<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
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                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a5"
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                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.28485998"/>
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                        zFract="0.37981999"/>
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                        xFract="0.0000"
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                        yFract="0.7500"
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                        zFract="0.37981999"/>
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                        id="a8"
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                        xFract="0.2500"
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                        yFract="0.5000"
                        z3="4.2198002"
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                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.18991"/>
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                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
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                        id="a14"
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                        xFract="0.5000"
                        y3="0.0000"
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                        y3="4.2200"
                        yFract="0.5000"
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                        yFract="0.5000"
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                        id="a20"
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
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                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.7500"
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                        xFract="0.2500"
                        y3="2.1100"
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                        y3="2.1100"
                        yFract="0.2500"
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                        xFract="0.2500"
                        y3="6.3300"
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                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:ispin">
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                         dictRef="v:pseudopotential"
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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.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>
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                           x3="2.10134"
                           xFract="0.24897393"
                           y3="6.34313"
                           yFract="0.75155569"
                           z3="9.45233"
                           zFract="0.42539739"/>
                     <atom elementType="Ni"
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                           x3="4.21187"
                           xFract="0.49903673"
                           y3="6.3311"
                           yFract="0.75013033"
                           z3="4.21637"
                           zFract="0.18975563"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3285"
                           xFract="0.74982227"
                           y3="0.00308"
                           yFract="0.00036493"
                           z3="4.22017"
                           zFract="0.18992664"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33475"
                           xFract="0.7505628"
                           y3="2.10363"
                           yFract="0.24924526"
                           z3="6.33676"
                           zFract="0.28518272"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09818"
                           xFract="0.24859953"
                           y3="0.06927"
                           yFract="0.00820735"
                           z3="8.42352"
                           zFract="0.37909631"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.06123"
                           xFract="-0.00725474"
                           y3="6.34184"
                           yFract="0.75140284"
                           z3="8.4315"
                           zFract="0.37945545"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11056"
                           xFract="0.25006635"
                           y3="4.22148"
                           yFract="0.50017536"
                           z3="4.21938"
                           zFract="0.18989109"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32864"
                           xFract="0.74983886"
                           y3="4.21703"
                           yFract="0.4996481"
                           z3="4.21054"
                           zFract="0.18949325"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00259"
                           xFract="0.00030687"
                           y3="2.1046"
                           yFract="0.24936019"
                           z3="4.22207"
                           zFract="0.19001215"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09461"
                           xFract="0.24817654"
                           y3="4.15151"
                           yFract="0.49188507"
                           z3="8.39322"
                           zFract="0.37773267"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3447"
                           xFract="0.75174171"
                           y3="4.21411"
                           yFract="0.49930213"
                           z3="8.4290"
                           zFract="0.37934293"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00741"
                           xFract="0.00087796"
                           y3="4.21152"
                           yFract="0.49899526"
                           z3="6.3305"
                           zFract="0.28490099"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3303"
                           xFract="0.75003555"
                           y3="6.3448"
                           yFract="0.75175355"
                           z3="6.32342"
                           zFract="0.28458236"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00062"
                           xFract="0.00007346"
                           y3="2.1030"
                           yFract="0.24917062"
                           z3="8.47573"
                           zFract="0.38144599"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33876"
                           xFract="0.75103791"
                           y3="0.00298"
                           yFract="0.00035308"
                           z3="8.47491"
                           zFract="0.38140909"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11076"
                           xFract="0.25009005"
                           y3="-0.00038"
                           yFract="-0.00004502"
                           z3="4.22199"
                           zFract="0.19000855"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10423"
                           xFract="0.24931635"
                           y3="2.10735"
                           yFract="0.24968602"
                           z3="6.32982"
                           zFract="0.28487039"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10737"
                           xFract="0.24968839"
                           y3="6.33267"
                           yFract="0.75031635"
                           z3="6.28167"
                           zFract="0.28270342"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21726"
                           xFract="0.49967536"
                           y3="2.10775"
                           yFract="0.24973341"
                           z3="4.2168"
                           zFract="0.18977498"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.29362"
                           xFract="0.50872275"
                           y3="6.34737"
                           yFract="0.75205806"
                           z3="8.41981"
                           zFract="0.37892934"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00009"
                           xFract="-0.00001066"
                           y3="0.00947"
                           yFract="0.00112204"
                           z3="6.3443"
                           zFract="0.28552205"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22011"
                           xFract="0.50001303"
                           y3="0.00557"
                           yFract="0.00065995"
                           z3="6.3276"
                           zFract="0.28477048"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21534"
                           xFract="0.49944787"
                           y3="4.21439"
                           yFract="0.49933531"
                           z3="6.31574"
                           zFract="0.28423672"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21994"
                           xFract="0.49999289"
                           y3="2.0941"
                           yFract="0.24811611"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00804"
                           xFract="0.00095261"
                           y3="6.33302"
                           yFract="0.75035782"
                           z3="4.20935"
                           zFract="0.18943969"/>
                     <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="-0.01601"
                           xFract="-0.00189692"
                           y3="2.12915"
                           yFract="0.25226896"
                           z3="6.2724"
                           zFract="0.28228623"/>
                     <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="2.11141"
                           xFract="0.25016706"
                           y3="-0.0105"
                           yFract="-0.00124408"
                           z3="6.33078"
                           zFract="0.28491359"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.0220"
                           xFract="-0.00260664"
                           y3="0.01337"
                           yFract="0.00158412"
                           z3="4.21156"
                           zFract="0.18953915"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03025"
                           xFract="0.00358412"
                           y3="-0.02401"
                           yFract="-0.00284479"
                           z3="8.45039"
                           zFract="0.38030558"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09063"
                           xFract="0.24770498"
                           y3="2.12829"
                           yFract="0.25216706"
                           z3="4.22294"
                           zFract="0.19005131"/>
                     <atom elementType="O"
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                           x3="2.1133"
                           xFract="0.250391"
                           y3="2.10417"
                           yFract="0.24930924"
                           z3="8.46472"
                           zFract="0.3809505"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
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                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" 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 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a63" 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.5">
                  <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="2.09704"
                           xFract="0.24846445"
                           y3="6.35334"
                           yFract="0.7527654"
                           z3="9.52774"
                           zFract="0.42879118"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20923"
                           xFract="0.49872393"
                           y3="6.33247"
                           yFract="0.75029265"
                           z3="4.21386"
                           zFract="0.18964266"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32796"
                           xFract="0.74975829"
                           y3="0.00542"
                           yFract="0.00064218"
                           z3="4.21813"
                           zFract="0.18983483"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33891"
                           xFract="0.75105569"
                           y3="2.10097"
                           yFract="0.24893009"
                           z3="6.33957"
                           zFract="0.28530918"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.0916"
                           xFract="0.24781991"
                           y3="0.10456"
                           yFract="0.01238863"
                           z3="8.41388"
                           zFract="0.37866247"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.09215"
                           xFract="-0.01091825"
                           y3="6.34755"
                           yFract="0.75207938"
                           z3="8.42198"
                           zFract="0.379027"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10983"
                           xFract="0.24997986"
                           y3="4.22126"
                           yFract="0.50014929"
                           z3="4.21838"
                           zFract="0.18984608"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32863"
                           xFract="0.74983768"
                           y3="4.21503"
                           yFract="0.49941114"
                           z3="4.20648"
                           zFract="0.18931053"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00389"
                           xFract="0.0004609"
                           y3="2.10112"
                           yFract="0.24894787"
                           z3="4.22075"
                           zFract="0.18995275"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08766"
                           xFract="0.24735308"
                           y3="4.11785"
                           yFract="0.48789692"
                           z3="8.36868"
                           zFract="0.37662826"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35202"
                           xFract="0.752609"
                           y3="4.20878"
                           yFract="0.49867062"
                           z3="8.42269"
                           zFract="0.37905896"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01016"
                           xFract="0.00120379"
                           y3="4.20578"
                           yFract="0.49831517"
                           z3="6.33041"
                           zFract="0.28489694"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33006"
                           xFract="0.75000711"
                           y3="6.35256"
                           yFract="0.75267299"
                           z3="6.31665"
                           zFract="0.28427768"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00037"
                           xFract="-0.00004384"
                           y3="2.09939"
                           yFract="0.24874289"
                           z3="8.49679"
                           zFract="0.38239379"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34398"
                           xFract="0.7516564"
                           y3="0.00644"
                           yFract="0.00076303"
                           z3="8.49604"
                           zFract="0.38236004"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11087"
                           xFract="0.25010308"
                           y3="0.00055"
                           yFract="0.00006517"
                           z3="4.22245"
                           zFract="0.19002925"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09976"
                           xFract="0.24878673"
                           y3="2.10555"
                           yFract="0.24947275"
                           z3="6.32868"
                           zFract="0.28481908"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10593"
                           xFract="0.24951777"
                           y3="6.33471"
                           yFract="0.75055806"
                           z3="6.25747"
                           zFract="0.28161431"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21631"
                           xFract="0.4995628"
                           y3="2.10499"
                           yFract="0.2494064"
                           z3="4.2147"
                           zFract="0.18968047"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.32897"
                           xFract="0.51291114"
                           y3="6.35541"
                           yFract="0.75301066"
                           z3="8.40975"
                           zFract="0.3784766"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00128"
                           xFract="-0.00015166"
                           y3="0.01627"
                           yFract="0.00192773"
                           z3="6.35188"
                           zFract="0.28586319"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22101"
                           xFract="0.50011967"
                           y3="0.00858"
                           yFract="0.00101659"
                           z3="6.32612"
                           zFract="0.28470387"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21376"
                           xFract="0.49926066"
                           y3="4.21161"
                           yFract="0.49900592"
                           z3="6.31058"
                           zFract="0.2840045"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22182"
                           xFract="0.50021564"
                           y3="2.08636"
                           yFract="0.24719905"
                           z3="8.44107"
                           zFract="0.37988614"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01131"
                           xFract="0.00134005"
                           y3="6.33541"
                           yFract="0.750641"
                           z3="4.20317"
                           zFract="0.18916157"/>
                     <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="-0.02533"
                           xFract="-0.00300118"
                           y3="2.13873"
                           yFract="0.25340403"
                           z3="6.24432"
                           zFract="0.2810225"/>
                     <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="2.11209"
                           xFract="0.25024763"
                           y3="-0.01806"
                           yFract="-0.00213981"
                           z3="6.33115"
                           zFract="0.28493024"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00433412"
                           y3="0.01821"
                           yFract="0.00215758"
                           z3="4.20773"
                           zFract="0.18936679"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00542299"
                           y3="-0.03683"
                           yFract="-0.00436374"
                           z3="8.45712"
                           zFract="0.38060846"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24656991"
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                           yFract="0.25355806"
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                           yFract="0.24878436"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.25043009"
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                           zFract="0.28488929"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.74957938"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.7538436"
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                           yFract="0.24950592"
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                           xFract="0.74934123"
                           y3="2.12396"
                           yFract="0.25165403"
                           z3="8.43882"
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                           xFract="0.0000"
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                           xFract="-0.00213033"
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                           yFract="0.74603436"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="2.0841"
                           xFract="0.24693128"
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                           yFract="0.50218009"
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                           x3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a63" 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.7">
                  <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="2.09418"
                           xFract="0.24812559"
                           y3="6.36007"
                           yFract="0.7535628"
                           z3="9.56433"
                           zFract="0.43043789"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20975"
                           xFract="0.49878555"
                           y3="6.33408"
                           yFract="0.75048341"
                           z3="4.21087"
                           zFract="0.1895081"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32789"
                           xFract="0.74975"
                           y3="0.0077"
                           yFract="0.00091232"
                           z3="4.21255"
                           zFract="0.18958371"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34365"
                           xFract="0.7516173"
                           y3="2.1004"
                           yFract="0.24886256"
                           z3="6.34001"
                           zFract="0.28532898"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.08732"
                           xFract="0.2473128"
                           y3="0.12282"
                           yFract="0.01455213"
                           z3="8.40696"
                           zFract="0.37835104"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.10632"
                           xFract="-0.01259716"
                           y3="6.34975"
                           yFract="0.75234005"
                           z3="8.41204"
                           zFract="0.37857966"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10813"
                           xFract="0.24977844"
                           y3="4.21981"
                           yFract="0.49997749"
                           z3="4.21647"
                           zFract="0.18976013"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32949"
                           xFract="0.74993957"
                           y3="4.21312"
                           yFract="0.49918483"
                           z3="4.20506"
                           zFract="0.18924662"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00451"
                           xFract="0.00053436"
                           y3="2.0984"
                           yFract="0.24862559"
                           z3="4.21587"
                           zFract="0.18973312"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08477"
                           xFract="0.24701066"
                           y3="4.10106"
                           yFract="0.48590758"
                           z3="8.35434"
                           zFract="0.3759829"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35634"
                           xFract="0.75312085"
                           y3="4.20264"
                           yFract="0.49794313"
                           z3="8.41785"
                           zFract="0.37884113"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01033"
                           xFract="0.00122393"
                           y3="4.20114"
                           yFract="0.4977654"
                           z3="6.32967"
                           zFract="0.28486364"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32991"
                           xFract="0.74998934"
                           y3="6.35741"
                           yFract="0.75324763"
                           z3="6.30781"
                           zFract="0.28387984"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00287"
                           xFract="-0.00034005"
                           y3="2.09714"
                           yFract="0.2484763"
                           z3="8.51379"
                           zFract="0.38315887"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34824"
                           xFract="0.75216114"
                           y3="0.01108"
                           yFract="0.0013128"
                           z3="8.51344"
                           zFract="0.38314311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11077"
                           xFract="0.25009123"
                           y3="0.00249"
                           yFract="0.00029502"
                           z3="4.22163"
                           zFract="0.18999235"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09503"
                           xFract="0.2482263"
                           y3="2.10388"
                           yFract="0.24927488"
                           z3="6.32601"
                           zFract="0.28469892"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10458"
                           xFract="0.24935782"
                           y3="6.33651"
                           yFract="0.75077133"
                           z3="6.24234"
                           zFract="0.28093339"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21611"
                           xFract="0.4995391"
                           y3="2.1016"
                           yFract="0.24900474"
                           z3="4.21244"
                           zFract="0.18957876"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.34653"
                           xFract="0.51499171"
                           y3="6.35882"
                           yFract="0.75341469"
                           z3="8.40447"
                           zFract="0.37823897"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.0035"
                           xFract="-0.00041469"
                           y3="0.0229"
                           yFract="0.00271327"
                           z3="6.35713"
                           zFract="0.28609946"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22244"
                           xFract="0.5002891"
                           y3="0.01058"
                           yFract="0.00125355"
                           z3="6.32513"
                           zFract="0.28465932"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21371"
                           xFract="0.49925474"
                           y3="4.21015"
                           yFract="0.49883294"
                           z3="6.31014"
                           zFract="0.2839847"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22573"
                           xFract="0.50067891"
                           y3="2.08208"
                           yFract="0.24669194"
                           z3="8.44396"
                           zFract="0.3800162"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01243"
                           xFract="0.00147275"
                           y3="6.33768"
                           yFract="0.75090995"
                           z3="4.19889"
                           zFract="0.18896895"/>
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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="-0.03253"
                           xFract="-0.00385427"
                           y3="2.14377"
                           yFract="0.25400118"
                           z3="6.22947"
                           zFract="0.28035419"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25027488"
                           y3="-0.02534"
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                           z3="6.33028"
                           zFract="0.28489109"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.005859"
                           y3="0.01846"
                           yFract="0.0021872"
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                           zFract="0.18927228"/>
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                           xFract="0.00654739"
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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.8">
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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="0.24776777"
                           y3="6.36706"
                           yFract="0.754391"
                           z3="9.59426"
                           zFract="0.43178488"/>
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                           xFract="0.49898815"
                           y3="6.33611"
                           yFract="0.75072393"
                           z3="4.20705"
                           zFract="0.18933618"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32797"
                           xFract="0.74975948"
                           y3="0.01046"
                           yFract="0.00123934"
                           z3="4.20452"
                           zFract="0.18922232"/>
                     <atom elementType="Ni"
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                           x3="6.34964"
                           xFract="0.75232701"
                           y3="2.10039"
                           yFract="0.24886137"
                           z3="6.33975"
                           zFract="0.28531728"/>
                     <atom elementType="Ni"
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                           x3="2.08286"
                           xFract="0.24678436"
                           y3="0.13938"
                           yFract="0.01651422"
                           z3="8.39942"
                           zFract="0.3780117"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.11795"
                           xFract="-0.01397512"
                           y3="6.35124"
                           yFract="0.75251659"
                           z3="8.39978"
                           zFract="0.3780279"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10573"
                           xFract="0.24949408"
                           y3="4.21762"
                           yFract="0.49971801"
                           z3="4.21383"
                           zFract="0.18964131"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33085"
                           xFract="0.75010071"
                           y3="4.21081"
                           yFract="0.49891114"
                           z3="4.20421"
                           zFract="0.18920837"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00503"
                           xFract="0.00059597"
                           y3="2.09532"
                           yFract="0.24826066"
                           z3="4.20868"
                           zFract="0.18940954"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.0826"
                           xFract="0.24675355"
                           y3="4.08623"
                           yFract="0.48415047"
                           z3="8.34025"
                           zFract="0.37534878"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36062"
                           xFract="0.75362796"
                           y3="4.19486"
                           yFract="0.49702133"
                           z3="8.41243"
                           zFract="0.37859721"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00967"
                           xFract="0.00114573"
                           y3="4.19583"
                           yFract="0.49713626"
                           z3="6.32854"
                           zFract="0.28481278"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32977"
                           xFract="0.74997275"
                           y3="6.36236"
                           yFract="0.75383412"
                           z3="6.2963"
                           zFract="0.28336184"/>
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                           id="a22"
                           x3="-0.00643"
                           xFract="-0.00076185"
                           y3="2.09483"
                           yFract="0.24820261"
                           z3="8.53323"
                           zFract="0.38403375"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.35312"
                           xFract="0.75273934"
                           y3="0.01716"
                           yFract="0.00203318"
                           z3="8.53348"
                           zFract="0.384045"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11058"
                           xFract="0.25006872"
                           y3="0.00521"
                           yFract="0.0006173"
                           z3="4.22019"
                           zFract="0.18992754"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08916"
                           xFract="0.24753081"
                           y3="2.10188"
                           yFract="0.24903791"
                           z3="6.32221"
                           zFract="0.2845279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10296"
                           xFract="0.24916588"
                           y3="6.33863"
                           yFract="0.75102251"
                           z3="6.22686"
                           zFract="0.28023672"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21612"
                           xFract="0.49954028"
                           y3="2.09725"
                           yFract="0.24848934"
                           z3="4.20962"
                           zFract="0.18945185"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.36202"
                           xFract="0.51682701"
                           y3="6.36142"
                           yFract="0.75372275"
                           z3="8.39962"
                           zFract="0.3780207"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00655"
                           xFract="-0.00077607"
                           y3="0.03096"
                           yFract="0.00366825"
                           z3="6.36277"
                           zFract="0.28635329"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22436"
                           xFract="0.50051659"
                           y3="0.01267"
                           yFract="0.00150118"
                           z3="6.32411"
                           zFract="0.28461341"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21417"
                           xFract="0.49930924"
                           y3="4.2088"
                           yFract="0.49867299"
                           z3="6.31119"
                           zFract="0.28403195"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23119"
                           xFract="0.50132583"
                           y3="2.0780"
                           yFract="0.24620853"
                           z3="8.44798"
                           zFract="0.38019712"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01308"
                           xFract="0.00154976"
                           y3="6.34041"
                           yFract="0.75123341"
                           z3="4.1943"
                           zFract="0.18876238"/>
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                           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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                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a53" 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.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>
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                           id="a1"
                           x3="2.08931"
                           xFract="0.24754858"
                           y3="6.37153"
                           yFract="0.75492062"
                           z3="9.61433"
                           zFract="0.43268812"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21494"
                           xFract="0.49940047"
                           y3="6.33682"
                           yFract="0.75080806"
                           z3="4.20258"
                           zFract="0.18913501"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32803"
                           xFract="0.74976659"
                           y3="0.01237"
                           yFract="0.00146564"
                           z3="4.19403"
                           zFract="0.18875023"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3537"
                           xFract="0.75280806"
                           y3="2.10155"
                           yFract="0.24899882"
                           z3="6.33702"
                           zFract="0.28519442"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.0817"
                           xFract="0.24664692"
                           y3="0.13301"
                           yFract="0.01575948"
                           z3="8.39726"
                           zFract="0.37791449"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.10667"
                           xFract="-0.01263863"
                           y3="6.34806"
                           yFract="0.75213981"
                           z3="8.3954"
                           zFract="0.37783078"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10397"
                           xFract="0.24928555"
                           y3="4.21587"
                           yFract="0.49951066"
                           z3="4.21019"
                           zFract="0.1894775"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33193"
                           xFract="0.75022867"
                           y3="4.20893"
                           yFract="0.49868839"
                           z3="4.20546"
                           zFract="0.18926463"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00456"
                           xFract="0.00054028"
                           y3="2.09397"
                           yFract="0.24810071"
                           z3="4.1996"
                           zFract="0.1890009"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08403"
                           xFract="0.24692299"
                           y3="4.09192"
                           yFract="0.48482464"
                           z3="8.34117"
                           zFract="0.37539019"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36157"
                           xFract="0.75374052"
                           y3="4.18983"
                           yFract="0.49642536"
                           z3="8.41026"
                           zFract="0.37849955"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00701"
                           xFract="0.00083057"
                           y3="4.19384"
                           yFract="0.49690047"
                           z3="6.3271"
                           zFract="0.28474797"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3303"
                           xFract="0.75003555"
                           y3="6.36386"
                           yFract="0.75401185"
                           z3="6.2868"
                           zFract="0.28293429"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00976"
                           xFract="-0.0011564"
                           y3="2.0942"
                           yFract="0.24812796"
                           z3="8.54695"
                           zFract="0.38465122"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.35627"
                           xFract="0.75311256"
                           y3="0.02173"
                           yFract="0.00257464"
                           z3="8.54714"
                           zFract="0.38465977"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11063"
                           xFract="0.25007464"
                           y3="0.00758"
                           yFract="0.0008981"
                           z3="4.21748"
                           zFract="0.18980558"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08465"
                           xFract="0.24699645"
                           y3="2.10015"
                           yFract="0.24883294"
                           z3="6.31866"
                           zFract="0.28436814"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10102"
                           xFract="0.24893602"
                           y3="6.33993"
                           yFract="0.75117654"
                           z3="6.22176"
                           zFract="0.2800072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21649"
                           xFract="0.49958412"
                           y3="2.09382"
                           yFract="0.24808294"
                           z3="4.20735"
                           zFract="0.18934968"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.35809"
                           xFract="0.51636137"
                           y3="6.35973"
                           yFract="0.75352251"
                           z3="8.40081"
                           zFract="0.37807426"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.01062"
                           xFract="-0.00125829"
                           y3="0.0375"
                           yFract="0.00444313"
                           z3="6.36616"
                           zFract="0.28650585"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22665"
                           xFract="0.50078791"
                           y3="0.01375"
                           yFract="0.00162915"
                           z3="6.32468"
                           zFract="0.28463906"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21558"
                           xFract="0.4994763"
                           y3="4.20872"
                           yFract="0.49866351"
                           z3="6.3155"
                           zFract="0.28422592"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23634"
                           xFract="0.50193602"
                           y3="2.07715"
                           yFract="0.24610782"
                           z3="8.4527"
                           zFract="0.38040954"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01283"
                           xFract="0.00152014"
                           y3="6.3424"
                           yFract="0.75146919"
                           z3="4.19303"
                           zFract="0.18870522"/>
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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="-0.0443"
                           xFract="-0.00524882"
                           y3="2.14734"
                           yFract="0.25442417"
                           z3="6.21639"
                           zFract="0.27976553"/>
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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="2.11208"
                           xFract="0.25024645"
                           y3="-0.04162"
                           yFract="-0.00493128"
                           z3="6.32512"
                           zFract="0.28465887"/>
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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="-0.00879028"
                           y3="0.01224"
                           yFract="0.00145024"
                           z3="4.20329"
                           zFract="0.18916697"/>
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                           xFract="0.00786137"
                           y3="-0.05298"
                           yFract="-0.00627725"
                           z3="8.47071"
                           zFract="0.38122007"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24507583"
                           y3="2.17041"
                           yFract="0.25715758"
                           z3="4.23497"
                           zFract="0.19059271"/>
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                           xFract="0.25014336"
                           y3="2.09263"
                           yFract="0.24794194"
                           z3="8.51469"
                           zFract="0.38319937"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.26825"
                           xFract="0.50571682"
                           y3="2.11654"
                           yFract="0.25077488"
                           z3="6.33248"
                           zFract="0.2849901"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74941706"
                           y3="0.00853"
                           yFract="0.00101066"
                           z3="6.19037"
                           zFract="0.27859451"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <atom elementType="O"
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                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a62" 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.12">
                  <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="2.08697"
                           xFract="0.24727133"
                           y3="6.38004"
                           yFract="0.75592891"
                           z3="9.66389"
                           zFract="0.43491854"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22329"
                           xFract="0.50038981"
                           y3="6.33661"
                           yFract="0.75078318"
                           z3="4.19287"
                           zFract="0.18869802"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32798"
                           xFract="0.74976066"
                           y3="0.01525"
                           yFract="0.00180687"
                           z3="4.17162"
                           zFract="0.18774167"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35955"
                           xFract="0.75350118"
                           y3="2.10434"
                           yFract="0.24932938"
                           z3="6.32904"
                           zFract="0.28483528"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.08258"
                           xFract="0.24675118"
                           y3="0.0983"
                           yFract="0.01164692"
                           z3="8.39859"
                           zFract="0.37797435"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.06296"
                           xFract="-0.00745972"
                           y3="6.33674"
                           yFract="0.75079858"
                           z3="8.39505"
                           zFract="0.37781503"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1016"
                           xFract="0.24900474"
                           y3="4.21334"
                           yFract="0.4992109"
                           z3="4.20158"
                           zFract="0.18909001"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3334"
                           xFract="0.75040284"
                           y3="4.20561"
                           yFract="0.49829502"
                           z3="4.20959"
                           zFract="0.1894505"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00255"
                           xFract="0.00030213"
                           y3="2.09287"
                           yFract="0.24797038"
                           z3="4.18027"
                           zFract="0.18813096"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09022"
                           xFract="0.2476564"
                           y3="4.12367"
                           yFract="0.48858649"
                           z3="8.35793"
                           zFract="0.37614446"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.36015"
                           xFract="0.75357227"
                           y3="4.18348"
                           yFract="0.49567299"
                           z3="8.40922"
                           zFract="0.37845275"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00001"
                           xFract="-0.00000118"
                           y3="4.19296"
                           yFract="0.49679621"
                           z3="6.3237"
                           zFract="0.28459496"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33205"
                           xFract="0.75024289"
                           y3="6.36404"
                           yFract="0.75403318"
                           z3="6.27039"
                           zFract="0.28219577"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01548"
                           xFract="-0.00183412"
                           y3="2.0946"
                           yFract="0.24817536"
                           z3="8.57016"
                           zFract="0.38569577"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.36106"
                           xFract="0.75368009"
                           y3="0.0283"
                           yFract="0.00335308"
                           z3="8.56913"
                           zFract="0.38564941"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1111"
                           xFract="0.25013033"
                           y3="0.01186"
                           yFract="0.00140521"
                           z3="4.21052"
                           zFract="0.18949235"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07704"
                           xFract="0.24609479"
                           y3="2.09693"
                           yFract="0.24845142"
                           z3="6.31291"
                           zFract="0.28410936"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09691"
                           xFract="0.24844905"
                           y3="6.34165"
                           yFract="0.75138033"
                           z3="6.22152"
                           zFract="0.2799964"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21747"
                           xFract="0.49970024"
                           y3="2.0878"
                           yFract="0.24736967"
                           z3="4.20354"
                           zFract="0.18917822"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.3315"
                           xFract="0.5132109"
                           y3="6.35256"
                           yFract="0.75267299"
                           z3="8.40907"
                           zFract="0.37844599"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.02052"
                           xFract="-0.00243128"
                           y3="0.04948"
                           yFract="0.00586256"
                           z3="6.3711"
                           zFract="0.28672817"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2321"
                           xFract="0.50143365"
                           y3="0.01516"
                           yFract="0.00179621"
                           z3="6.3277"
                           zFract="0.28477498"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21913"
                           xFract="0.49989692"
                           y3="4.20959"
                           yFract="0.49876659"
                           z3="6.32717"
                           zFract="0.28475113"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24534"
                           xFract="0.50300237"
                           y3="2.07835"
                           yFract="0.24625"
                           z3="8.46317"
                           zFract="0.38088074"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01194"
                           xFract="0.00141469"
                           y3="6.34583"
                           yFract="0.75187559"
                           z3="4.19375"
                           zFract="0.18873762"/>
                     <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="-0.04703"
                           xFract="-0.00557227"
                           y3="2.1399"
                           yFract="0.25354265"
                           z3="6.23084"
                           zFract="0.28041584"/>
                     <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="2.11079"
                           xFract="0.2500936"
                           y3="-0.05592"
                           yFract="-0.00662559"
                           z3="6.31497"
                           zFract="0.28420207"/>
                     <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="-0.08818"
                           xFract="-0.01044787"
                           y3="-0.00121"
                           yFract="-0.00014336"
                           z3="4.20395"
                           zFract="0.18919667"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06186"
                           xFract="0.00732938"
                           y3="-0.04719"
                           yFract="-0.00559123"
                           z3="8.47238"
                           zFract="0.38129523"/>
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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="0.24532701"
                           y3="2.18228"
                           yFract="0.25856398"
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                           zFract="0.19079343"/>
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                           xFract="0.24945261"
                           y3="2.09764"
                           yFract="0.24853555"
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                           zFract="0.38375923"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50682227"
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                           yFract="0.25083294"
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                           zFract="0.28515707"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.13">
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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="0.24724526"
                           y3="6.38255"
                           yFract="0.7562263"
                           z3="9.68302"
                           zFract="0.43577948"/>
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                           y3="6.33634"
                           yFract="0.75075118"
                           z3="4.19119"
                           zFract="0.18862241"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32787"
                           xFract="0.74974763"
                           y3="0.01561"
                           yFract="0.00184953"
                           z3="4.16846"
                           zFract="0.18759946"/>
                     <atom elementType="Ni"
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                           x3="6.36022"
                           xFract="0.75358057"
                           y3="2.10445"
                           yFract="0.24934242"
                           z3="6.32762"
                           zFract="0.28477138"/>
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                           x3="2.0828"
                           xFract="0.24677725"
                           y3="0.09221"
                           yFract="0.01092536"
                           z3="8.39919"
                           zFract="0.37800135"/>
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                           x3="-0.05586"
                           xFract="-0.00661848"
                           y3="6.33452"
                           yFract="0.75053555"
                           z3="8.39565"
                           zFract="0.37784203"/>
                     <atom elementType="Ni"
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                           x3="2.10154"
                           xFract="0.24899763"
                           y3="4.21327"
                           yFract="0.49920261"
                           z3="4.19995"
                           zFract="0.18901665"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33337"
                           xFract="0.75039929"
                           y3="4.20509"
                           yFract="0.49823341"
                           z3="4.21008"
                           zFract="0.18947255"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00215"
                           xFract="0.00025474"
                           y3="2.09271"
                           yFract="0.24795142"
                           z3="4.17744"
                           zFract="0.1880036"/>
                     <atom elementType="Mg"
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                           x3="2.09122"
                           xFract="0.24777488"
                           y3="4.12965"
                           yFract="0.48929502"
                           z3="8.36128"
                           zFract="0.37629523"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="6.35976"
                           xFract="0.75352607"
                           y3="4.18313"
                           yFract="0.49563152"
                           z3="8.40924"
                           zFract="0.37845365"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00106"
                           xFract="-0.00012559"
                           y3="4.19283"
                           yFract="0.49678081"
                           z3="6.3230"
                           zFract="0.28456346"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.33237"
                           xFract="0.75028081"
                           y3="6.36429"
                           yFract="0.7540628"
                           z3="6.26816"
                           zFract="0.28209541"/>
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                           id="a22"
                           x3="-0.01598"
                           xFract="-0.00189336"
                           y3="2.09472"
                           yFract="0.24818957"
                           z3="8.57459"
                           zFract="0.38589514"/>
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                           id="a23"
                           x3="6.36191"
                           xFract="0.75378081"
                           y3="0.02869"
                           yFract="0.00339929"
                           z3="8.57306"
                           zFract="0.38582628"/>
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                           id="a24"
                           x3="2.11127"
                           xFract="0.25015047"
                           y3="0.01248"
                           yFract="0.00147867"
                           z3="4.20917"
                           zFract="0.18943159"/>
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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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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07587"
                           xFract="0.24595616"
                           y3="2.09638"
                           yFract="0.24838626"
                           z3="6.31264"
                           zFract="0.28409721"/>
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                           id="a28"
                           x3="2.09628"
                           xFract="0.24837441"
                           y3="6.34185"
                           yFract="0.75140403"
                           z3="6.22169"
                           zFract="0.28000405"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.21757"
                           xFract="0.49971209"
                           y3="2.0868"
                           yFract="0.24725118"
                           z3="4.20306"
                           zFract="0.18915662"/>
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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="a32"
                           x3="4.32672"
                           xFract="0.51264455"
                           y3="6.3515"
                           yFract="0.75254739"
                           z3="8.41059"
                           zFract="0.3785144"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00268128"
                           y3="0.05162"
                           yFract="0.00611611"
                           z3="6.37205"
                           zFract="0.28677093"/>
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                           xFract="0.50157701"
                           y3="0.0155"
                           yFract="0.00183649"
                           z3="6.32844"
                           zFract="0.28480828"/>
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                           xFract="0.49995379"
                           y3="4.20965"
                           yFract="0.4987737"
                           z3="6.32911"
                           zFract="0.28483843"/>
                     <atom elementType="Zn"
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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.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>
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                  <atomArray>
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                           x3="2.08363"
                           xFract="0.24687559"
                           y3="6.38914"
                           yFract="0.75700711"
                           z3="9.72486"
                           zFract="0.43766247"/>
                     <atom elementType="Ni"
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                           x3="4.22545"
                           xFract="0.50064573"
                           y3="6.33382"
                           yFract="0.75045261"
                           z3="4.18732"
                           zFract="0.18844824"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32681"
                           xFract="0.74962204"
                           y3="0.01498"
                           yFract="0.00177488"
                           z3="4.16722"
                           zFract="0.18754365"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35921"
                           xFract="0.7534609"
                           y3="2.10144"
                           yFract="0.24898578"
                           z3="6.32445"
                           zFract="0.28462871"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.08294"
                           xFract="0.24679384"
                           y3="0.07998"
                           yFract="0.0094763"
                           z3="8.40312"
                           zFract="0.37817822"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04669"
                           xFract="-0.00553199"
                           y3="6.32776"
                           yFract="0.7497346"
                           z3="8.4009"
                           zFract="0.37807831"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10433"
                           xFract="0.2493282"
                           y3="4.21599"
                           yFract="0.49952488"
                           z3="4.19518"
                           zFract="0.18880198"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33086"
                           xFract="0.7501019"
                           y3="4.20446"
                           yFract="0.49815877"
                           z3="4.20861"
                           zFract="0.18940639"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00093"
                           xFract="0.00011019"
                           y3="2.0924"
                           yFract="0.24791469"
                           z3="4.17542"
                           zFract="0.18791269"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09236"
                           xFract="0.24790995"
                           y3="4.14492"
                           yFract="0.49110427"
                           z3="8.3712"
                           zFract="0.37674167"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35811"
                           xFract="0.75333057"
                           y3="4.18831"
                           yFract="0.49624526"
                           z3="8.41025"
                           zFract="0.3784991"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00164"
                           xFract="-0.00019431"
                           y3="4.19219"
                           yFract="0.49670498"
                           z3="6.32019"
                           zFract="0.28443699"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33331"
                           xFract="0.75039218"
                           y3="6.3674"
                           yFract="0.75443128"
                           z3="6.26732"
                           zFract="0.28205761"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0126"
                           xFract="-0.00149289"
                           y3="2.09527"
                           yFract="0.24825474"
                           z3="8.59067"
                           zFract="0.38661881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.36465"
                           xFract="0.75410545"
                           y3="0.02286"
                           yFract="0.00270853"
                           z3="8.58547"
                           zFract="0.38638479"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11246"
                           xFract="0.25029147"
                           y3="0.0131"
                           yFract="0.00155213"
                           z3="4.20483"
                           zFract="0.18923627"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07406"
                           xFract="0.24574171"
                           y3="2.09506"
                           yFract="0.24822986"
                           z3="6.31874"
                           zFract="0.28437174"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09567"
                           xFract="0.24830213"
                           y3="6.34143"
                           yFract="0.75135427"
                           z3="6.22285"
                           zFract="0.28005626"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2170"
                           xFract="0.49964455"
                           y3="2.08444"
                           yFract="0.24697156"
                           z3="4.20341"
                           zFract="0.18917237"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.31623"
                           xFract="0.51140166"
                           y3="6.35123"
                           yFract="0.7525154"
                           z3="8.41398"
                           zFract="0.37866697"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03094"
                           xFract="-0.00366588"
                           y3="0.05758"
                           yFract="0.00682227"
                           z3="6.37587"
                           zFract="0.28694284"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23826"
                           xFract="0.50216351"
                           y3="0.01722"
                           yFract="0.00204028"
                           z3="6.3321"
                           zFract="0.284973"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21921"
                           xFract="0.4999064"
                           y3="4.20883"
                           yFract="0.49867654"
                           z3="6.33262"
                           zFract="0.2849964"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24241"
                           xFract="0.50265521"
                           y3="2.07759"
                           yFract="0.24615995"
                           z3="8.47103"
                           zFract="0.38123447"/>
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                           id="a41"
                           x3="0.01515"
                           xFract="0.00179502"
                           y3="6.34896"
                           yFract="0.75224645"
                           z3="4.19483"
                           zFract="0.18878623"/>
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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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                           id="a43"
                           x3="-0.04524"
                           xFract="-0.00536019"
                           y3="2.13734"
                           yFract="0.25323934"
                           z3="6.23484"
                           zFract="0.28059586"/>
                     <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="2.1098"
                           xFract="0.2499763"
                           y3="-0.06732"
                           yFract="-0.0079763"
                           z3="6.30328"
                           zFract="0.28367597"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.01133649"
                           y3="-0.00632"
                           yFract="-0.00074882"
                           z3="4.20253"
                           zFract="0.18913276"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0616"
                           xFract="0.00729858"
                           y3="-0.04378"
                           yFract="-0.0051872"
                           z3="8.47409"
                           zFract="0.38137219"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.2455545"
                           y3="2.1891"
                           yFract="0.25937204"
                           z3="4.24261"
                           zFract="0.19093654"/>
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                           x3="2.09964"
                           xFract="0.24877251"
                           y3="2.09904"
                           yFract="0.24870142"
                           z3="8.52943"
                           zFract="0.38386274"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.28294"
                           xFract="0.50745735"
                           y3="2.11762"
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                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a62" 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.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.07522"
                           xFract="0.24587915"
                           y3="6.4014"
                           yFract="0.75845972"
                           z3="9.80253"
                           zFract="0.44115797"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22682"
                           xFract="0.50080806"
                           y3="6.33041"
                           yFract="0.75004858"
                           z3="4.18374"
                           zFract="0.18828713"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32484"
                           xFract="0.74938863"
                           y3="0.01225"
                           yFract="0.00145142"
                           z3="4.16695"
                           zFract="0.1875315"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35772"
                           xFract="0.75328436"
                           y3="2.09669"
                           yFract="0.24842299"
                           z3="6.32314"
                           zFract="0.28456976"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.0798"
                           xFract="0.2464218"
                           y3="0.0660"
                           yFract="0.00781991"
                           z3="8.40977"
                           zFract="0.3784775"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0415"
                           xFract="-0.00491706"
                           y3="6.31958"
                           yFract="0.7487654"
                           z3="8.40966"
                           zFract="0.37847255"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10967"
                           xFract="0.2499609"
                           y3="4.21973"
                           yFract="0.49996801"
                           z3="4.19037"
                           zFract="0.18858551"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32623"
                           xFract="0.74955332"
                           y3="4.20569"
                           yFract="0.4983045"
                           z3="4.20374"
                           zFract="0.18918722"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00004"
                           xFract="0.00000474"
                           y3="2.09247"
                           yFract="0.24792299"
                           z3="4.17695"
                           zFract="0.18798155"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09197"
                           xFract="0.24786374"
                           y3="4.16426"
                           yFract="0.49339573"
                           z3="8.38603"
                           zFract="0.37740909"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35635"
                           xFract="0.75312204"
                           y3="4.19791"
                           yFract="0.4973827"
                           z3="8.41028"
                           zFract="0.37850045"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.0005"
                           xFract="-0.00005924"
                           y3="4.19036"
                           yFract="0.49648815"
                           z3="6.31504"
                           zFract="0.28420522"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33488"
                           xFract="0.7505782"
                           y3="6.37354"
                           yFract="0.75515877"
                           z3="6.26708"
                           zFract="0.2820468"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00448"
                           xFract="-0.00053081"
                           y3="2.09573"
                           yFract="0.24830924"
                           z3="8.61979"
                           zFract="0.38792934"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.36988"
                           xFract="0.75472512"
                           y3="0.01066"
                           yFract="0.00126303"
                           z3="8.6079"
                           zFract="0.38739424"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11493"
                           xFract="0.25058412"
                           y3="0.01373"
                           yFract="0.00162678"
                           z3="4.19879"
                           zFract="0.18896445"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07199"
                           xFract="0.24549645"
                           y3="2.09283"
                           yFract="0.24796564"
                           z3="6.33353"
                           zFract="0.28503735"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09619"
                           xFract="0.24836374"
                           y3="6.34101"
                           yFract="0.7513045"
                           z3="6.22774"
                           zFract="0.28027633"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21442"
                           xFract="0.49933886"
                           y3="2.0804"
                           yFract="0.24649289"
                           z3="4.20562"
                           zFract="0.18927183"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30289"
                           xFract="0.50982109"
                           y3="6.35367"
                           yFract="0.7528045"
                           z3="8.41755"
                           zFract="0.37882763"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.04278"
                           xFract="-0.00506872"
                           y3="0.06697"
                           yFract="0.00793483"
                           z3="6.38463"
                           zFract="0.28733708"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24412"
                           xFract="0.50285782"
                           y3="0.02078"
                           yFract="0.00246209"
                           z3="6.33884"
                           zFract="0.28527633"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21689"
                           xFract="0.49963152"
                           y3="4.20644"
                           yFract="0.49839336"
                           z3="6.33555"
                           zFract="0.28512826"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23361"
                           xFract="0.50161256"
                           y3="2.07399"
                           yFract="0.24573341"
                           z3="8.48071"
                           zFract="0.38167012"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02195"
                           xFract="0.00260071"
                           y3="6.35348"
                           yFract="0.75278199"
                           z3="4.19543"
                           zFract="0.18881323"/>
                     <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="-0.04163"
                           xFract="-0.00493246"
                           y3="2.13764"
                           yFract="0.25327488"
                           z3="6.23122"
                           zFract="0.28043294"/>
                     <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="2.10888"
                           xFract="0.2498673"
                           y3="-0.08073"
                           yFract="-0.00956517"
                           z3="6.28555"
                           zFract="0.28287804"/>
                     <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="-0.10388"
                           xFract="-0.01230806"
                           y3="-0.00615"
                           yFract="-0.00072867"
                           z3="4.19901"
                           zFract="0.18897435"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06751"
                           xFract="0.00799882"
                           y3="-0.04174"
                           yFract="-0.0049455"
                           z3="8.47822"
                           zFract="0.38155806"/>
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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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                           x3="2.07608"
                           xFract="0.24598104"
                           y3="2.19806"
                           yFract="0.26043365"
                           z3="4.24841"
                           zFract="0.19119757"/>
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                           x3="2.09255"
                           xFract="0.24793246"
                           y3="2.09987"
                           yFract="0.24879976"
                           z3="8.52761"
                           zFract="0.38378083"/>
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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="0.50800355"
                           y3="2.11734"
                           yFract="0.25086967"
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                           zFract="0.28573897"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74886019"
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                           zFract="0.27781728"/>
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                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75360308"
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                           yFract="0.25459597"
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                           xFract="0.7534609"
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                           yFract="0.24461374"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00075"
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                           zFract="0.28578533"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24692417"
                           y3="4.28791"
                           yFract="0.50804621"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           yFract="0.50163389"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.18">
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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="0.24562322"
                           y3="6.40278"
                           yFract="0.75862322"
                           z3="9.81115"
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                           yFract="0.75007346"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="0.01122"
                           yFract="0.00132938"
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                           y3="2.09656"
                           yFract="0.24840758"
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                     <atom elementType="Ni"
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                           y3="0.06853"
                           yFract="0.00811967"
                           z3="8.4102"
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                           y3="6.32072"
                           yFract="0.74890047"
                           z3="8.41017"
                           zFract="0.3784955"/>
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                           y3="4.21954"
                           yFract="0.4999455"
                           z3="4.19173"
                           zFract="0.18864671"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74949408"
                           y3="4.20695"
                           yFract="0.49845379"
                           z3="4.2022"
                           zFract="0.18911791"/>
                     <atom elementType="Mg"
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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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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           x3="0.00057"
                           xFract="0.00006754"
                           y3="2.09278"
                           yFract="0.24795972"
                           z3="4.17958"
                           zFract="0.18809991"/>
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                           xFract="0.24772156"
                           y3="4.16219"
                           yFract="0.49315047"
                           z3="8.3860"
                           zFract="0.37740774"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7531718"
                           y3="4.19896"
                           yFract="0.49750711"
                           z3="8.40941"
                           zFract="0.3784613"/>
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                           xFract="0.0000782"
                           y3="4.18986"
                           yFract="0.49642891"
                           z3="6.3145"
                           zFract="0.28418092"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="6.3744"
                           yFract="0.75526066"
                           z3="6.26766"
                           zFract="0.28207291"/>
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                           y3="2.09553"
                           yFract="0.24828555"
                           z3="8.62267"
                           zFract="0.38805896"/>
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                           xFract="0.75480213"
                           y3="0.00866"
                           yFract="0.00102607"
                           z3="8.6101"
                           zFract="0.38749325"/>
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                           xFract="0.25063033"
                           y3="0.01354"
                           yFract="0.00160427"
                           z3="4.19905"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07236"
                           xFract="0.24554028"
                           y3="2.09269"
                           yFract="0.24794905"
                           z3="6.33678"
                           zFract="0.28518362"/>
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                           x3="2.09703"
                           xFract="0.24846327"
                           y3="6.34113"
                           yFract="0.75131872"
                           z3="6.22955"
                           zFract="0.28035779"/>
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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="0.49922156"
                           y3="2.08011"
                           yFract="0.24645853"
                           z3="4.20659"
                           zFract="0.18931548"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5099846"
                           y3="6.35531"
                           yFract="0.75299882"
                           z3="8.41668"
                           zFract="0.37878848"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.00796564"
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                           xFract="0.50275"
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                     <bond atomRefs2="a37 a46" order="S"/>
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                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a53" 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.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>
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                           x3="2.06711"
                           xFract="0.24491825"
                           y3="6.41011"
                           yFract="0.75949171"
                           z3="9.86402"
                           zFract="0.44392529"/>
                     <atom elementType="Ni"
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                           x3="4.22655"
                           xFract="0.50077607"
                           y3="6.33197"
                           yFract="0.75023341"
                           z3="4.19019"
                           zFract="0.18857741"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32403"
                           xFract="0.74929265"
                           y3="0.00826"
                           yFract="0.00097867"
                           z3="4.17037"
                           zFract="0.18768542"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35803"
                           xFract="0.75332109"
                           y3="2.09701"
                           yFract="0.2484609"
                           z3="6.33234"
                           zFract="0.2849838"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.07167"
                           xFract="0.24545853"
                           y3="0.07756"
                           yFract="0.00918957"
                           z3="8.41173"
                           zFract="0.37856571"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.06166"
                           xFract="-0.00730569"
                           y3="6.32574"
                           yFract="0.74949526"
                           z3="8.41209"
                           zFract="0.37858191"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11189"
                           xFract="0.25022393"
                           y3="4.21858"
                           yFract="0.49983175"
                           z3="4.19734"
                           zFract="0.18889919"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32483"
                           xFract="0.74938744"
                           y3="4.21096"
                           yFract="0.49892891"
                           z3="4.19782"
                           zFract="0.18892079"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00246"
                           xFract="0.00029147"
                           y3="2.09416"
                           yFract="0.24812322"
                           z3="4.18802"
                           zFract="0.18847975"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.0867"
                           xFract="0.24723934"
                           y3="4.15412"
                           yFract="0.49219431"
                           z3="8.38615"
                           zFract="0.37741449"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35832"
                           xFract="0.75335545"
                           y3="4.20089"
                           yFract="0.49773578"
                           z3="8.40617"
                           zFract="0.37831548"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00451"
                           xFract="0.00053436"
                           y3="4.1887"
                           yFract="0.49629147"
                           z3="6.3136"
                           zFract="0.28414041"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33513"
                           xFract="0.75060782"
                           y3="6.37646"
                           yFract="0.75550474"
                           z3="6.26973"
                           zFract="0.28216607"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00205"
                           xFract="0.00024289"
                           y3="2.09486"
                           yFract="0.24820616"
                           z3="8.62974"
                           zFract="0.38837714"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37213"
                           xFract="0.75499171"
                           y3="0.00364"
                           yFract="0.00043128"
                           z3="8.61549"
                           zFract="0.38773582"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11635"
                           xFract="0.25075237"
                           y3="0.01285"
                           yFract="0.00152251"
                           z3="4.20066"
                           zFract="0.1890486"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07384"
                           xFract="0.24571564"
                           y3="2.09254"
                           yFract="0.24793128"
                           z3="6.34653"
                           zFract="0.28562241"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09986"
                           xFract="0.24879858"
                           y3="6.34182"
                           yFract="0.75140047"
                           z3="6.23676"
                           zFract="0.28068227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21022"
                           xFract="0.49884123"
                           y3="2.07933"
                           yFract="0.24636611"
                           z3="4.20997"
                           zFract="0.1894676"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30922"
                           xFract="0.51057109"
                           y3="6.36017"
                           yFract="0.75357464"
                           z3="8.41426"
                           zFract="0.37867957"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03965"
                           xFract="-0.00469787"
                           y3="0.06728"
                           yFract="0.00797156"
                           z3="6.39165"
                           zFract="0.28765302"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2389"
                           xFract="0.50223934"
                           y3="0.02286"
                           yFract="0.00270853"
                           z3="6.34165"
                           zFract="0.28540279"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21283"
                           xFract="0.49915047"
                           y3="4.20365"
                           yFract="0.4980628"
                           z3="6.32942"
                           zFract="0.28485239"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22723"
                           xFract="0.50085664"
                           y3="2.0684"
                           yFract="0.24507109"
                           z3="8.48184"
                           zFract="0.38172097"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02721"
                           xFract="0.00322393"
                           y3="6.35538"
                           yFract="0.75300711"
                           z3="4.1938"
                           zFract="0.18873987"/>
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                           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="-0.04018"
                           xFract="-0.00476066"
                           y3="2.1432"
                           yFract="0.25393365"
                           z3="6.21617"
                           zFract="0.27975563"/>
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                           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="2.10929"
                           xFract="0.24991588"
                           y3="-0.0801"
                           yFract="-0.00949052"
                           z3="6.27862"
                           zFract="0.28256616"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.10382"
                           xFract="-0.01230095"
                           y3="0.00557"
                           yFract="0.00065995"
                           z3="4.19564"
                           zFract="0.18882268"/>
                     <atom elementType="O"
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                           x3="0.0807"
                           xFract="0.00956161"
                           y3="-0.04546"
                           yFract="-0.00538626"
                           z3="8.48306"
                           zFract="0.38177588"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24648223"
                           y3="2.20144"
                           yFract="0.26083412"
                           z3="4.25451"
                           zFract="0.1914721"/>
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                           x3="2.09276"
                           xFract="0.24795735"
                           y3="2.09949"
                           yFract="0.24875474"
                           z3="8.52026"
                           zFract="0.38345005"/>
                     <atom elementType="O"
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                           x3="4.2200"
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                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.0649"
                           xFract="0.2446564"
                           y3="6.41189"
                           yFract="0.75970261"
                           z3="9.87948"
                           zFract="0.44462106"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22648"
                           xFract="0.50076777"
                           y3="6.33254"
                           yFract="0.75030095"
                           z3="4.19198"
                           zFract="0.18865797"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32382"
                           xFract="0.74926777"
                           y3="0.00786"
                           yFract="0.00093128"
                           z3="4.17036"
                           zFract="0.18768497"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35824"
                           xFract="0.75334597"
                           y3="2.0975"
                           yFract="0.24851896"
                           z3="6.33451"
                           zFract="0.28508146"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.07046"
                           xFract="0.24531517"
                           y3="0.07913"
                           yFract="0.00937559"
                           z3="8.41271"
                           zFract="0.37860981"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.06377"
                           xFract="-0.00755569"
                           y3="6.32726"
                           yFract="0.74967536"
                           z3="8.41349"
                           zFract="0.37864491"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11205"
                           xFract="0.25024289"
                           y3="4.21848"
                           yFract="0.49981991"
                           z3="4.19933"
                           zFract="0.18898875"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32495"
                           xFract="0.74940166"
                           y3="4.21173"
                           yFract="0.49902014"
                           z3="4.19729"
                           zFract="0.18889694"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00291"
                           xFract="0.00034479"
                           y3="2.09477"
                           yFract="0.2481955"
                           z3="4.18961"
                           zFract="0.18855131"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08578"
                           xFract="0.24713033"
                           y3="4.15247"
                           yFract="0.49199882"
                           z3="8.38778"
                           zFract="0.37748785"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35864"
                           xFract="0.75339336"
                           y3="4.20063"
                           yFract="0.49770498"
                           z3="8.40514"
                           zFract="0.37826913"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00548"
                           xFract="0.00064929"
                           y3="4.18882"
                           yFract="0.49630569"
                           z3="6.3139"
                           zFract="0.28415392"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33512"
                           xFract="0.75060664"
                           y3="6.3767"
                           yFract="0.75553318"
                           z3="6.27039"
                           zFract="0.28219577"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00277"
                           xFract="0.0003282"
                           y3="2.0948"
                           yFract="0.24819905"
                           z3="8.63129"
                           zFract="0.38844689"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37235"
                           xFract="0.75501777"
                           y3="0.00299"
                           yFract="0.00035427"
                           z3="8.61666"
                           zFract="0.38778848"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11652"
                           xFract="0.25077251"
                           y3="0.01266"
                           yFract="0.0015"
                           z3="4.2012"
                           zFract="0.18907291"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07422"
                           xFract="0.24576066"
                           y3="2.09269"
                           yFract="0.24794905"
                           z3="6.34891"
                           zFract="0.28572952"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10062"
                           xFract="0.24888863"
                           y3="6.3422"
                           yFract="0.7514455"
                           z3="6.24002"
                           zFract="0.28082898"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20939"
                           xFract="0.49874289"
                           y3="2.07901"
                           yFract="0.2463282"
                           z3="4.2111"
                           zFract="0.18951845"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.30974"
                           xFract="0.5106327"
                           y3="6.36081"
                           yFract="0.75365047"
                           z3="8.41457"
                           zFract="0.37869352"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.0385"
                           xFract="-0.00456161"
                           y3="0.06725"
                           yFract="0.00796801"
                           z3="6.39301"
                           zFract="0.28771422"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23723"
                           xFract="0.50204147"
                           y3="0.02314"
                           yFract="0.00274171"
                           z3="6.34237"
                           zFract="0.28543519"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21221"
                           xFract="0.49907701"
                           y3="4.20306"
                           yFract="0.49799289"
                           z3="6.32832"
                           zFract="0.28480288"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22676"
                           xFract="0.50080095"
                           y3="2.06716"
                           yFract="0.24492417"
                           z3="8.48201"
                           zFract="0.38172862"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02851"
                           xFract="0.00337796"
                           y3="6.35593"
                           yFract="0.75307227"
                           z3="4.19367"
                           zFract="0.18873402"/>
                     <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="-0.03991"
                           xFract="-0.00472867"
                           y3="2.14389"
                           yFract="0.2540154"
                           z3="6.21381"
                           zFract="0.27964941"/>
                     <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="2.10916"
                           xFract="0.24990047"
                           y3="-0.07937"
                           yFract="-0.00940403"
                           z3="6.27762"
                           zFract="0.28252115"/>
                     <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="-0.10342"
                           xFract="-0.01225355"
                           y3="0.00802"
                           yFract="0.00095024"
                           z3="4.19502"
                           zFract="0.18879478"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08346"
                           xFract="0.00988863"
                           y3="-0.04599"
                           yFract="-0.00544905"
                           z3="8.48424"
                           zFract="0.38182898"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24670498"
                           y3="2.20194"
                           yFract="0.26089336"
                           z3="4.25668"
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                           zFract="0.38336769"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.25045379"
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                           zFract="0.28614401"/>
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                           xFract="0.7500"
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                           xFract="0.75336374"
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                           z3="8.4702"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.24690047"
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                           yFract="0.50909716"
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                           zFract="0.28622862"/>
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                           yFract="0.5000"
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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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                           xFract="0.24432464"
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                           yFract="0.75977607"
                           z3="9.8918"
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                           yFract="0.7503981"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           y3="0.00853"
                           yFract="0.00101066"
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                           zFract="0.18761071"/>
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                           yFract="0.24866232"
                           z3="6.33638"
                           zFract="0.28516562"/>
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                           y3="0.07802"
                           yFract="0.00924408"
                           z3="8.41469"
                           zFract="0.37869892"/>
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                           xFract="-0.00714692"
                           y3="6.32856"
                           yFract="0.74982938"
                           z3="8.41643"
                           zFract="0.37877723"/>
                     <atom elementType="Ni"
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                           x3="2.11154"
                           xFract="0.25018246"
                           y3="4.21879"
                           yFract="0.49985664"
                           z3="4.20171"
                           zFract="0.18909586"/>
                     <atom elementType="Ni"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32591"
                           xFract="0.7495154"
                           y3="4.21147"
                           yFract="0.49898934"
                           z3="4.19853"
                           zFract="0.18895275"/>
                     <atom elementType="Mg"
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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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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.00036374"
                           y3="2.09572"
                           yFract="0.24830806"
                           z3="4.18894"
                           zFract="0.18852115"/>
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                           x3="2.08563"
                           xFract="0.24711256"
                           y3="4.15272"
                           yFract="0.49202844"
                           z3="8.39259"
                           zFract="0.37770432"/>
                     <atom elementType="Mg"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="6.35858"
                           xFract="0.75338626"
                           y3="4.19861"
                           yFract="0.49746564"
                           z3="8.40413"
                           zFract="0.37822367"/>
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                           xFract="0.00070024"
                           y3="4.18991"
                           yFract="0.49643483"
                           z3="6.3154"
                           zFract="0.28422142"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75059242"
                           y3="6.37607"
                           yFract="0.75545853"
                           z3="6.27104"
                           zFract="0.28222502"/>
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                           xFract="0.00022156"
                           y3="2.09503"
                           yFract="0.2482263"
                           z3="8.63139"
                           zFract="0.3884514"/>
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                           xFract="0.75497393"
                           y3="0.00425"
                           yFract="0.00050355"
                           z3="8.61667"
                           zFract="0.38778893"/>
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                           xFract="0.25075237"
                           y3="0.01252"
                           yFract="0.00148341"
                           z3="4.20179"
                           zFract="0.18909946"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07442"
                           xFract="0.24578436"
                           y3="2.09323"
                           yFract="0.24801303"
                           z3="6.34978"
                           zFract="0.28576868"/>
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                           x3="2.10105"
                           xFract="0.24893957"
                           y3="6.34289"
                           yFract="0.75152725"
                           z3="6.24514"
                           zFract="0.28105941"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2090"
                           xFract="0.49869668"
                           y3="2.07855"
                           yFract="0.2462737"
                           z3="4.21228"
                           zFract="0.18957156"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51044076"
                           y3="6.35959"
                           yFract="0.75350592"
                           z3="8.41704"
                           zFract="0.37880468"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.00795498"
                           z3="6.3937"
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                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.04531"
                           xFract="0.24233531"
                           y3="6.41621"
                           yFract="0.76021445"
                           z3="9.96576"
                           zFract="0.44850405"/>
                     <atom elementType="Ni"
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                           x3="4.22597"
                           xFract="0.50070735"
                           y3="6.33827"
                           yFract="0.75097986"
                           z3="4.20626"
                           zFract="0.18930063"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32218"
                           xFract="0.74907346"
                           y3="0.0126"
                           yFract="0.00149289"
                           z3="4.15882"
                           zFract="0.18716562"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.36141"
                           xFract="0.75372156"
                           y3="2.10595"
                           yFract="0.24952014"
                           z3="6.34761"
                           zFract="0.28567102"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.07313"
                           xFract="0.24563152"
                           y3="0.07139"
                           yFract="0.00845853"
                           z3="8.42652"
                           zFract="0.37923132"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03959"
                           xFract="-0.00469076"
                           y3="6.33637"
                           yFract="0.75075474"
                           z3="8.43411"
                           zFract="0.37957291"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10846"
                           xFract="0.24981754"
                           y3="4.22063"
                           yFract="0.50007464"
                           z3="4.21599"
                           zFract="0.18973852"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33164"
                           xFract="0.75019431"
                           y3="4.20986"
                           yFract="0.49879858"
                           z3="4.20593"
                           zFract="0.18928578"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00399"
                           xFract="0.00047275"
                           y3="2.1014"
                           yFract="0.24898104"
                           z3="4.18489"
                           zFract="0.18833888"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08478"
                           xFract="0.24701185"
                           y3="4.15422"
                           yFract="0.49220616"
                           z3="8.42145"
                           zFract="0.37900315"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35824"
                           xFract="0.75334597"
                           y3="4.18649"
                           yFract="0.49602962"
                           z3="8.39806"
                           zFract="0.3779505"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00852"
                           xFract="0.00100948"
                           y3="4.19648"
                           yFract="0.49721327"
                           z3="6.32438"
                           zFract="0.28462556"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33431"
                           xFract="0.75051066"
                           y3="6.37233"
                           yFract="0.7550154"
                           z3="6.27495"
                           zFract="0.28240099"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00353"
                           xFract="-0.00041825"
                           y3="2.09645"
                           yFract="0.24839455"
                           z3="8.63197"
                           zFract="0.3884775"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.36975"
                           xFract="0.75470972"
                           y3="0.01182"
                           yFract="0.00140047"
                           z3="8.61674"
                           zFract="0.38779208"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11534"
                           xFract="0.2506327"
                           y3="0.01168"
                           yFract="0.00138389"
                           z3="4.20529"
                           zFract="0.18925698"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07564"
                           xFract="0.24592891"
                           y3="2.09646"
                           yFract="0.24839573"
                           z3="6.35503"
                           zFract="0.28600495"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10363"
                           xFract="0.24924526"
                           y3="6.34707"
                           yFract="0.75202251"
                           z3="6.27586"
                           zFract="0.28244194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20662"
                           xFract="0.49841469"
                           y3="2.0758"
                           yFract="0.24594787"
                           z3="4.2194"
                           zFract="0.18989199"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.29835"
                           xFract="0.50928318"
                           y3="6.35229"
                           yFract="0.752641"
                           z3="8.43187"
                           zFract="0.3794721"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.02677"
                           xFract="-0.0031718"
                           y3="0.06649"
                           yFract="0.00787796"
                           z3="6.39778"
                           zFract="0.28792889"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22155"
                           xFract="0.50018365"
                           y3="0.02224"
                           yFract="0.00263507"
                           z3="6.34795"
                           zFract="0.28568632"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21283"
                           xFract="0.49915047"
                           y3="4.20012"
                           yFract="0.49764455"
                           z3="6.32683"
                           zFract="0.28473582"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23761"
                           xFract="0.50208649"
                           y3="2.06036"
                           yFract="0.24411848"
                           z3="8.48255"
                           zFract="0.38175293"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03776"
                           xFract="0.00447393"
                           y3="6.36123"
                           yFract="0.75370024"
                           z3="4.19673"
                           zFract="0.18887174"/>
                     <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="-0.03899"
                           xFract="-0.00461967"
                           y3="2.13957"
                           yFract="0.25350355"
                           z3="6.21596"
                           zFract="0.27974617"/>
                     <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="2.10516"
                           xFract="0.24942654"
                           y3="-0.06785"
                           yFract="-0.0080391"
                           z3="6.27885"
                           zFract="0.28257651"/>
                     <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="-0.09649"
                           xFract="-0.01143246"
                           y3="0.01848"
                           yFract="0.00218957"
                           z3="4.19342"
                           zFract="0.18872277"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09554"
                           xFract="0.01131991"
                           y3="-0.04399"
                           yFract="-0.00521209"
                           z3="8.49222"
                           zFract="0.38218812"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.10636"
                           xFract="0.24956872"
                           y3="2.20163"
                           yFract="0.26085664"
                           z3="4.28036"
                           zFract="0.19263546"/>
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                           x3="2.1000"
                           xFract="0.24881517"
                           y3="2.10077"
                           yFract="0.2489064"
                           z3="8.50594"
                           zFract="0.38280558"/>
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                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a62" 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="2.03155"
                           xFract="0.24070498"
                           y3="6.41385"
                           yFract="0.75993483"
                           z3="10.02428"
                           zFract="0.45113771"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22247"
                           xFract="0.50029265"
                           y3="6.33389"
                           yFract="0.7504609"
                           z3="4.20906"
                           zFract="0.18942664"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32042"
                           xFract="0.74886493"
                           y3="0.0164"
                           yFract="0.00194313"
                           z3="4.17342"
                           zFract="0.18782268"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35758"
                           xFract="0.75326777"
                           y3="2.09782"
                           yFract="0.24855687"
                           z3="6.34796"
                           zFract="0.28568677"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.07773"
                           xFract="0.24617654"
                           y3="0.06223"
                           yFract="0.00737322"
                           z3="8.44274"
                           zFract="0.3799613"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03746"
                           xFract="-0.00443839"
                           y3="6.33833"
                           yFract="0.75098697"
                           z3="8.45121"
                           zFract="0.38034248"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11158"
                           xFract="0.2501872"
                           y3="4.23099"
                           yFract="0.50130213"
                           z3="4.2239"
                           zFract="0.19009451"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33237"
                           xFract="0.75028081"
                           y3="4.21129"
                           yFract="0.49896801"
                           z3="4.21507"
                           zFract="0.18969712"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00477"
                           xFract="0.00056517"
                           y3="2.10325"
                           yFract="0.24920024"
                           z3="4.18424"
                           zFract="0.18830963"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08729"
                           xFract="0.24730924"
                           y3="4.16172"
                           yFract="0.49309479"
                           z3="8.45159"
                           zFract="0.38035959"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3528"
                           xFract="0.75270142"
                           y3="4.1872"
                           yFract="0.49611374"
                           z3="8.40335"
                           zFract="0.37818857"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01335"
                           xFract="0.00158175"
                           y3="4.20034"
                           yFract="0.49767062"
                           z3="6.33947"
                           zFract="0.28530468"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33358"
                           xFract="0.75042417"
                           y3="6.3775"
                           yFract="0.75562796"
                           z3="6.29311"
                           zFract="0.28321827"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00655"
                           xFract="-0.00077607"
                           y3="2.09752"
                           yFract="0.24852133"
                           z3="8.62927"
                           zFract="0.38835599"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.36746"
                           xFract="0.75443839"
                           y3="0.00644"
                           yFract="0.00076303"
                           z3="8.60956"
                           zFract="0.38746895"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11214"
                           xFract="0.25025355"
                           y3="0.01131"
                           yFract="0.00134005"
                           z3="4.20548"
                           zFract="0.18926553"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07502"
                           xFract="0.24585545"
                           y3="2.10588"
                           yFract="0.24951185"
                           z3="6.36214"
                           zFract="0.28632493"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10345"
                           xFract="0.24922393"
                           y3="6.35164"
                           yFract="0.75256398"
                           z3="6.30341"
                           zFract="0.28368182"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2085"
                           xFract="0.49863744"
                           y3="2.07539"
                           yFract="0.24589929"
                           z3="4.2253"
                           zFract="0.19015752"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2864"
                           xFract="0.5078673"
                           y3="6.34889"
                           yFract="0.75223815"
                           z3="8.45432"
                           zFract="0.38048245"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.02991"
                           xFract="-0.00354384"
                           y3="0.06429"
                           yFract="0.0076173"
                           z3="6.39823"
                           zFract="0.28794914"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2262"
                           xFract="0.5007346"
                           y3="0.01793"
                           yFract="0.00212441"
                           z3="6.35404"
                           zFract="0.2859604"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21248"
                           xFract="0.499109"
                           y3="4.19936"
                           yFract="0.4975545"
                           z3="6.33594"
                           zFract="0.28514581"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24282"
                           xFract="0.50270379"
                           y3="2.06074"
                           yFract="0.24416351"
                           z3="8.48759"
                           zFract="0.38197975"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0413"
                           xFract="0.00489336"
                           y3="6.36501"
                           yFract="0.7541481"
                           z3="4.20434"
                           zFract="0.18921422"/>
                     <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="-0.03817"
                           xFract="-0.00452251"
                           y3="2.14223"
                           yFract="0.25381872"
                           z3="6.22589"
                           zFract="0.28019307"/>
                     <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="2.09944"
                           xFract="0.24874882"
                           y3="-0.06809"
                           yFract="-0.00806754"
                           z3="6.28716"
                           zFract="0.2829505"/>
                     <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="-0.09195"
                           xFract="-0.01089455"
                           y3="0.01756"
                           yFract="0.00208057"
                           z3="4.1906"
                           zFract="0.18859586"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10125"
                           xFract="0.01199645"
                           y3="-0.0420"
                           yFract="-0.0049763"
                           z3="8.50003"
                           zFract="0.3825396"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25161848"
                           y3="2.20091"
                           yFract="0.26077133"
                           z3="4.29796"
                           zFract="0.19342754"/>
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                           x3="2.09983"
                           xFract="0.24879502"
                           y3="2.10167"
                           yFract="0.24901303"
                           z3="8.49977"
                           zFract="0.3825279"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50563389"
                           y3="2.11222"
                           yFract="0.25026303"
                           z3="6.3901"
                           zFract="0.28758326"/>
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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="0.00293246"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74797156"
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                           yFract="0.25437796"
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                           xFract="0.7526955"
                           y3="2.05395"
                           yFract="0.243359"
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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="0.00091469"
                           y3="6.30679"
                           yFract="0.74725"
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                           zFract="0.28737264"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08682"
                           xFract="0.24725355"
                           y3="4.31742"
                           yFract="0.51154265"
                           z3="6.39402"
                           zFract="0.28775968"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00227725"
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                           yFract="0.50269787"
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                           xFract="0.2500"
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                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.2580628"
                           y3="6.25188"
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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>
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               <molecule id="calculation.position.28">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.24040166"
                           y3="6.41307"
                           yFract="0.75984242"
                           z3="10.04541"
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                           xFract="0.50031991"
                           y3="6.33451"
                           yFract="0.75053436"
                           z3="4.20739"
                           zFract="0.18935149"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74884123"
                           y3="0.01477"
                           yFract="0.00175"
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                           zFract="0.18785284"/>
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                           x3="6.35607"
                           xFract="0.75308886"
                           y3="2.09692"
                           yFract="0.24845024"
                           z3="6.3480"
                           zFract="0.28568857"/>
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                           xFract="0.24582701"
                           y3="0.06142"
                           yFract="0.00727725"
                           z3="8.44604"
                           zFract="0.38010981"/>
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                           x3="-0.0403"
                           xFract="-0.00477488"
                           y3="6.33795"
                           yFract="0.75094194"
                           z3="8.4544"
                           zFract="0.38048605"/>
                     <atom elementType="Ni"
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                           x3="2.1135"
                           xFract="0.25041469"
                           y3="4.23263"
                           yFract="0.50149645"
                           z3="4.22472"
                           zFract="0.19013141"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.33104"
                           xFract="0.75012322"
                           y3="4.21349"
                           yFract="0.49922867"
                           z3="4.2156"
                           zFract="0.18972097"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <atom elementType="Mg"
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                           x3="0.00594"
                           xFract="0.00070379"
                           y3="2.10332"
                           yFract="0.24920853"
                           z3="4.18797"
                           zFract="0.1884775"/>
                     <atom elementType="Mg"
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                           x3="2.08735"
                           xFract="0.24731635"
                           y3="4.16318"
                           yFract="0.49326777"
                           z3="8.45645"
                           zFract="0.38057831"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.35221"
                           xFract="0.75263152"
                           y3="4.19025"
                           yFract="0.49647512"
                           z3="8.40662"
                           zFract="0.37833573"/>
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                           x3="0.01446"
                           xFract="0.00171327"
                           y3="4.19988"
                           yFract="0.49761611"
                           z3="6.3433"
                           zFract="0.28547705"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75038863"
                           y3="6.37919"
                           yFract="0.7558282"
                           z3="6.29599"
                           zFract="0.28334788"/>
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                           xFract="-0.00065758"
                           y3="2.09693"
                           yFract="0.24845142"
                           z3="8.62852"
                           zFract="0.38832223"/>
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                           xFract="0.75449882"
                           y3="0.00362"
                           yFract="0.00042891"
                           z3="8.60822"
                           zFract="0.38740864"/>
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                           x3="2.11164"
                           xFract="0.25019431"
                           y3="0.01151"
                           yFract="0.00136374"
                           z3="4.2069"
                           zFract="0.18932943"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07515"
                           xFract="0.24587085"
                           y3="2.10829"
                           yFract="0.24979739"
                           z3="6.36585"
                           zFract="0.2864919"/>
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                           x3="2.10281"
                           xFract="0.2491481"
                           y3="6.35325"
                           yFract="0.75275474"
                           z3="6.30832"
                           zFract="0.28390279"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.20898"
                           xFract="0.49869431"
                           y3="2.07672"
                           yFract="0.24605687"
                           z3="4.22623"
                           zFract="0.19019937"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.28405"
                           xFract="0.50758886"
                           y3="6.35038"
                           yFract="0.75241469"
                           z3="8.4603"
                           zFract="0.38075158"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.06455"
                           yFract="0.0076481"
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                           xFract="0.50095142"
                           y3="0.01779"
                           yFract="0.00210782"
                           z3="6.35556"
                           zFract="0.2860288"/>
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                           xFract="0.49898341"
                           y3="4.20011"
                           yFract="0.49764336"
                           z3="6.34033"
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                     <bond atomRefs2="a35 a58" order="S"/>
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                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
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                     <bond atomRefs2="a41 a62" 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="2.02845"
                           xFract="0.24033768"
                           y3="6.41041"
                           yFract="0.75952725"
                           z3="10.04343"
                           zFract="0.45199955"/>
                     <atom elementType="Ni"
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                           x3="4.22306"
                           xFract="0.50036256"
                           y3="6.33543"
                           yFract="0.75064336"
                           z3="4.20639"
                           zFract="0.18930648"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32027"
                           xFract="0.74884716"
                           y3="0.01349"
                           yFract="0.00159834"
                           z3="4.17337"
                           zFract="0.18782043"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35551"
                           xFract="0.75302251"
                           y3="2.09731"
                           yFract="0.24849645"
                           z3="6.34826"
                           zFract="0.28570027"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.07266"
                           xFract="0.24557583"
                           y3="0.06162"
                           yFract="0.00730095"
                           z3="8.4468"
                           zFract="0.38014401"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0421"
                           xFract="-0.00498815"
                           y3="6.33747"
                           yFract="0.75088507"
                           z3="8.45517"
                           zFract="0.3805207"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11441"
                           xFract="0.25052251"
                           y3="4.23283"
                           yFract="0.50152014"
                           z3="4.22469"
                           zFract="0.19013006"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33013"
                           xFract="0.7500154"
                           y3="4.21472"
                           yFract="0.49937441"
                           z3="4.21521"
                           zFract="0.18970342"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00662"
                           xFract="0.00078436"
                           y3="2.10329"
                           yFract="0.24920498"
                           z3="4.19035"
                           zFract="0.18858461"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08711"
                           xFract="0.24728791"
                           y3="4.16338"
                           yFract="0.49329147"
                           z3="8.45717"
                           zFract="0.38061071"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35241"
                           xFract="0.75265521"
                           y3="4.19211"
                           yFract="0.4966955"
                           z3="8.40837"
                           zFract="0.37841449"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01464"
                           xFract="0.0017346"
                           y3="4.1994"
                           yFract="0.49755924"
                           z3="6.34455"
                           zFract="0.2855333"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33308"
                           xFract="0.75036493"
                           y3="6.3797"
                           yFract="0.75588863"
                           z3="6.29618"
                           zFract="0.28335644"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00472"
                           xFract="-0.00055924"
                           y3="2.09645"
                           yFract="0.24839455"
                           z3="8.62837"
                           zFract="0.38831548"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3685"
                           xFract="0.75456161"
                           y3="0.0025"
                           yFract="0.00029621"
                           z3="8.60811"
                           zFract="0.38740369"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11163"
                           xFract="0.25019313"
                           y3="0.01169"
                           yFract="0.00138507"
                           z3="4.20809"
                           zFract="0.18938299"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0754"
                           xFract="0.24590047"
                           y3="2.10897"
                           yFract="0.24987796"
                           z3="6.36773"
                           zFract="0.28657651"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10246"
                           xFract="0.24910664"
                           y3="6.3539"
                           yFract="0.75283175"
                           z3="6.30916"
                           zFract="0.28394059"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20912"
                           xFract="0.4987109"
                           y3="2.0777"
                           yFract="0.24617299"
                           z3="4.2264"
                           zFract="0.19020702"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.28353"
                           xFract="0.50752725"
                           y3="6.35149"
                           yFract="0.75254621"
                           z3="8.46246"
                           zFract="0.38084878"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03068"
                           xFract="-0.00363507"
                           y3="0.06504"
                           yFract="0.00770616"
                           z3="6.40048"
                           zFract="0.28805041"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2286"
                           xFract="0.50101896"
                           y3="0.01814"
                           yFract="0.00214929"
                           z3="6.35613"
                           zFract="0.28605446"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21075"
                           xFract="0.49890403"
                           y3="4.20082"
                           yFract="0.49772749"
                           z3="6.34257"
                           zFract="0.28544419"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24043"
                           xFract="0.50242062"
                           y3="2.06187"
                           yFract="0.24429739"
                           z3="8.49169"
                           zFract="0.38216427"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03845"
                           xFract="0.00455569"
                           y3="6.36336"
                           yFract="0.75395261"
                           z3="4.20707"
                           zFract="0.18933708"/>
                     <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="-0.03938"
                           xFract="-0.00466588"
                           y3="2.14413"
                           yFract="0.25404384"
                           z3="6.2265"
                           zFract="0.28022052"/>
                     <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="2.09937"
                           xFract="0.24874052"
                           y3="-0.07164"
                           yFract="-0.00848815"
                           z3="6.29412"
                           zFract="0.28326373"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01100118"
                           y3="0.01708"
                           yFract="0.0020237"
                           z3="4.19225"
                           zFract="0.18867012"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10203"
                           xFract="0.01208886"
                           y3="-0.04243"
                           yFract="-0.00502725"
                           z3="8.50242"
                           zFract="0.38264716"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.12543"
                           xFract="0.2518282"
                           y3="2.20311"
                           yFract="0.26103199"
                           z3="4.30136"
                           zFract="0.19358056"/>
                     <atom elementType="O"
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                           x3="2.09715"
                           xFract="0.24847749"
                           y3="2.1023"
                           yFract="0.24908768"
                           z3="8.50184"
                           zFract="0.38262106"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.27194"
                           xFract="0.50615403"
                           y3="2.11282"
                           yFract="0.25033412"
                           z3="6.39315"
                           zFract="0.28772052"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74914929"
                           y3="0.02335"
                           yFract="0.00276659"
                           z3="6.16679"
                           zFract="0.2775333"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a62" 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="2.02594"
                           xFract="0.24004028"
                           y3="6.40559"
                           yFract="0.75895616"
                           z3="10.05364"
                           zFract="0.45245905"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2238"
                           xFract="0.50045024"
                           y3="6.3373"
                           yFract="0.75086493"
                           z3="4.20371"
                           zFract="0.18918587"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32022"
                           xFract="0.74884123"
                           y3="0.01039"
                           yFract="0.00123104"
                           z3="4.17263"
                           zFract="0.18778713"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35364"
                           xFract="0.75280095"
                           y3="2.09737"
                           yFract="0.24850355"
                           z3="6.3487"
                           zFract="0.28572007"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.06735"
                           xFract="0.24494668"
                           y3="0.06144"
                           yFract="0.00727962"
                           z3="8.45013"
                           zFract="0.38029388"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04681"
                           xFract="-0.00554621"
                           y3="6.33646"
                           yFract="0.7507654"
                           z3="8.45844"
                           zFract="0.38066787"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11712"
                           xFract="0.2508436"
                           y3="4.23421"
                           yFract="0.50168365"
                           z3="4.22517"
                           zFract="0.19015167"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32782"
                           xFract="0.74974171"
                           y3="4.21812"
                           yFract="0.49977725"
                           z3="4.21492"
                           zFract="0.18969037"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00845"
                           xFract="0.00100118"
                           y3="2.10329"
                           yFract="0.24920498"
                           z3="4.19658"
                           zFract="0.18886499"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08676"
                           xFract="0.24724645"
                           y3="4.16464"
                           yFract="0.49344076"
                           z3="8.46142"
                           zFract="0.38080198"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35237"
                           xFract="0.75265047"
                           y3="4.19707"
                           yFract="0.49728318"
                           z3="8.41329"
                           zFract="0.37863591"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01564"
                           xFract="0.00185308"
                           y3="4.19834"
                           yFract="0.49743365"
                           z3="6.34901"
                           zFract="0.28573402"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33256"
                           xFract="0.75030332"
                           y3="6.38161"
                           yFract="0.75611493"
                           z3="6.2983"
                           zFract="0.28345185"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00274"
                           xFract="-0.00032464"
                           y3="2.09529"
                           yFract="0.24825711"
                           z3="8.62764"
                           zFract="0.38828263"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.36969"
                           xFract="0.75470261"
                           y3="-0.0011"
                           yFract="-0.00013033"
                           z3="8.60708"
                           zFract="0.38735734"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11131"
                           xFract="0.25015521"
                           y3="0.01211"
                           yFract="0.00143483"
                           z3="4.21093"
                           zFract="0.1895108"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0759"
                           xFract="0.24595972"
                           y3="2.11161"
                           yFract="0.25019076"
                           z3="6.37315"
                           zFract="0.28682043"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10148"
                           xFract="0.24899052"
                           y3="6.35599"
                           yFract="0.75307938"
                           z3="6.31366"
                           zFract="0.28414311"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20965"
                           xFract="0.4987737"
                           y3="2.08013"
                           yFract="0.2464609"
                           z3="4.22726"
                           zFract="0.19024572"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2812"
                           xFract="0.50725118"
                           y3="6.35423"
                           yFract="0.75287085"
                           z3="8.46976"
                           zFract="0.38117732"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03127"
                           xFract="-0.00370498"
                           y3="0.06598"
                           yFract="0.00781754"
                           z3="6.40281"
                           zFract="0.28815527"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23068"
                           xFract="0.5012654"
                           y3="0.01862"
                           yFract="0.00220616"
                           z3="6.35803"
                           zFract="0.28613996"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20899"
                           xFract="0.4986955"
                           y3="4.20246"
                           yFract="0.4979218"
                           z3="6.3490"
                           zFract="0.28573357"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23772"
                           xFract="0.50209953"
                           y3="2.06289"
                           yFract="0.24441825"
                           z3="8.4957"
                           zFract="0.38234473"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03535"
                           xFract="0.00418839"
                           y3="6.36145"
                           yFract="0.7537263"
                           z3="4.2095"
                           zFract="0.18944644"/>
                     <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="-0.0407"
                           xFract="-0.00482227"
                           y3="2.14585"
                           yFract="0.25424763"
                           z3="6.22668"
                           zFract="0.28022862"/>
                     <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="2.09961"
                           xFract="0.24876896"
                           y3="-0.07515"
                           yFract="-0.00890403"
                           z3="6.30091"
                           zFract="0.28356931"/>
                     <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="-0.0940"
                           xFract="-0.01113744"
                           y3="0.01668"
                           yFract="0.0019763"
                           z3="4.19415"
                           zFract="0.18875563"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10239"
                           xFract="0.01213152"
                           y3="-0.04297"
                           yFract="-0.00509123"
                           z3="8.50455"
                           zFract="0.38274302"/>
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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="0.2519372"
                           y3="2.20539"
                           yFract="0.26130213"
                           z3="4.30403"
                           zFract="0.19370072"/>
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                           xFract="0.24815995"
                           y3="2.10288"
                           yFract="0.2491564"
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                           zFract="0.38273537"/>
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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="0.50669313"
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                           yFract="0.25037559"
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                           zFract="0.28783663"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
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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="0.23994787"
                           y3="6.40297"
                           yFract="0.75864573"
                           z3="10.05672"
                           zFract="0.45259766"/>
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                           xFract="0.50041114"
                           y3="6.33788"
                           yFract="0.75093365"
                           z3="4.20492"
                           zFract="0.18924032"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32048"
                           xFract="0.74887204"
                           y3="0.01033"
                           yFract="0.00122393"
                           z3="4.17374"
                           zFract="0.18783708"/>
                     <atom elementType="Ni"
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                           x3="6.35364"
                           xFract="0.75280095"
                           y3="2.09887"
                           yFract="0.24868128"
                           z3="6.34978"
                           zFract="0.28576868"/>
                     <atom elementType="Ni"
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                           x3="2.06755"
                           xFract="0.24497038"
                           y3="0.06062"
                           yFract="0.00718246"
                           z3="8.45087"
                           zFract="0.38032718"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04612"
                           xFract="-0.00546445"
                           y3="6.33577"
                           yFract="0.75068365"
                           z3="8.45994"
                           zFract="0.38073537"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11714"
                           xFract="0.25084597"
                           y3="4.23466"
                           yFract="0.50173697"
                           z3="4.22545"
                           zFract="0.19016427"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32738"
                           xFract="0.74968957"
                           y3="4.21797"
                           yFract="0.49975948"
                           z3="4.21513"
                           zFract="0.18969982"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00871"
                           xFract="0.00103199"
                           y3="2.10365"
                           yFract="0.24924763"
                           z3="4.19699"
                           zFract="0.18888344"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08635"
                           xFract="0.24719787"
                           y3="4.16545"
                           yFract="0.49353673"
                           z3="8.46326"
                           zFract="0.38088479"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35291"
                           xFract="0.75271445"
                           y3="4.1981"
                           yFract="0.49740521"
                           z3="8.41516"
                           zFract="0.37872007"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01492"
                           xFract="0.00176777"
                           y3="4.19877"
                           yFract="0.4974846"
                           z3="6.34994"
                           zFract="0.28577588"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.33189"
                           xFract="0.75022393"
                           y3="6.38125"
                           yFract="0.75607227"
                           z3="6.29826"
                           zFract="0.28345005"/>
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                           id="a22"
                           x3="-0.00287"
                           xFract="-0.00034005"
                           y3="2.09503"
                           yFract="0.2482263"
                           z3="8.62812"
                           zFract="0.38830423"/>
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                           id="a23"
                           x3="6.36995"
                           xFract="0.75473341"
                           y3="-0.00047"
                           yFract="-0.00005569"
                           z3="8.60769"
                           zFract="0.38738479"/>
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                           id="a24"
                           x3="2.11144"
                           xFract="0.25017062"
                           y3="0.01218"
                           yFract="0.00144313"
                           z3="4.21285"
                           zFract="0.18959721"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0767"
                           xFract="0.2460545"
                           y3="2.11169"
                           yFract="0.25020024"
                           z3="6.37449"
                           zFract="0.28688074"/>
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                           id="a28"
                           x3="2.1015"
                           xFract="0.24899289"
                           y3="6.35609"
                           yFract="0.75309123"
                           z3="6.31421"
                           zFract="0.28416787"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="4.20982"
                           xFract="0.49879384"
                           y3="2.08124"
                           yFract="0.24659242"
                           z3="4.22766"
                           zFract="0.19026373"/>
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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="a32"
                           x3="4.2805"
                           xFract="0.50716825"
                           y3="6.3540"
                           yFract="0.7528436"
                           z3="8.47222"
                           zFract="0.38128803"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.03136"
                           xFract="-0.00371564"
                           y3="0.06671"
                           yFract="0.00790403"
                           z3="6.40348"
                           zFract="0.28818542"/>
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                           x3="4.23031"
                           xFract="0.50122156"
                           y3="0.01906"
                           yFract="0.00225829"
                           z3="6.35903"
                           zFract="0.28618497"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20861"
                           xFract="0.49865047"
                           y3="4.20385"
                           yFract="0.49808649"
                           z3="6.35127"
                           zFract="0.28583573"/>
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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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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="4.2372"
                           xFract="0.50203791"
                           y3="2.06205"
                           yFract="0.24431872"
                           z3="8.49725"
                           zFract="0.38241449"/>
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                           x3="0.0346"
                           xFract="0.00409953"
                           y3="6.3607"
                           yFract="0.75363744"
                           z3="4.20994"
                           zFract="0.18946625"/>
                     <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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                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
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                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
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                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
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                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
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                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
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                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.0181"
                           xFract="0.23911137"
                           y3="6.37933"
                           yFract="0.75584479"
                           z3="10.08437"
                           zFract="0.45384203"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22053"
                           xFract="0.5000628"
                           y3="6.34312"
                           yFract="0.7515545"
                           z3="4.21578"
                           zFract="0.18972907"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32279"
                           xFract="0.74914573"
                           y3="0.00982"
                           yFract="0.00116351"
                           z3="4.18381"
                           zFract="0.18829028"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35362"
                           xFract="0.75279858"
                           y3="2.11238"
                           yFract="0.25028199"
                           z3="6.35948"
                           zFract="0.28620522"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.06941"
                           xFract="0.24519076"
                           y3="0.05321"
                           yFract="0.0063045"
                           z3="8.45755"
                           zFract="0.38062781"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.03984"
                           xFract="-0.00472038"
                           y3="6.32953"
                           yFract="0.74994431"
                           z3="8.47345"
                           zFract="0.38134338"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11735"
                           xFract="0.25087085"
                           y3="4.2387"
                           yFract="0.50221564"
                           z3="4.22798"
                           zFract="0.19027813"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32337"
                           xFract="0.74921445"
                           y3="4.21657"
                           yFract="0.4995936"
                           z3="4.21697"
                           zFract="0.18978263"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01103"
                           xFract="0.00130687"
                           y3="2.10686"
                           yFract="0.24962796"
                           z3="4.20064"
                           zFract="0.1890477"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08266"
                           xFract="0.24676066"
                           y3="4.17276"
                           yFract="0.49440284"
                           z3="8.47981"
                           zFract="0.38162961"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35774"
                           xFract="0.75328673"
                           y3="4.20734"
                           yFract="0.4985"
                           z3="8.43192"
                           zFract="0.37947435"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00846"
                           xFract="0.00100237"
                           y3="4.20264"
                           yFract="0.49794313"
                           z3="6.3583"
                           zFract="0.28615212"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32588"
                           xFract="0.74951185"
                           y3="6.37801"
                           yFract="0.75568839"
                           z3="6.29785"
                           zFract="0.28343159"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00401"
                           xFract="-0.00047512"
                           y3="2.09266"
                           yFract="0.2479455"
                           z3="8.63243"
                           zFract="0.3884982"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37229"
                           xFract="0.75501066"
                           y3="0.00521"
                           yFract="0.0006173"
                           z3="8.61318"
                           zFract="0.38763186"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11264"
                           xFract="0.2503128"
                           y3="0.01286"
                           yFract="0.0015237"
                           z3="4.23017"
                           zFract="0.19037669"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08398"
                           xFract="0.24691706"
                           y3="2.11247"
                           yFract="0.25029265"
                           z3="6.38654"
                           zFract="0.28742304"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1017"
                           xFract="0.24901659"
                           y3="6.35696"
                           yFract="0.75319431"
                           z3="6.31919"
                           zFract="0.28439199"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21142"
                           xFract="0.49898341"
                           y3="2.09125"
                           yFract="0.24777844"
                           z3="4.23122"
                           zFract="0.19042394"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27425"
                           xFract="0.50642773"
                           y3="6.35194"
                           yFract="0.75259953"
                           z3="8.49436"
                           zFract="0.38228443"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.03219"
                           xFract="-0.00381398"
                           y3="0.07322"
                           yFract="0.00867536"
                           z3="6.40951"
                           zFract="0.2884568"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22702"
                           xFract="0.50083175"
                           y3="0.02296"
                           yFract="0.00272038"
                           z3="6.36806"
                           zFract="0.28659136"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20522"
                           xFract="0.49824882"
                           y3="4.21637"
                           yFract="0.49956991"
                           z3="6.37171"
                           zFract="0.28675563"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23247"
                           xFract="0.50147749"
                           y3="2.05452"
                           yFract="0.24342654"
                           z3="8.51121"
                           zFract="0.38304275"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02777"
                           xFract="0.00329028"
                           y3="6.35394"
                           yFract="0.75283649"
                           z3="4.2139"
                           zFract="0.18964446"/>
                     <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="-0.04904"
                           xFract="-0.00581043"
                           y3="2.14727"
                           yFract="0.25441588"
                           z3="6.23517"
                           zFract="0.28061071"/>
                     <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="2.10603"
                           xFract="0.24952962"
                           y3="-0.0785"
                           yFract="-0.00930095"
                           z3="6.33343"
                           zFract="0.28503285"/>
                     <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="-0.09904"
                           xFract="-0.0117346"
                           y3="0.01511"
                           yFract="0.00179028"
                           z3="4.2077"
                           zFract="0.18936544"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08312"
                           xFract="0.00984834"
                           y3="-0.04417"
                           yFract="-0.00523341"
                           z3="8.51459"
                           zFract="0.38319487"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.25181517"
                           y3="2.21276"
                           yFract="0.26217536"
                           z3="4.31969"
                           zFract="0.19440549"/>
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                           xFract="0.24778318"
                           y3="2.10569"
                           yFract="0.24948934"
                           z3="8.52377"
                           zFract="0.38360801"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.28924"
                           xFract="0.50820379"
                           y3="2.11131"
                           yFract="0.25015521"
                           z3="6.40857"
                           zFract="0.28841449"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74885071"
                           y3="0.01224"
                           yFract="0.00145024"
                           z3="6.19028"
                           zFract="0.27859046"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.30849"
                           xFract="0.5104846"
                           y3="-0.11603"
                           yFract="-0.01374763"
                           z3="4.17901"
                           zFract="0.18807426"/>
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                           x3="4.07231"
                           xFract="0.48250118"
                           y3="-0.05856"
                           yFract="-0.00693839"
                           z3="8.54872"
                           zFract="0.38473087"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31955"
                           xFract="0.74876185"
                           y3="2.14573"
                           yFract="0.25423341"
                           z3="4.2615"
                           zFract="0.19178668"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.35928"
                           xFract="0.75346919"
                           y3="2.05333"
                           yFract="0.24328555"
                           z3="8.48429"
                           zFract="0.38183123"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a62" 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="2.01953"
                           xFract="0.23928081"
                           y3="6.38414"
                           yFract="0.75641469"
                           z3="10.07693"
                           zFract="0.4535072"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22159"
                           xFract="0.50018839"
                           y3="6.34065"
                           yFract="0.75126185"
                           z3="4.21292"
                           zFract="0.18960036"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32165"
                           xFract="0.74901066"
                           y3="0.0124"
                           yFract="0.00146919"
                           z3="4.18228"
                           zFract="0.18822142"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35432"
                           xFract="0.75288152"
                           y3="2.10607"
                           yFract="0.24953436"
                           z3="6.35666"
                           zFract="0.28607831"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.06767"
                           xFract="0.2449846"
                           y3="0.05642"
                           yFract="0.00668483"
                           z3="8.4568"
                           zFract="0.38059406"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.04386"
                           xFract="-0.00519668"
                           y3="6.33295"
                           yFract="0.75034953"
                           z3="8.46992"
                           zFract="0.38118452"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11615"
                           xFract="0.25072867"
                           y3="4.23698"
                           yFract="0.50201185"
                           z3="4.22821"
                           zFract="0.19028848"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32501"
                           xFract="0.74940877"
                           y3="4.21626"
                           yFract="0.49955687"
                           z3="4.21757"
                           zFract="0.18980963"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00978"
                           xFract="0.00115877"
                           y3="2.1055"
                           yFract="0.24946682"
                           z3="4.19788"
                           zFract="0.18892349"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08389"
                           xFract="0.2469064"
                           y3="4.16852"
                           yFract="0.49390047"
                           z3="8.47639"
                           zFract="0.3814757"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.35454"
                           xFract="0.75290758"
                           y3="4.2038"
                           yFract="0.49808057"
                           z3="8.42874"
                           zFract="0.37933123"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01042"
                           xFract="0.0012346"
                           y3="4.20244"
                           yFract="0.49791943"
                           z3="6.35607"
                           zFract="0.28605176"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32791"
                           xFract="0.74975237"
                           y3="6.37859"
                           yFract="0.75575711"
                           z3="6.30276"
                           zFract="0.28365257"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00439"
                           xFract="-0.00052014"
                           y3="2.09346"
                           yFract="0.24804028"
                           z3="8.63315"
                           zFract="0.3885306"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3709"
                           xFract="0.75484597"
                           y3="0.00255"
                           yFract="0.00030213"
                           z3="8.61328"
                           zFract="0.38763636"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11228"
                           xFract="0.25027014"
                           y3="0.01306"
                           yFract="0.00154739"
                           z3="4.22493"
                           zFract="0.19014086"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0813"
                           xFract="0.24659953"
                           y3="2.1129"
                           yFract="0.2503436"
                           z3="6.38315"
                           zFract="0.28727048"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10091"
                           xFract="0.24892299"
                           y3="6.35669"
                           yFract="0.75316232"
                           z3="6.31748"
                           zFract="0.28431503"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21096"
                           xFract="0.49892891"
                           y3="2.08812"
                           yFract="0.24740758"
                           z3="4.23099"
                           zFract="0.19041359"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.27862"
                           xFract="0.5069455"
                           y3="6.35188"
                           yFract="0.75259242"
                           z3="8.48914"
                           zFract="0.3820495"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="-0.03277"
                           xFract="-0.0038827"
                           y3="0.07008"
                           yFract="0.00830332"
                           z3="6.40809"
                           zFract="0.28839289"/>
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                           id="a35"
                           x3="4.22943"
                           xFract="0.5011173"
                           y3="0.02117"
                           yFract="0.00250829"
                           z3="6.3660"
                           zFract="0.28649865"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20676"
                           xFract="0.49843128"
                           y3="4.21111"
                           yFract="0.49894668"
                           z3="6.36633"
                           zFract="0.2865135"/>
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                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a39"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23468"
                           xFract="0.50173934"
                           y3="2.05727"
                           yFract="0.24375237"
                           z3="8.50776"
                           zFract="0.38288749"/>
                     <atom elementType="Zn"
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                           x3="0.03106"
                           xFract="0.00368009"
                           y3="6.35787"
                           yFract="0.75330213"
                           z3="4.21259"
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                           xFract="0.0000"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00544905"
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                           yFract="0.25457583"
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                           zFract="0.28055221"/>
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                           xFract="0.2500"
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                           yFract="0.0000"
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                           yFract="0.0000"
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                     <bond atomRefs2="a2 a77" order="S"/>
                     <bond atomRefs2="a2 a73" order="S"/>
                     <bond atomRefs2="a2 a80" order="S"/>
                     <bond atomRefs2="a3 a59" order="S"/>
                     <bond atomRefs2="a3 a54" order="S"/>
                     <bond atomRefs2="a3 a56" order="S"/>
                     <bond atomRefs2="a4 a54" order="S"/>
                     <bond atomRefs2="a4 a57" order="S"/>
                     <bond atomRefs2="a4 a60" order="S"/>
                     <bond atomRefs2="a4 a55" order="S"/>
                     <bond atomRefs2="a5 a60" order="S"/>
                     <bond atomRefs2="a5 a61" order="S"/>
                     <bond atomRefs2="a5 a55" order="S"/>
                     <bond atomRefs2="a5 a53" order="S"/>
                     <bond atomRefs2="a5 a75" order="S"/>
                     <bond atomRefs2="a6 a51" order="S"/>
                     <bond atomRefs2="a6 a45" order="S"/>
                     <bond atomRefs2="a6 a48" order="S"/>
                     <bond atomRefs2="a6 a58" order="S"/>
                     <bond atomRefs2="a7 a63" order="S"/>
                     <bond atomRefs2="a7 a68" order="S"/>
                     <bond atomRefs2="a8 a70" order="S"/>
                     <bond atomRefs2="a8 a67" order="S"/>
                     <bond atomRefs2="a8 a64" order="S"/>
                     <bond atomRefs2="a8 a50" order="S"/>
                     <bond atomRefs2="a8 a77" order="S"/>
                     <bond atomRefs2="a9 a67" order="S"/>
                     <bond atomRefs2="a9 a66" order="S"/>
                     <bond atomRefs2="a9 a62" order="S"/>
                     <bond atomRefs2="a9 a64" order="S"/>
                     <bond atomRefs2="a9 a42" order="S"/>
                     <bond atomRefs2="a10 a52" order="S"/>
                     <bond atomRefs2="a10 a56" order="S"/>
                     <bond atomRefs2="a10 a59" order="S"/>
                     <bond atomRefs2="a10 a76" order="S"/>
                     <bond atomRefs2="a10 a49" order="S"/>
                     <bond atomRefs2="a11 a75" order="S"/>
                     <bond atomRefs2="a11 a80" order="S"/>
                     <bond atomRefs2="a11 a77" order="S"/>
                     <bond atomRefs2="a11 a74" order="S"/>
                     <bond atomRefs2="a11 a60" order="S"/>
                     <bond atomRefs2="a12 a69" order="S"/>
                     <bond atomRefs2="a12 a64" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a66" order="S"/>
                     <bond atomRefs2="a12 a49" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a76" order="S"/>
                     <bond atomRefs2="a13 a70" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a69" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a62" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a72" order="S"/>
                     <bond atomRefs2="a14 a52" order="S"/>
                     <bond atomRefs2="a14 a57" order="S"/>
                     <bond atomRefs2="a14 a56" order="S"/>
                     <bond atomRefs2="a14 a54" order="S"/>
                     <bond atomRefs2="a14 a44" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a42" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a67" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a71" order="S"/>
                     <bond atomRefs2="a16 a65" order="S"/>
                     <bond atomRefs2="a16 a68" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a51" order="S"/>
                     <bond atomRefs2="a16 a78" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a79" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a69" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a75" order="S"/>
                     <bond atomRefs2="a18 a81" order="S"/>
                     <bond atomRefs2="a18 a78" order="S"/>
                     <bond atomRefs2="a18 a61" order="S"/>
                     <bond atomRefs2="a19 a63" order="S"/>
                     <bond atomRefs2="a19 a68" order="S"/>
                     <bond atomRefs2="a19 a65" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a80" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a79" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a27 a43" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a78" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a62" 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 0.000 0.003 0.002 0.001 0.007 0.005 0.007 -0.001 0.007 0.002 0.000 -0.001 -0.000 0.000 0.003 0.005 0.000 0.000 -0.000 0.001 0.007 0.004 0.003 0.005 0.001 0.005 -0.003 -0.002 0.004 0.005 0.006 0.005 -0.001 -0.000 -0.001 0.011 0.003 0.001 0.000 0.006 -0.000 0.002 -0.004 0.000 0.003 -0.003 0.002 0.004 0.001 0.003 0.002 0.002 -0.001 0.002 0.006 0.000 0.002 0.006 0.004 0.001 0.001 0.002 0.007 0.003 0.005 0.013 0.001 0.004 0.007 0.006 0.005 0.002 0.007 0.008 0.002 0.012 0.001 0.005 0.004 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 -0.001 0.003 0.008 -0.003 0.008 0.011 0.005 -0.004 0.010 0.001 -0.000 -0.002 -0.001 0.000 0.003 0.007 0.000 0.001 -0.000 0.000 0.005 0.002 0.003 0.007 0.002 0.002 -0.000 -0.000 0.006 0.006 0.008 0.003 -0.001 0.000 -0.000 0.011 0.004 -0.000 -0.002 0.008 -0.061 -0.014 -0.088 -0.019 0.004 -0.063 -0.007 0.014 -0.112 -0.005 0.030 -0.025 0.022 -0.001 0.064 -0.047 -0.002 0.021 0.025 -0.007 -0.024 0.040 0.066 -0.016 0.083 0.123 -0.001 0.052 0.049 0.032 0.062 -0.001 0.106 0.084 0.014 0.077 0.006 0.037 0.042 0.024</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.077 1.073 -1.113 1.266 1.117 1.280 1.300 1.230 1.419 1.352 -0.000 -0.001 -0.000 0.000 0.001 0.002 -0.000 0.000 -0.000 -0.000 -0.323 -0.298 -0.100 -0.375 -0.535 -0.399 -0.388 0.493 -0.258 -0.504 0.006 -0.001 -0.004 -0.000 0.000 0.012 0.007 -0.008 -0.005 0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.076 1.079 -1.104 1.264 1.132 1.297 1.313 1.225 1.435 1.355 -0.001 -0.004 -0.002 0.001 0.008 0.014 0.000 0.001 -0.001 0.001 -0.312 -0.292 -0.093 -0.362 -0.532 -0.391 -0.392 0.490 -0.248 -0.494 0.020 0.006 -0.006 0.000 -0.001 0.034 0.014 -0.007 -0.006 0.025 -0.062 -0.012 -0.092 -0.018 0.007 -0.066 -0.004 0.017 -0.111 -0.002 0.032 -0.023 0.021 0.001 0.070 -0.046 -0.000 0.027 0.029 -0.007 -0.023 0.041 0.072 -0.012 0.088 0.136 0.000 0.055 0.056 0.039 0.067 0.001 0.114 0.092 0.016 0.089 0.007 0.042 0.046 0.027</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.227</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.694</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">7.333</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">8.255</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.93143681</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.92195940</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.92669811</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6231</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3102141E-02</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="2.01953"
                        xFract="0.23928081"
                        y3="6.38414"
                        yFract="0.75641469"
                        z3="10.07693"
                        zFract="0.4535072"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.22159"
                        xFract="0.50018839"
                        y3="6.34065"
                        yFract="0.75126185"
                        z3="4.21292"
                        zFract="0.18960036"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.32165"
                        xFract="0.74901066"
                        y3="0.0124"
                        yFract="0.00146919"
                        z3="4.18228"
                        zFract="0.18822142"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.35432"
                        xFract="0.75288152"
                        y3="2.10607"
                        yFract="0.24953436"
                        z3="6.35666"
                        zFract="0.28607831"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.06767"
                        xFract="0.2449846"
                        y3="0.05642"
                        yFract="0.00668483"
                        z3="8.4568"
                        zFract="0.38059406"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-0.04386"
                        xFract="-0.00519668"
                        y3="6.33295"
                        yFract="0.75034953"
                        z3="8.46992"
                        zFract="0.38118452"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.11615"
                        xFract="0.25072867"
                        y3="4.23698"
                        yFract="0.50201185"
                        z3="4.22821"
                        zFract="0.19028848"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.32501"
                        xFract="0.74940877"
                        y3="4.21626"
                        yFract="0.49955687"
                        z3="4.21757"
                        zFract="0.18980963"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.00978"
                        xFract="0.00115877"
                        y3="2.1055"
                        yFract="0.24946682"
                        z3="4.19788"
                        zFract="0.18892349"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.08389"
                        xFract="0.2469064"
                        y3="4.16852"
                        yFract="0.49390047"
                        z3="8.47639"
                        zFract="0.3814757"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.35454"
                        xFract="0.75290758"
                        y3="4.2038"
                        yFract="0.49808057"
                        z3="8.42874"
                        zFract="0.37933123"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="0.01042"
                        xFract="0.0012346"
                        y3="4.20244"
                        yFract="0.49791943"
                        z3="6.35607"
                        zFract="0.28605176"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="6.32791"
                        xFract="0.74975237"
                        y3="6.37859"
                        yFract="0.75575711"
                        z3="6.30276"
                        zFract="0.28365257"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-0.00439"
                        xFract="-0.00052014"
                        y3="2.09346"
                        yFract="0.24804028"
                        z3="8.63315"
                        zFract="0.3885306"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3709"
                        xFract="0.75484597"
                        y3="0.00255"
                        yFract="0.00030213"
                        z3="8.61328"
                        zFract="0.38763636"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.11228"
                        xFract="0.25027014"
                        y3="0.01306"
                        yFract="0.00154739"
                        z3="4.22493"
                        zFract="0.19014086"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.0813"
                        xFract="0.24659953"
                        y3="2.1129"
                        yFract="0.2503436"
                        z3="6.38315"
                        zFract="0.28727048"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.10091"
                        xFract="0.24892299"
                        y3="6.35669"
                        yFract="0.75316232"
                        z3="6.31748"
                        zFract="0.28431503"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.21096"
                        xFract="0.49892891"
                        y3="2.08812"
                        yFract="0.24740758"
                        z3="4.23099"
                        zFract="0.19041359"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
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      </module>
   </module>
</module>
