0.18933978"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00448697"
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                           yFract="0.74617417"
                           z3="4.23437"
                           zFract="0.19056571"/>
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                           x3="-0.00559"
                           xFract="-0.00066232"
                           y3="4.23252"
                           yFract="0.50148341"
                           z3="6.42158"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="2.15078"
                           yFract="0.25483175"
                           z3="6.41369"
                           zFract="0.28864491"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25195024"
                           y3="4.12554"
                           yFract="0.48880806"
                           z3="8.7332"
                           zFract="0.3930333"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51042417"
                           y3="6.30365"
                           yFract="0.74687796"
                           z3="8.51542"
                           zFract="0.38323222"/>
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                           xFract="0.7546955"
                           y3="6.32349"
                           yFract="0.74922867"
                           z3="6.32292"
                           zFract="0.28455986"/>
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                           y3="4.21723"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.15571"
                           xFract="0.25541588"
                           y3="6.3607"
                           yFract="0.75363744"
                           z3="10.08211"
                           zFract="0.45374032"/>
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                           x3="4.24061"
                           xFract="0.50244194"
                           y3="2.11381"
                           yFract="0.25045142"
                           z3="8.4321"
                           zFract="0.37948245"/>
                     <atom elementType="Ni"
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                           x3="6.34252"
                           xFract="0.75148341"
                           y3="4.1986"
                           yFract="0.49746445"
                           z3="8.58263"
                           zFract="0.38625698"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32603"
                           xFract="0.74952962"
                           y3="4.20088"
                           yFract="0.4977346"
                           z3="4.24937"
                           zFract="0.19124077"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0279"
                           xFract="0.00330569"
                           y3="0.0029"
                           yFract="0.0003436"
                           z3="6.44538"
                           zFract="0.29007111"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12742"
                           xFract="0.25206398"
                           y3="0.08572"
                           yFract="0.0101564"
                           z3="8.48332"
                           zFract="0.38178758"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22118"
                           xFract="0.50013981"
                           y3="6.33268"
                           yFract="0.75031754"
                           z3="4.18692"
                           zFract="0.18843024"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10081"
                           xFract="0.24891114"
                           y3="2.14713"
                           yFract="0.25439929"
                           z3="6.35621"
                           zFract="0.28605806"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00641"
                           xFract="-0.00075948"
                           y3="2.15223"
                           yFract="0.25500355"
                           z3="8.44549"
                           zFract="0.38008506"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32551"
                           xFract="0.74946801"
                           y3="0.00625"
                           yFract="0.00074052"
                           z3="8.46842"
                           zFract="0.38111701"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21588"
                           xFract="0.49951185"
                           y3="-0.01614"
                           yFract="-0.00191232"
                           z3="6.38274"
                           zFract="0.28725203"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09957"
                           xFract="0.24876422"
                           y3="-0.00557"
                           yFract="-0.00065995"
                           z3="4.20128"
                           zFract="0.18907651"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25696"
                           xFract="0.50437915"
                           y3="2.12448"
                           yFract="0.25171564"
                           z3="4.20779"
                           zFract="0.18936949"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03777"
                           xFract="-0.00447512"
                           y3="6.29786"
                           yFract="0.74619194"
                           z3="4.23496"
                           zFract="0.19059226"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00485"
                           xFract="-0.00057464"
                           y3="4.23274"
                           yFract="0.50150948"
                           z3="6.42281"
                           zFract="0.28905536"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31787"
                           xFract="0.7485628"
                           y3="2.15021"
                           yFract="0.25476422"
                           z3="6.41404"
                           zFract="0.28866067"/>
                     <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="2.12645"
                           xFract="0.25194905"
                           y3="4.12635"
                           yFract="0.48890403"
                           z3="8.73584"
                           zFract="0.39315212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.3075"
                           xFract="0.5103673"
                           y3="6.30368"
                           yFract="0.74688152"
                           z3="8.51725"
                           zFract="0.38331458"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37008"
                           xFract="0.75474882"
                           y3="6.32306"
                           yFract="0.74917773"
                           z3="6.32327"
                           zFract="0.28457561"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21796"
                           xFract="0.49975829"
                           y3="4.21737"
                           yFract="0.49968839"
                           z3="6.4176"
                           zFract="0.28882088"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02278"
                           xFract="-0.00269905"
                           y3="2.11896"
                           yFract="0.25106161"
                           z3="4.27211"
                           zFract="0.19226418"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09196"
                           xFract="0.24786256"
                           y3="6.29072"
                           yFract="0.74534597"
                           z3="6.20541"
                           zFract="0.27927138"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33827"
                           xFract="0.75097986"
                           y3="0.00641"
                           yFract="0.00075948"
                           z3="4.26864"
                           zFract="0.19210801"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07637"
                           xFract="-0.00904858"
                           y3="6.26394"
                           yFract="0.74217299"
                           z3="8.57092"
                           zFract="0.38572997"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10144"
                           xFract="0.24898578"
                           y3="4.20529"
                           yFract="0.49825711"
                           z3="4.21691"
                           zFract="0.18977993"/>
                     <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="0.0173"
                           xFract="0.00204976"
                           y3="2.02645"
                           yFract="0.24010071"
                           z3="6.39069"
                           zFract="0.28760981"/>
                     <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="2.10433"
                           xFract="0.2493282"
                           y3="0.02279"
                           yFract="0.00270024"
                           z3="6.40251"
                           zFract="0.28814176"/>
                     <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="0.01213"
                           xFract="0.0014372"
                           y3="-0.05996"
                           yFract="-0.00710427"
                           z3="4.27883"
                           zFract="0.19256661"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00615877"
                           y3="0.03503"
                           yFract="0.00415047"
                           z3="8.53662"
                           zFract="0.38418632"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.13732"
                           xFract="0.25323697"
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                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a53" 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 a68" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" 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.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.15947"
                           xFract="0.25586137"
                           y3="6.35874"
                           yFract="0.75340521"
                           z3="10.09476"
                           zFract="0.45430963"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23917"
                           xFract="0.50227133"
                           y3="2.11469"
                           yFract="0.25055569"
                           z3="8.43475"
                           zFract="0.37960171"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34227"
                           xFract="0.75145379"
                           y3="4.20044"
                           yFract="0.49768246"
                           z3="8.59135"
                           zFract="0.38664941"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32646"
                           xFract="0.74958057"
                           y3="4.20222"
                           yFract="0.49789336"
                           z3="4.25156"
                           zFract="0.19133933"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02505"
                           xFract="0.00296801"
                           y3="0.00294"
                           yFract="0.00034834"
                           z3="6.4496"
                           zFract="0.29026103"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12756"
                           xFract="0.25208057"
                           y3="0.08723"
                           yFract="0.01033531"
                           z3="8.49003"
                           zFract="0.38208956"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22228"
                           xFract="0.50027014"
                           y3="6.33258"
                           yFract="0.75030569"
                           z3="4.18918"
                           zFract="0.18853195"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10015"
                           xFract="0.24883294"
                           y3="2.14927"
                           yFract="0.25465284"
                           z3="6.36043"
                           zFract="0.28624797"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00501"
                           xFract="-0.0005936"
                           y3="2.15237"
                           yFract="0.25502014"
                           z3="8.45139"
                           zFract="0.38035059"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32663"
                           xFract="0.74960071"
                           y3="0.00469"
                           yFract="0.00055569"
                           z3="8.47328"
                           zFract="0.38133573"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21668"
                           xFract="0.49960664"
                           y3="-0.01681"
                           yFract="-0.00199171"
                           z3="6.3864"
                           zFract="0.28741674"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09956"
                           xFract="0.24876303"
                           y3="-0.00554"
                           yFract="-0.0006564"
                           z3="4.20249"
                           zFract="0.18913096"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25698"
                           xFract="0.50438152"
                           y3="2.12366"
                           yFract="0.25161848"
                           z3="4.21053"
                           zFract="0.1894928"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03724"
                           xFract="-0.00441232"
                           y3="6.29857"
                           yFract="0.74627607"
                           z3="4.23689"
                           zFract="0.19067912"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00238"
                           xFract="-0.00028199"
                           y3="4.23375"
                           yFract="0.50162915"
                           z3="6.42698"
                           zFract="0.28924302"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31869"
                           xFract="0.74865995"
                           y3="2.14816"
                           yFract="0.25452133"
                           z3="6.41446"
                           zFract="0.28867957"/>
                     <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="2.12618"
                           xFract="0.25191706"
                           y3="4.12895"
                           yFract="0.48921209"
                           z3="8.74432"
                           zFract="0.39353375"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30568"
                           xFract="0.51015166"
                           y3="6.30405"
                           yFract="0.74692536"
                           z3="8.52334"
                           zFract="0.38358866"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37135"
                           xFract="0.75489929"
                           y3="6.32075"
                           yFract="0.74890403"
                           z3="6.3251"
                           zFract="0.28465797"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21812"
                           xFract="0.49977725"
                           y3="4.21803"
                           yFract="0.49976659"
                           z3="6.42074"
                           zFract="0.2889622"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02216"
                           xFract="-0.00262559"
                           y3="2.11865"
                           yFract="0.25102488"
                           z3="4.27283"
                           zFract="0.19229658"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09128"
                           xFract="0.24778199"
                           y3="6.29234"
                           yFract="0.74553791"
                           z3="6.20997"
                           zFract="0.2794766"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33946"
                           xFract="0.75112085"
                           y3="0.00779"
                           yFract="0.00092299"
                           z3="4.26919"
                           zFract="0.19213276"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07364"
                           xFract="-0.00872512"
                           y3="6.26407"
                           yFract="0.74218839"
                           z3="8.57987"
                           zFract="0.38613276"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10049"
                           xFract="0.24887322"
                           y3="4.20392"
                           yFract="0.49809479"
                           z3="4.21818"
                           zFract="0.18983708"/>
                     <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="0.01527"
                           xFract="0.00180924"
                           y3="2.02783"
                           yFract="0.24026422"
                           z3="6.39475"
                           zFract="0.28779253"/>
                     <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="2.10549"
                           xFract="0.24946564"
                           y3="0.02267"
                           yFract="0.00268602"
                           z3="6.40578"
                           zFract="0.28828893"/>
                     <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="0.01251"
                           xFract="0.00148223"
                           y3="-0.06516"
                           yFract="-0.00772038"
                           z3="4.28341"
                           zFract="0.19277273"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05199"
                           xFract="0.00615995"
                           y3="0.03577"
                           yFract="0.00423815"
                           z3="8.54215"
                           zFract="0.38443519"/>
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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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                           id="a50"
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                           xFract="0.25314929"
                           y3="2.06723"
                           yFract="0.24493246"
                           z3="4.23276"
                           zFract="0.19049325"/>
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                           xFract="0.25133175"
                           y3="2.11879"
                           yFract="0.25104147"
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                           zFract="0.38141764"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           y3="2.07931"
                           yFract="0.24636374"
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                           zFract="0.286027"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           yFract="0.25246327"
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                           xFract="0.74998815"
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                           yFract="0.25230569"
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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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                           xFract="0.24512204"
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                           yFract="0.4990545"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.68">
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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="0.25652844"
                           y3="6.3558"
                           yFract="0.75305687"
                           z3="10.11373"
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                           y3="2.11602"
                           yFract="0.25071327"
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                           zFract="0.37977993"/>
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                           xFract="0.75140877"
                           y3="4.2032"
                           yFract="0.49800948"
                           z3="8.60443"
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.49813152"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.00301"
                           yFract="0.00035664"
                           z3="6.45593"
                           zFract="0.2905459"/>
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                           xFract="0.25210545"
                           y3="0.08949"
                           yFract="0.01060308"
                           z3="8.5001"
                           zFract="0.38254275"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.50046564"
                           y3="6.33244"
                           yFract="0.7502891"
                           z3="4.19258"
                           zFract="0.18868497"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.09914"
                           xFract="0.24871327"
                           y3="2.15248"
                           yFract="0.25503318"
                           z3="6.36677"
                           zFract="0.2865333"/>
                     <atom elementType="Mg"
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                           xFract="-0.00034479"
                           y3="2.15259"
                           yFract="0.25504621"
                           z3="8.46022"
                           zFract="0.38074797"/>
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                           x3="6.32831"
                           xFract="0.74979976"
                           y3="0.00234"
                           yFract="0.00027725"
                           z3="8.48057"
                           zFract="0.38166382"/>
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                           x3="4.21788"
                           xFract="0.49974882"
                           y3="-0.0178"
                           yFract="-0.002109"
                           z3="6.3919"
                           zFract="0.28766427"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09955"
                           xFract="0.24876185"
                           y3="-0.00549"
                           yFract="-0.00065047"
                           z3="4.20429"
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                           x3="4.25701"
                           xFract="0.50438507"
                           y3="2.12244"
                           yFract="0.25147393"
                           z3="4.21462"
                           zFract="0.18967687"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
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                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           yFract="0.74640166"
                           z3="4.23978"
                           zFract="0.19080918"/>
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                           xFract="0.0001564"
                           y3="4.23528"
                           yFract="0.50181043"
                           z3="6.43324"
                           zFract="0.28952475"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.74880687"
                           y3="2.14507"
                           yFract="0.25415521"
                           z3="6.41508"
                           zFract="0.28870747"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12578"
                           xFract="0.25186967"
                           y3="4.13286"
                           yFract="0.48967536"
                           z3="8.75704"
                           zFract="0.39410621"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.30295"
                           xFract="0.5098282"
                           y3="6.30459"
                           yFract="0.74698934"
                           z3="8.53247"
                           zFract="0.38399955"/>
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                           xFract="0.75512322"
                           y3="6.31728"
                           yFract="0.74849289"
                           z3="6.32785"
                           zFract="0.28478173"/>
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                           xFract="0.49980687"
                           y3="4.21903"
                           yFract="0.49988507"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
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                           z3="0.0000"
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                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
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                     <bond atomRefs2="a41 a77" 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.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.16391"
                           xFract="0.25638744"
                           y3="6.35626"
                           yFract="0.75311137"
                           z3="10.10953"
                           zFract="0.45497435"/>
                     <atom elementType="Ni"
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                           x3="4.23744"
                           xFract="0.50206635"
                           y3="2.11552"
                           yFract="0.25065403"
                           z3="8.43804"
                           zFract="0.37974977"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34218"
                           xFract="0.75144313"
                           y3="4.20266"
                           yFract="0.4979455"
                           z3="8.60154"
                           zFract="0.38710801"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32683"
                           xFract="0.74962441"
                           y3="4.2037"
                           yFract="0.49806872"
                           z3="4.25427"
                           zFract="0.1914613"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02224"
                           xFract="0.00263507"
                           y3="0.00242"
                           yFract="0.00028673"
                           z3="6.45465"
                           zFract="0.2904883"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12798"
                           xFract="0.25213033"
                           y3="0.08938"
                           yFract="0.01059005"
                           z3="8.49762"
                           zFract="0.38243114"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22351"
                           xFract="0.50041588"
                           y3="6.3323"
                           yFract="0.75027251"
                           z3="4.19172"
                           zFract="0.18864626"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09957"
                           xFract="0.24876422"
                           y3="2.1512"
                           yFract="0.25488152"
                           z3="6.36552"
                           zFract="0.28647705"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0035"
                           xFract="-0.00041469"
                           y3="2.15289"
                           yFract="0.25508175"
                           z3="8.45867"
                           zFract="0.38067822"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32786"
                           xFract="0.74974645"
                           y3="0.00268"
                           yFract="0.00031754"
                           z3="8.47958"
                           zFract="0.38161926"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21758"
                           xFract="0.49971327"
                           y3="-0.01763"
                           yFract="-0.00208886"
                           z3="6.39117"
                           zFract="0.28763141"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09974"
                           xFract="0.24878436"
                           y3="-0.00584"
                           yFract="-0.00069194"
                           z3="4.20408"
                           zFract="0.18920252"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25696"
                           xFract="0.50437915"
                           y3="2.12277"
                           yFract="0.25151303"
                           z3="4.21387"
                           zFract="0.18964311"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0364"
                           xFract="-0.0043128"
                           y3="6.29933"
                           yFract="0.74636611"
                           z3="4.23927"
                           zFract="0.19078623"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00021"
                           xFract="0.00002488"
                           y3="4.23527"
                           yFract="0.50180924"
                           z3="6.43208"
                           zFract="0.28947255"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31955"
                           xFract="0.74876185"
                           y3="2.14588"
                           yFract="0.25425118"
                           z3="6.41505"
                           zFract="0.28870612"/>
                     <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="2.12574"
                           xFract="0.25186493"
                           y3="4.13161"
                           yFract="0.48952725"
                           z3="8.75421"
                           zFract="0.39397885"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30373"
                           xFract="0.50992062"
                           y3="6.3047"
                           yFract="0.74700237"
                           z3="8.53048"
                           zFract="0.38390999"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37265"
                           xFract="0.75505332"
                           y3="6.31836"
                           yFract="0.74862085"
                           z3="6.32788"
                           zFract="0.28478308"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21861"
                           xFract="0.49983531"
                           y3="4.21904"
                           yFract="0.49988626"
                           z3="6.42453"
                           zFract="0.28913276"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02144"
                           xFract="-0.00254028"
                           y3="2.11828"
                           yFract="0.25098104"
                           z3="4.2739"
                           zFract="0.19234473"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09078"
                           xFract="0.24772275"
                           y3="6.29425"
                           yFract="0.74576422"
                           z3="6.21549"
                           zFract="0.27972502"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34063"
                           xFract="0.75125948"
                           y3="0.00912"
                           yFract="0.00108057"
                           z3="4.2700"
                           zFract="0.19216922"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07078"
                           xFract="-0.00838626"
                           y3="6.2645"
                           yFract="0.74223934"
                           z3="8.5908"
                           zFract="0.38662466"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09954"
                           xFract="0.24876066"
                           y3="4.20265"
                           yFract="0.49794431"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <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="0.01335"
                           xFract="0.00158175"
                           y3="2.02938"
                           yFract="0.24044787"
                           z3="6.39942"
                           zFract="0.2880027"/>
                     <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"
                           id="a45"
                           x3="2.10648"
                           xFract="0.24958294"
                           y3="0.02252"
                           yFract="0.00266825"
                           z3="6.40976"
                           zFract="0.28846805"/>
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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="0.01294"
                           xFract="0.00153318"
                           y3="-0.07072"
                           yFract="-0.00837915"
                           z3="4.28911"
                           zFract="0.19302925"/>
                     <atom elementType="O"
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                           x3="0.0519"
                           xFract="0.00614929"
                           y3="0.03678"
                           yFract="0.00435782"
                           z3="8.54877"
                           zFract="0.38473312"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25301659"
                           y3="2.06636"
                           yFract="0.24482938"
                           z3="4.23438"
                           zFract="0.19056616"/>
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                           xFract="0.25145142"
                           y3="2.12016"
                           yFract="0.25120379"
                           z3="8.47803"
                           zFract="0.3815495"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49571209"
                           y3="2.08042"
                           yFract="0.24649526"
                           z3="6.35688"
                           zFract="0.28608821"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75049763"
                           y3="-0.13344"
                           yFract="-0.01581043"
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                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" 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.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.16805"
                           xFract="0.25687796"
                           y3="6.35261"
                           yFract="0.75267891"
                           z3="10.12182"
                           zFract="0.45552745"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23561"
                           xFract="0.50184953"
                           y3="2.11452"
                           yFract="0.25053555"
                           z3="8.44248"
                           zFract="0.37994959"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3438"
                           xFract="0.75163507"
                           y3="4.20503"
                           yFract="0.4982263"
                           z3="8.60999"
                           zFract="0.3874883"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32606"
                           xFract="0.74953318"
                           y3="4.20424"
                           yFract="0.4981327"
                           z3="4.25768"
                           zFract="0.19161476"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02406"
                           xFract="0.00285071"
                           y3="-0.00267"
                           yFract="-0.00031635"
                           z3="6.45985"
                           zFract="0.29072232"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13038"
                           xFract="0.25241469"
                           y3="0.09438"
                           yFract="0.01118246"
                           z3="8.50186"
                           zFract="0.38262196"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22404"
                           xFract="0.50047867"
                           y3="6.33062"
                           yFract="0.75007346"
                           z3="4.19294"
                           zFract="0.18870117"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10074"
                           xFract="0.24890284"
                           y3="2.14813"
                           yFract="0.25451777"
                           z3="6.3710"
                           zFract="0.28672367"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00327"
                           xFract="-0.00038744"
                           y3="2.15615"
                           yFract="0.25546801"
                           z3="8.46797"
                           zFract="0.38109676"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32829"
                           xFract="0.74979739"
                           y3="-0.00045"
                           yFract="-0.00005332"
                           z3="8.48988"
                           zFract="0.38208281"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21806"
                           xFract="0.49977014"
                           y3="-0.0187"
                           yFract="-0.00221564"
                           z3="6.39917"
                           zFract="0.28799145"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10143"
                           xFract="0.2489846"
                           y3="-0.00893"
                           yFract="-0.00105806"
                           z3="4.20694"
                           zFract="0.18933123"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25658"
                           xFract="0.50433412"
                           y3="2.12248"
                           yFract="0.25147867"
                           z3="4.21791"
                           zFract="0.18982493"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03393"
                           xFract="-0.00402014"
                           y3="6.29941"
                           yFract="0.74637559"
                           z3="4.24229"
                           zFract="0.19092214"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00003"
                           xFract="-0.00000355"
                           y3="4.2392"
                           yFract="0.50227488"
                           z3="6.43822"
                           zFract="0.28974887"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31936"
                           xFract="0.74873934"
                           y3="2.14504"
                           yFract="0.25415166"
                           z3="6.41646"
                           zFract="0.28876958"/>
                     <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="2.12433"
                           xFract="0.25169787"
                           y3="4.13065"
                           yFract="0.48941351"
                           z3="8.76238"
                           zFract="0.39434653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30357"
                           xFract="0.50990166"
                           y3="6.30709"
                           yFract="0.74728555"
                           z3="8.53673"
                           zFract="0.38419127"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37232"
                           xFract="0.75501422"
                           y3="6.31898"
                           yFract="0.74869431"
                           z3="6.33541"
                           zFract="0.28512196"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22143"
                           xFract="0.50016943"
                           y3="4.22179"
                           yFract="0.50021209"
                           z3="6.42877"
                           zFract="0.28932358"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02089"
                           xFract="-0.00247512"
                           y3="2.11786"
                           yFract="0.25093128"
                           z3="4.27679"
                           zFract="0.1924748"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09274"
                           xFract="0.24795498"
                           y3="6.29591"
                           yFract="0.7459609"
                           z3="6.22173"
                           zFract="0.28000585"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33966"
                           xFract="0.75114455"
                           y3="0.00786"
                           yFract="0.00093128"
                           z3="4.27209"
                           zFract="0.19226328"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07104"
                           xFract="-0.00841706"
                           y3="6.26721"
                           yFract="0.74256043"
                           z3="8.60368"
                           zFract="0.38720432"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09998"
                           xFract="0.2488128"
                           y3="4.20424"
                           yFract="0.4981327"
                           z3="4.22229"
                           zFract="0.19002205"/>
                     <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="0.01542"
                           xFract="0.00182701"
                           y3="2.03026"
                           yFract="0.24055213"
                           z3="6.40278"
                           zFract="0.28815392"/>
                     <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="2.10439"
                           xFract="0.24933531"
                           y3="0.02247"
                           yFract="0.00266232"
                           z3="6.41442"
                           zFract="0.28867777"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.01318"
                           xFract="0.00156161"
                           y3="-0.07109"
                           yFract="-0.00842299"
                           z3="4.29668"
                           zFract="0.19336994"/>
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                           id="a48"
                           x3="0.05105"
                           xFract="0.00604858"
                           y3="0.03874"
                           yFract="0.00459005"
                           z3="8.55556"
                           zFract="0.3850387"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25266943"
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                           yFract="0.2448981"
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                           yFract="0.25148934"
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" 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.73">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.25696919"
                           y3="6.35193"
                           yFract="0.75259834"
                           z3="10.1241"
                           zFract="0.45563006"/>
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                           xFract="0.50180924"
                           y3="2.11434"
                           yFract="0.25051422"
                           z3="8.4433"
                           zFract="0.3799865"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3441"
                           xFract="0.75167062"
                           y3="4.20547"
                           yFract="0.49827844"
                           z3="8.61156"
                           zFract="0.38755896"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32592"
                           xFract="0.74951659"
                           y3="4.20434"
                           yFract="0.49814455"
                           z3="4.25832"
                           zFract="0.19164356"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0244"
                           xFract="0.002891"
                           y3="-0.00361"
                           yFract="-0.00042773"
                           z3="6.46081"
                           zFract="0.29076553"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13083"
                           xFract="0.25246801"
                           y3="0.09531"
                           yFract="0.01129265"
                           z3="8.50264"
                           zFract="0.38265707"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22413"
                           xFract="0.50048934"
                           y3="6.33031"
                           yFract="0.75003673"
                           z3="4.19317"
                           zFract="0.18871152"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10096"
                           xFract="0.24892891"
                           y3="2.14756"
                           yFract="0.25445024"
                           z3="6.37202"
                           zFract="0.28676958"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00323"
                           xFract="-0.0003827"
                           y3="2.15675"
                           yFract="0.2555391"
                           z3="8.46969"
                           zFract="0.38117417"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32837"
                           xFract="0.74980687"
                           y3="-0.00103"
                           yFract="-0.00012204"
                           z3="8.4918"
                           zFract="0.38216922"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21815"
                           xFract="0.49978081"
                           y3="-0.0189"
                           yFract="-0.00223934"
                           z3="6.40066"
                           zFract="0.28805851"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10175"
                           xFract="0.24902251"
                           y3="-0.0095"
                           yFract="-0.00112559"
                           z3="4.20747"
                           zFract="0.18935509"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25651"
                           xFract="0.50432583"
                           y3="2.12243"
                           yFract="0.25147275"
                           z3="4.21867"
                           zFract="0.18985914"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.03347"
                           xFract="-0.00396564"
                           y3="6.29943"
                           yFract="0.74637796"
                           z3="4.24285"
                           zFract="0.19094734"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00007"
                           xFract="-0.00000829"
                           y3="4.23993"
                           yFract="0.50236137"
                           z3="6.43936"
                           zFract="0.28980018"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31932"
                           xFract="0.7487346"
                           y3="2.14489"
                           yFract="0.25413389"
                           z3="6.41672"
                           zFract="0.28878128"/>
                     <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="2.12407"
                           xFract="0.25166706"
                           y3="4.13048"
                           yFract="0.48939336"
                           z3="8.76389"
                           zFract="0.39441449"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30354"
                           xFract="0.5098981"
                           y3="6.30754"
                           yFract="0.74733886"
                           z3="8.5379"
                           zFract="0.38424392"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37225"
                           xFract="0.75500592"
                           y3="6.3191"
                           yFract="0.74870853"
                           z3="6.33681"
                           zFract="0.28518497"/>
                     <atom elementType="Zn"
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                           x3="4.22196"
                           xFract="0.50023223"
                           y3="4.2223"
                           yFract="0.50027251"
                           z3="6.42955"
                           zFract="0.28935869"/>
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                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="-0.02079"
                           xFract="-0.00246327"
                           y3="2.11778"
                           yFract="0.2509218"
                           z3="4.27733"
                           zFract="0.1924991"/>
                     <atom elementType="Zn"
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                           x3="2.0931"
                           xFract="0.24799763"
                           y3="6.29622"
                           yFract="0.74599763"
                           z3="6.22289"
                           zFract="0.28005806"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33948"
                           xFract="0.75112322"
                           y3="0.00762"
                           yFract="0.00090284"
                           z3="4.27248"
                           zFract="0.19228083"/>
                     <atom elementType="Zn"
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                           x3="-0.07109"
                           xFract="-0.00842299"
                           y3="6.26771"
                           yFract="0.74261967"
                           z3="8.60607"
                           zFract="0.38731188"/>
                     <atom elementType="Zn"
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                           x3="2.10007"
                           xFract="0.24882346"
                           y3="4.20454"
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                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
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                     <bond atomRefs2="a39 a60" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
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                     <bond atomRefs2="a41 a77" 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.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1697"
                           xFract="0.25707346"
                           y3="6.35019"
                           yFract="0.75239218"
                           z3="10.12325"
                           zFract="0.45559181"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23611"
                           xFract="0.50190877"
                           y3="2.1151"
                           yFract="0.25060427"
                           z3="8.44504"
                           zFract="0.38006481"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34464"
                           xFract="0.7517346"
                           y3="4.20468"
                           yFract="0.49818483"
                           z3="8.61297"
                           zFract="0.38762241"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32628"
                           xFract="0.74955924"
                           y3="4.20415"
                           yFract="0.49812204"
                           z3="4.2588"
                           zFract="0.19166517"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02577"
                           xFract="0.00305332"
                           y3="-0.00349"
                           yFract="-0.00041351"
                           z3="6.46205"
                           zFract="0.29082133"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.13064"
                           xFract="0.2524455"
                           y3="0.09611"
                           yFract="0.01138744"
                           z3="8.50288"
                           zFract="0.38266787"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22402"
                           xFract="0.5004763"
                           y3="6.33032"
                           yFract="0.75003791"
                           z3="4.1930"
                           zFract="0.18870387"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1009"
                           xFract="0.2489218"
                           y3="2.14706"
                           yFract="0.254391"
                           z3="6.37251"
                           zFract="0.28679163"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00442"
                           xFract="-0.0005237"
                           y3="2.15746"
                           yFract="0.25562322"
                           z3="8.47101"
                           zFract="0.38123357"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32869"
                           xFract="0.74984479"
                           y3="-0.00033"
                           yFract="-0.0000391"
                           z3="8.49405"
                           zFract="0.38227048"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2183"
                           xFract="0.49979858"
                           y3="-0.01877"
                           yFract="-0.00222393"
                           z3="6.40188"
                           zFract="0.28811341"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1021"
                           xFract="0.24906398"
                           y3="-0.00985"
                           yFract="-0.00116706"
                           z3="4.20815"
                           zFract="0.18938569"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25633"
                           xFract="0.5043045"
                           y3="2.1226"
                           yFract="0.25149289"
                           z3="4.21915"
                           zFract="0.18988074"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03313"
                           xFract="-0.00392536"
                           y3="6.29927"
                           yFract="0.746359"
                           z3="4.24381"
                           zFract="0.19099055"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00041"
                           xFract="0.00004858"
                           y3="4.24104"
                           yFract="0.50249289"
                           z3="6.44084"
                           zFract="0.28986679"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31962"
                           xFract="0.74877014"
                           y3="2.14484"
                           yFract="0.25412796"
                           z3="6.4186"
                           zFract="0.28886589"/>
                     <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="2.12375"
                           xFract="0.25162915"
                           y3="4.12928"
                           yFract="0.48925118"
                           z3="8.76526"
                           zFract="0.39447615"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30357"
                           xFract="0.50990166"
                           y3="6.30734"
                           yFract="0.74731517"
                           z3="8.53926"
                           zFract="0.38430513"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3721"
                           xFract="0.75498815"
                           y3="6.31916"
                           yFract="0.74871564"
                           z3="6.33873"
                           zFract="0.28527138"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22254"
                           xFract="0.50030095"
                           y3="4.2225"
                           yFract="0.50029621"
                           z3="6.43112"
                           zFract="0.28942934"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.02009"
                           xFract="-0.00238033"
                           y3="2.11782"
                           yFract="0.25092654"
                           z3="4.27892"
                           zFract="0.19257066"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09318"
                           xFract="0.24800711"
                           y3="6.29544"
                           yFract="0.74590521"
                           z3="6.22553"
                           zFract="0.28017687"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33888"
                           xFract="0.75105213"
                           y3="0.00642"
                           yFract="0.00076066"
                           z3="4.27319"
                           zFract="0.19231278"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07106"
                           xFract="-0.00841943"
                           y3="6.26778"
                           yFract="0.74262796"
                           z3="8.60897"
                           zFract="0.38744239"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10013"
                           xFract="0.24883057"
                           y3="4.20498"
                           yFract="0.49822038"
                           z3="4.22473"
                           zFract="0.19013186"/>
                     <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="0.01656"
                           xFract="0.00196209"
                           y3="2.0301"
                           yFract="0.24053318"
                           z3="6.4052"
                           zFract="0.28826283"/>
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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="2.10353"
                           xFract="0.24923341"
                           y3="0.02285"
                           yFract="0.00270735"
                           z3="6.41718"
                           zFract="0.28880198"/>
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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="0.00156991"
                           y3="-0.07025"
                           yFract="-0.00832346"
                           z3="4.30033"
                           zFract="0.1935342"/>
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                           xFract="0.00599763"
                           y3="0.03955"
                           yFract="0.00468602"
                           z3="8.5590"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25255332"
                           y3="2.06741"
                           yFract="0.24495379"
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                           yFract="0.25163152"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           y3="2.08005"
                           yFract="0.24645142"
                           z3="6.36439"
                           zFract="0.28642619"/>
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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="0.75054384"
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                           yFract="-0.01657938"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.4981481"
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                           yFract="0.00044668"
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                           xFract="0.4961481"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74945735"
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                           yFract="0.25250474"
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" 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.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.17133"
                           xFract="0.25726659"
                           y3="6.34731"
                           yFract="0.75205095"
                           z3="10.12804"
                           zFract="0.45580738"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23824"
                           xFract="0.50216114"
                           y3="2.11695"
                           yFract="0.25082346"
                           z3="8.44866"
                           zFract="0.38022772"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34563"
                           xFract="0.7518519"
                           y3="4.20263"
                           yFract="0.49794194"
                           z3="8.61518"
                           zFract="0.38772187"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32736"
                           xFract="0.7496872"
                           y3="4.20363"
                           yFract="0.49806043"
                           z3="4.25946"
                           zFract="0.19169487"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02835"
                           xFract="0.003359"
                           y3="-0.00242"
                           yFract="-0.00028673"
                           z3="6.46437"
                           zFract="0.29092574"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1298"
                           xFract="0.25234597"
                           y3="0.09726"
                           yFract="0.0115237"
                           z3="8.50306"
                           zFract="0.38267597"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22362"
                           xFract="0.50042891"
                           y3="6.33071"
                           yFract="0.75008412"
                           z3="4.19253"
                           zFract="0.18868272"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10062"
                           xFract="0.24888863"
                           y3="2.14659"
                           yFract="0.25433531"
                           z3="6.37304"
                           zFract="0.28681548"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00717"
                           xFract="-0.00084953"
                           y3="2.1585"
                           yFract="0.25574645"
                           z3="8.47272"
                           zFract="0.38131053"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32932"
                           xFract="0.74991943"
                           y3="0.0019"
                           yFract="0.00022512"
                           z3="8.49766"
                           zFract="0.38243294"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21867"
                           xFract="0.49984242"
                           y3="-0.01819"
                           yFract="-0.00215521"
                           z3="6.4036"
                           zFract="0.28819082"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10257"
                           xFract="0.24911967"
                           y3="-0.01011"
                           yFract="-0.00119787"
                           z3="4.20923"
                           zFract="0.18943429"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25609"
                           xFract="0.50427607"
                           y3="2.12312"
                           yFract="0.2515545"
                           z3="4.21971"
                           zFract="0.18990594"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03282"
                           xFract="-0.00388863"
                           y3="6.2990"
                           yFract="0.74632701"
                           z3="4.24566"
                           zFract="0.19107381"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00163"
                           xFract="0.00019313"
                           y3="4.24298"
                           yFract="0.50272275"
                           z3="6.44342"
                           zFract="0.2899829"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32041"
                           xFract="0.74886374"
                           y3="2.14481"
                           yFract="0.25412441"
                           z3="6.42294"
                           zFract="0.28906121"/>
                     <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="2.12322"
                           xFract="0.25156635"
                           y3="4.1267"
                           yFract="0.4889455"
                           z3="8.7674"
                           zFract="0.39457246"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30373"
                           xFract="0.50992062"
                           y3="6.30646"
                           yFract="0.7472109"
                           z3="8.54178"
                           zFract="0.38441854"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37183"
                           xFract="0.75495616"
                           y3="6.31919"
                           yFract="0.74871919"
                           z3="6.34216"
                           zFract="0.28542574"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22352"
                           xFract="0.50041706"
                           y3="4.22241"
                           yFract="0.50028555"
                           z3="6.43419"
                           zFract="0.28956751"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01861"
                           xFract="-0.00220498"
                           y3="2.11799"
                           yFract="0.25094668"
                           z3="4.28232"
                           zFract="0.19272367"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09309"
                           xFract="0.24799645"
                           y3="6.29329"
                           yFract="0.74565047"
                           z3="6.23079"
                           zFract="0.28041359"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33771"
                           xFract="0.75091351"
                           y3="0.00386"
                           yFract="0.00045735"
                           z3="4.27465"
                           zFract="0.19237849"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07093"
                           xFract="-0.00840403"
                           y3="6.26722"
                           yFract="0.74256161"
                           z3="8.61401"
                           zFract="0.38766922"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1002"
                           xFract="0.24883886"
                           y3="4.20574"
                           yFract="0.49831043"
                           z3="4.22908"
                           zFract="0.19032763"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01784"
                           xFract="0.00211374"
                           y3="2.02937"
                           yFract="0.24044668"
                           z3="6.40915"
                           zFract="0.28844059"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24916351"
                           y3="0.02366"
                           yFract="0.00280332"
                           z3="6.42101"
                           zFract="0.28897435"/>
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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="0.01327"
                           xFract="0.00157227"
                           y3="-0.06812"
                           yFract="-0.00807109"
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                           zFract="0.19371512"/>
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                           xFract="0.00594076"
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                           yFract="0.00478791"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.78">
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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="0.25755687"
                           y3="6.34301"
                           yFract="0.75154147"
                           z3="10.13524"
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                           y3="2.11974"
                           yFract="0.25115403"
                           z3="8.45409"
                           zFract="0.3804721"/>
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                           x3="6.34713"
                           xFract="0.75202962"
                           y3="4.19955"
                           yFract="0.49757701"
                           z3="8.6185"
                           zFract="0.38787129"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32898"
                           xFract="0.74987915"
                           y3="4.20286"
                           yFract="0.49796919"
                           z3="4.26046"
                           zFract="0.19173987"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.03223"
                           xFract="0.00381872"
                           y3="-0.00082"
                           yFract="-0.00009716"
                           z3="6.46785"
                           zFract="0.29108236"/>
                     <atom elementType="Ni"
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                           x3="2.12854"
                           xFract="0.25219668"
                           y3="0.09899"
                           yFract="0.01172867"
                           z3="8.50334"
                           zFract="0.38268857"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22303"
                           xFract="0.500359"
                           y3="6.33129"
                           yFract="0.75015284"
                           z3="4.19182"
                           zFract="0.18865077"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1002"
                           xFract="0.24883886"
                           y3="2.14587"
                           yFract="0.25425"
                           z3="6.37383"
                           zFract="0.28685104"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0113"
                           xFract="-0.00133886"
                           y3="2.16007"
                           yFract="0.25593246"
                           z3="8.47528"
                           zFract="0.38142574"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33027"
                           xFract="0.75003199"
                           y3="0.00526"
                           yFract="0.00062322"
                           z3="8.50307"
                           zFract="0.38267642"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21923"
                           xFract="0.49990877"
                           y3="-0.01732"
                           yFract="-0.00205213"
                           z3="6.40619"
                           zFract="0.28830738"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10328"
                           xFract="0.24920379"
                           y3="-0.01051"
                           yFract="-0.00124526"
                           z3="4.21086"
                           zFract="0.18950765"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25574"
                           xFract="0.5042346"
                           y3="2.12389"
                           yFract="0.25164573"
                           z3="4.22054"
                           zFract="0.18994329"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="-0.03235"
                           xFract="-0.00383294"
                           y3="6.2986"
                           yFract="0.74627962"
                           z3="4.24844"
                           zFract="0.19119892"/>
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                           id="a24"
                           x3="0.00346"
                           xFract="0.00040995"
                           y3="4.24589"
                           yFract="0.50306754"
                           z3="6.4473"
                           zFract="0.29015752"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.32158"
                           xFract="0.74900237"
                           y3="2.14477"
                           yFract="0.25411967"
                           z3="6.42944"
                           zFract="0.28935374"/>
                     <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="2.12242"
                           xFract="0.25147156"
                           y3="4.12284"
                           yFract="0.48848815"
                           z3="8.7706"
                           zFract="0.39471647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.30397"
                           xFract="0.50994905"
                           y3="6.30513"
                           yFract="0.74705332"
                           z3="8.54556"
                           zFract="0.38458866"/>
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                           x3="6.37142"
                           xFract="0.75490758"
                           y3="6.31923"
                           yFract="0.74872393"
                           z3="6.3473"
                           zFract="0.28565707"/>
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                           xFract="0.5005936"
                           y3="4.22226"
                           yFract="0.50026777"
                           z3="6.4388"
                           zFract="0.28977498"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00194313"
                           y3="2.11826"
                           yFract="0.25097867"
                           z3="4.28743"
                           zFract="0.19295365"/>
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                           xFract="0.24798223"
                           y3="6.29006"
                           yFract="0.74526777"
                           z3="6.23866"
                           zFract="0.28076778"/>
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                           xFract="0.75070498"
                           y3="0.00003"
                           yFract="0.00000355"
                           z3="4.27683"
                           zFract="0.1924766"/>
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                           xFract="-0.00838033"
                           y3="6.26638"
                           yFract="0.74246209"
                           z3="8.62158"
                           zFract="0.3880099"/>
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                           x3="2.1003"
                           xFract="0.24885071"
                           y3="4.20688"
                           yFract="0.4984455"
                           z3="4.2356"
                           zFract="0.19062106"/>
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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="0.01976"
                           xFract="0.00234123"
                           y3="2.02827"
                           yFract="0.24031635"
                           z3="6.41507"
                           zFract="0.28870702"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.24905924"
                           y3="0.02488"
                           yFract="0.00294787"
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                           zFract="0.28923267"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
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                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a53" 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 a71" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.17252"
                           xFract="0.25740758"
                           y3="6.34521"
                           yFract="0.75180213"
                           z3="10.13191"
                           zFract="0.45598155"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23932"
                           xFract="0.5022891"
                           y3="2.1178"
                           yFract="0.25092417"
                           z3="8.45138"
                           zFract="0.38035014"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34647"
                           xFract="0.75195142"
                           y3="4.20167"
                           yFract="0.4978282"
                           z3="8.61693"
                           zFract="0.38780063"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32819"
                           xFract="0.74978555"
                           y3="4.20326"
                           yFract="0.49801659"
                           z3="4.26002"
                           zFract="0.19172007"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02938"
                           xFract="0.00348104"
                           y3="-0.00206"
                           yFract="-0.00024408"
                           z3="6.46629"
                           zFract="0.29101215"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12933"
                           xFract="0.25229028"
                           y3="0.09818"
                           yFract="0.0116327"
                           z3="8.50364"
                           zFract="0.38270207"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22329"
                           xFract="0.50038981"
                           y3="6.33105"
                           yFract="0.75012441"
                           z3="4.1925"
                           zFract="0.18868137"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10063"
                           xFract="0.24888981"
                           y3="2.14659"
                           yFract="0.25433531"
                           z3="6.37403"
                           zFract="0.28686004"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.00872"
                           xFract="-0.00103318"
                           y3="2.15904"
                           yFract="0.25581043"
                           z3="8.47416"
                           zFract="0.38137534"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32961"
                           xFract="0.74995379"
                           y3="0.00334"
                           yFract="0.00039573"
                           z3="8.49994"
                           zFract="0.38253555"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2191"
                           xFract="0.49989336"
                           y3="-0.01763"
                           yFract="-0.00208886"
                           z3="6.40508"
                           zFract="0.28825743"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10264"
                           xFract="0.24912796"
                           y3="-0.01021"
                           yFract="-0.00120972"
                           z3="4.20982"
                           zFract="0.18946085"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25621"
                           xFract="0.50429028"
                           y3="2.12357"
                           yFract="0.25160782"
                           z3="4.22019"
                           zFract="0.18992754"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03276"
                           xFract="-0.00388152"
                           y3="6.29911"
                           yFract="0.74634005"
                           z3="4.24702"
                           zFract="0.19113501"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0024"
                           xFract="0.00028436"
                           y3="4.24421"
                           yFract="0.50286848"
                           z3="6.44531"
                           zFract="0.29006796"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32091"
                           xFract="0.74892299"
                           y3="2.14472"
                           yFract="0.25411374"
                           z3="6.42583"
                           zFract="0.28919127"/>
                     <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="2.12278"
                           xFract="0.25151422"
                           y3="4.12505"
                           yFract="0.48875"
                           z3="8.76914"
                           zFract="0.39465077"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30406"
                           xFract="0.50995972"
                           y3="6.30601"
                           yFract="0.74715758"
                           z3="8.54386"
                           zFract="0.38451215"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37172"
                           xFract="0.75494313"
                           y3="6.31934"
                           yFract="0.74873697"
                           z3="6.34465"
                           zFract="0.2855378"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22436"
                           xFract="0.50051659"
                           y3="4.22209"
                           yFract="0.50024763"
                           z3="6.43612"
                           zFract="0.28965437"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01798"
                           xFract="-0.00213033"
                           y3="2.11811"
                           yFract="0.2509609"
                           z3="4.28474"
                           zFract="0.19283258"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0933"
                           xFract="0.24802133"
                           y3="6.29192"
                           yFract="0.74548815"
                           z3="6.23409"
                           zFract="0.28056211"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33711"
                           xFract="0.75084242"
                           y3="0.00238"
                           yFract="0.00028199"
                           z3="4.27584"
                           zFract="0.19243204"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.07108"
                           xFract="-0.0084218"
                           y3="6.26633"
                           yFract="0.74245616"
                           z3="8.61784"
                           zFract="0.38784158"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10029"
                           xFract="0.24884953"
                           y3="4.20631"
                           yFract="0.49837796"
                           z3="4.23179"
                           zFract="0.19044959"/>
                     <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="0.01863"
                           xFract="0.00220735"
                           y3="2.02933"
                           yFract="0.24044194"
                           z3="6.41201"
                           zFract="0.28856931"/>
                     <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="2.10295"
                           xFract="0.24916469"
                           y3="0.02407"
                           yFract="0.0028519"
                           z3="6.42368"
                           zFract="0.28909451"/>
                     <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="0.01333"
                           xFract="0.00157938"
                           y3="-0.06685"
                           yFract="-0.00792062"
                           z3="4.30714"
                           zFract="0.19384068"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04988"
                           xFract="0.00590995"
                           y3="0.0411"
                           yFract="0.00486967"
                           z3="8.56598"
                           zFract="0.38550765"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25255095"
                           y3="2.0684"
                           yFract="0.24507109"
                           z3="4.23962"
                           zFract="0.19080198"/>
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                           xFract="0.25161256"
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                           yFract="0.25182583"
                           z3="8.49659"
                           zFract="0.38238479"/>
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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="0.49576066"
                           y3="2.0792"
                           yFract="0.24635071"
                           z3="6.37119"
                           zFract="0.28673222"/>
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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="0.75051896"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49800237"
                           y3="0.00404"
                           yFract="0.00047867"
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                           xFract="0.49620972"
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                           yFract="0.00084716"
                           z3="8.52263"
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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="6.32533"
                           xFract="0.74944668"
                           y3="2.13182"
                           yFract="0.25258531"
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                           x3="6.32504"
                           xFract="0.74941232"
                           y3="2.13992"
                           yFract="0.25354502"
                           z3="8.55307"
                           zFract="0.38492664"/>
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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="0.11655"
                           xFract="0.01380924"
                           y3="6.42806"
                           yFract="0.76161848"
                           z3="6.58515"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.05678"
                           xFract="0.24369431"
                           y3="4.21105"
                           yFract="0.49893957"
                           z3="6.31151"
                           zFract="0.28404635"/>
                     <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="-0.04018"
                           xFract="-0.00476066"
                           y3="4.25727"
                           yFract="0.50441588"
                           z3="4.18953"
                           zFract="0.1885477"/>
                     <atom elementType="O"
                           id="a68"
                           x3="0.00808"
                           xFract="0.00095735"
                           y3="4.1932"
                           yFract="0.49682464"
                           z3="8.75635"
                           zFract="0.39407516"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.20121"
                           xFract="0.26080687"
                           y3="6.35659"
                           yFract="0.75315047"
                           z3="4.16744"
                           zFract="0.18755356"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.15793"
                           xFract="0.25567891"
                           y3="6.25328"
                           yFract="0.74090995"
                           z3="9.15734"
                           zFract="0.41212151"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a73"
                           x3="4.12053"
                           xFract="0.48821445"
                           y3="6.34534"
                           yFract="0.75181754"
                           z3="6.43587"
                           zFract="0.28964311"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a75"
                           x3="6.38578"
                           xFract="0.756609"
                           y3="4.35997"
                           yFract="0.51658412"
                           z3="6.44863"
                           zFract="0.29021737"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.25199"
                           xFract="0.50379028"
                           y3="4.23307"
                           yFract="0.50154858"
                           z3="4.27416"
                           zFract="0.19235644"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.23909"
                           xFract="0.50226185"
                           y3="4.19882"
                           yFract="0.49749052"
                           z3="8.56854"
                           zFract="0.38562286"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.22665"
                           xFract="0.73775474"
                           y3="6.31002"
                           yFract="0.7476327"
                           z3="4.19227"
                           zFract="0.18867102"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.32358"
                           xFract="0.74923934"
                           y3="6.31508"
                           yFract="0.74823223"
                           z3="8.78233"
                           zFract="0.39524437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a71" order="S"/>
                     <bond atomRefs2="a2 a78" order="S"/>
                     <bond atomRefs2="a2 a53" order="S"/>
                     <bond atomRefs2="a2 a58" order="S"/>
                     <bond atomRefs2="a2 a61" order="S"/>
                     <bond atomRefs2="a2 a51" order="S"/>
                     <bond atomRefs2="a3 a78" order="S"/>
                     <bond atomRefs2="a3 a81" order="S"/>
                     <bond atomRefs2="a3 a61" order="S"/>
                     <bond atomRefs2="a4 a79" order="S"/>
                     <bond atomRefs2="a4 a74" order="S"/>
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                     <bond atomRefs2="a4 a59" order="S"/>
                     <bond atomRefs2="a5 a77" order="S"/>
                     <bond atomRefs2="a5 a80" order="S"/>
                     <bond atomRefs2="a5 a74" order="S"/>
                     <bond atomRefs2="a5 a60" order="S"/>
                     <bond atomRefs2="a6 a42" order="S"/>
                     <bond atomRefs2="a6 a46" order="S"/>
                     <bond atomRefs2="a6 a44" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a45" order="S"/>
                     <bond atomRefs2="a8 a48" order="S"/>
                     <bond atomRefs2="a8 a51" order="S"/>
                     <bond atomRefs2="a8 a45" order="S"/>
                     <bond atomRefs2="a8 a58" order="S"/>
                     <bond atomRefs2="a9 a42" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a49" order="S"/>
                     <bond atomRefs2="a9 a66" order="S"/>
                     <bond atomRefs2="a10 a70" order="S"/>
                     <bond atomRefs2="a10 a77" order="S"/>
                     <bond atomRefs2="a10 a80" order="S"/>
                     <bond atomRefs2="a10 a72" order="S"/>
                     <bond atomRefs2="a11 a69" order="S"/>
                     <bond atomRefs2="a11 a64" order="S"/>
                     <bond atomRefs2="a11 a66" order="S"/>
                     <bond atomRefs2="a11 a49" order="S"/>
                     <bond atomRefs2="a11 a76" order="S"/>
                     <bond atomRefs2="a12 a49" order="S"/>
                     <bond atomRefs2="a12 a50" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a64" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a52" order="S"/>
                     <bond atomRefs2="a13 a51" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a43" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a65" order="S"/>
                     <bond atomRefs2="a13 a53" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a14 a48" order="S"/>
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                     <bond atomRefs2="a14 a51" order="S"/>
                     <bond atomRefs2="a14 a68" order="S"/>
                     <bond atomRefs2="a15 a55" order="S"/>
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                     <bond atomRefs2="a15 a58" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a57" order="S"/>
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                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a45" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a79" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a18 a50" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a18 a45" order="S"/>
                     <bond atomRefs2="a18 a47" order="S"/>
                     <bond atomRefs2="a18 a57" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a53" 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 a71" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a54" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a77" 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 0.006 0.006 0.013 0.003 0.003 0.002 0.007 0.007 0.001 0.016 0.000 0.000 0.002 0.004 0.001 0.001 0.001 0.003 0.002 0.000 0.001 0.004 0.003 0.003 -0.001 0.004 0.015 -0.003 0.007 0.003 0.010 -0.002 -0.002 0.007 0.008 -0.001 -0.001 0.005 -0.001 0.009 0.009 0.004 0.002 0.010 0.007 0.006 0.007 0.005 0.001 0.007 0.000 0.008 0.004 0.005 -0.005 0.003 0.007 0.008 0.006 0.009 0.001 0.002 0.005 -0.001 0.009 0.001 0.002 -0.002 0.002 0.001 0.001 0.003 0.009 0.005 0.003 0.007 0.007 0.001 0.007 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.009 0.006 0.016 0.007 -0.001 -0.000 0.012 0.007 -0.000 0.012 0.001 0.001 0.002 0.004 0.001 0.002 0.002 0.004 0.000 0.000 -0.002 0.004 0.002 0.002 -0.002 0.006 0.007 -0.003 0.006 0.001 0.009 -0.000 -0.005 0.004 0.003 -0.000 -0.000 0.005 0.001 0.011 0.128 0.026 0.001 0.156 0.085 0.019 0.103 0.026 0.018 0.074 -0.039 0.122 0.052 0.064 -0.166 0.025 0.086 0.102 0.159 0.130 -0.015 -0.008 0.025 -0.023 0.050 -0.081 -0.029 -0.072 -0.003 0.000 -0.020 0.032 0.106 0.085 -0.074 0.050 0.031 -0.032 0.038 0.035</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.485 1.134 1.316 1.472 1.018 1.236 1.340 1.428 1.160 1.266 0.001 0.000 0.001 0.001 0.000 0.001 0.001 0.002 -0.000 0.000 -0.494 -0.344 -0.358 -0.433 0.429 -0.448 -0.299 0.565 -0.343 -0.427 0.006 0.002 -0.009 -0.006 -0.006 0.001 0.001 0.006 0.001 0.014 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">0.000 1.500 1.146 1.345 1.482 1.021 1.238 1.360 1.442 1.161 1.294 0.002 0.002 0.005 0.008 0.002 0.003 0.003 0.008 0.002 0.000 -0.495 -0.337 -0.352 -0.428 0.426 -0.438 -0.276 0.559 -0.330 -0.423 0.025 -0.001 -0.016 0.004 0.006 -0.001 -0.001 0.017 0.002 0.034 0.137 0.030 0.003 0.166 0.091 0.025 0.110 0.031 0.019 0.081 -0.039 0.130 0.056 0.069 -0.171 0.028 0.093 0.111 0.165 0.139 -0.013 -0.006 0.029 -0.024 0.059 -0.080 -0.027 -0.073 -0.001 0.002 -0.018 0.035 0.115 0.091 -0.071 0.057 0.038 -0.031 0.045 0.038</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.317</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.403</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.718</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.438</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.17860523</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.16783382</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.17321953</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6358</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4538915E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="2.17252"
                        xFract="0.25740758"
                        y3="6.34521"
                        yFract="0.75180213"
                        z3="10.13191"
                        zFract="0.45598155"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.23932"
                        xFract="0.5022891"
                        y3="2.1178"
                        yFract="0.25092417"
                        z3="8.45138"
                        zFract="0.38035014"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.34647"
                        xFract="0.75195142"
                        y3="4.20167"
                        yFract="0.4978282"
                        z3="8.61693"
                        zFract="0.38780063"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.32819"
                        xFract="0.74978555"
                        y3="4.20326"
                        yFract="0.49801659"
                        z3="4.26002"
                        zFract="0.19172007"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.02938"
                        xFract="0.00348104"
                        y3="-0.00206"
                        yFract="-0.00024408"
                        z3="6.46629"
                        zFract="0.29101215"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.12933"
                        xFract="0.25229028"
                        y3="0.09818"
                        yFract="0.0116327"
                        z3="8.50364"
                        zFract="0.38270207"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.22329"
                        xFract="0.50038981"
                        y3="6.33105"
                        yFract="0.75012441"
                        z3="4.1925"
                        zFract="0.18868137"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.10063"
                        xFract="0.24888981"
                        y3="2.14659"
                        yFract="0.25433531"
                        z3="6.37403"
                        zFract="0.28686004"/>
                  <atom elementType="Mg"
                        id="a14"
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                  <bond atomRefs2="a28 a71" order="S"/>
                  <bond atomRefs2="a28 a68" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a78" order="S"/>
                  <bond atomRefs2="a29 a59" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a74" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a62" order="S"/>
                  <bond atomRefs2="a31 a64" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a66" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a32 a78" order="S"/>
                  <bond atomRefs2="a32 a81" order="S"/>
                  <bond atomRefs2="a32 a73" order="S"/>
                  <bond atomRefs2="a32 a71" order="S"/>
                  <bond atomRefs2="a33 a75" order="S"/>
                  <bond atomRefs2="a33 a73" order="S"/>
                  <bond atomRefs2="a33 a80" order="S"/>
                  <bond atomRefs2="a34 a78" order="S"/>
                  <bond atomRefs2="a34 a77" order="S"/>
                  <bond atomRefs2="a34 a73" order="S"/>
                  <bond atomRefs2="a34 a75" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a65" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a35 a76" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a38 a70" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a38 a65" order="S"/>
                  <bond atomRefs2="a38 a73" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a54" order="S"/>
                  <bond atomRefs2="a39 a60" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a63" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a41 a70" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a41 a64" order="S"/>
                  <bond atomRefs2="a41 a67" order="S"/>
                  <bond atomRefs2="a41 a50" order="S"/>
                  <bond atomRefs2="a41 a77" order="S"/>
               </bondArray>
               <formula concise="HCu10Mg10Ni10O40Zn10">
                  <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
