<?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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                        id="a1"
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.37981999"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="0.0000"
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                        id="a14"
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                        yFract="0.0000"
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        xFract="0.5000"
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                        yFract="0.5000"
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                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a21"
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
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                        y3="6.3300"
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                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        yFract="0.7500"
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                        zFract="0.09495"/>
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                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.18991"/>
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                        y3="2.1100"
                        yFract="0.2500"
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                  <bond atomRefs2="a37 a80" order="S"/>
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                  <bond atomRefs2="a39 a73" order="S"/>
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                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
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               </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>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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            </module>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
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                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a41 a76" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" 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.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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                           id="a1"
                           x3="2.10906"
                           xFract="0.24988863"
                           y3="6.31659"
                           yFract="0.74841114"
                           z3="9.4304"
                           zFract="0.42441044"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33036"
                           xFract="0.75004265"
                           y3="-0.00507"
                           yFract="-0.00060071"
                           z3="4.19877"
                           zFract="0.18896355"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21883"
                           xFract="0.49986137"
                           y3="6.33266"
                           yFract="0.75031517"
                           z3="4.20686"
                           zFract="0.18932763"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09894"
                           xFract="0.24868957"
                           y3="2.11824"
                           yFract="0.2509763"
                           z3="6.33437"
                           zFract="0.28507516"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08652"
                           xFract="0.24721801"
                           y3="4.14496"
                           yFract="0.491109"
                           z3="8.44097"
                           zFract="0.37988164"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33558"
                           xFract="0.75066114"
                           y3="0.0058"
                           yFract="0.0006872"
                           z3="8.43575"
                           zFract="0.37964671"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09631"
                           xFract="0.24837796"
                           y3="4.21997"
                           yFract="0.49999645"
                           z3="4.21899"
                           zFract="0.18987354"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00261"
                           xFract="0.00030924"
                           y3="2.11859"
                           yFract="0.25101777"
                           z3="8.43082"
                           zFract="0.37942484"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22206"
                           xFract="0.50024408"
                           y3="0.00592"
                           yFract="0.00070142"
                           z3="6.31792"
                           zFract="0.28433483"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.00181"
                           xFract="-0.00021445"
                           y3="0.01059"
                           yFract="0.00125474"
                           z3="6.31206"
                           zFract="0.28407111"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2110"
                           xFract="0.49893365"
                           y3="2.10539"
                           yFract="0.24945379"
                           z3="4.21011"
                           zFract="0.1894739"/>
                     <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="-0.08054"
                           xFract="-0.00954265"
                           y3="6.31764"
                           yFract="0.74853555"
                           z3="8.39383"
                           zFract="0.37776013"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3437"
                           xFract="0.75162322"
                           y3="4.23038"
                           yFract="0.50122986"
                           z3="4.2273"
                           zFract="0.19024752"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.30102"
                           xFract="0.50959953"
                           y3="6.32168"
                           yFract="0.74901422"
                           z3="8.4037"
                           zFract="0.37820432"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10805"
                           xFract="0.24976896"
                           y3="0.00028"
                           yFract="0.00003318"
                           z3="4.20787"
                           zFract="0.18937309"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00324"
                           xFract="0.00038389"
                           y3="2.1156"
                           yFract="0.25066351"
                           z3="4.21535"
                           zFract="0.18970972"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00779"
                           xFract="0.00092299"
                           y3="4.21421"
                           yFract="0.49931398"
                           z3="6.33562"
                           zFract="0.28513141"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0005"
                           xFract="0.00005924"
                           y3="6.32459"
                           yFract="0.749359"
                           z3="4.21327"
                           zFract="0.18961611"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3409"
                           xFract="0.75129147"
                           y3="2.11131"
                           yFract="0.25015521"
                           z3="6.33678"
                           zFract="0.28518362"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2188"
                           xFract="0.49985782"
                           y3="2.11441"
                           yFract="0.25052251"
                           z3="8.44253"
                           zFract="0.37995185"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33864"
                           xFract="0.7510237"
                           y3="4.21211"
                           yFract="0.49906517"
                           z3="8.43663"
                           zFract="0.37968632"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33988"
                           xFract="0.75117062"
                           y3="6.32866"
                           yFract="0.74984123"
                           z3="6.32791"
                           zFract="0.28478443"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10005"
                           xFract="0.24882109"
                           y3="6.32035"
                           yFract="0.74885664"
                           z3="6.24059"
                           zFract="0.28085464"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21588"
                           xFract="0.49951185"
                           y3="4.21345"
                           yFract="0.49922393"
                           z3="6.32838"
                           zFract="0.28480558"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.10332"
                           xFract="0.24920853"
                           y3="0.10143"
                           yFract="0.01201777"
                           z3="8.41734"
                           zFract="0.37881818"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02216"
                           xFract="0.00262559"
                           y3="2.0761"
                           yFract="0.24598341"
                           z3="6.33696"
                           zFract="0.28519172"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.11264"
                           xFract="0.2503128"
                           y3="-0.00708"
                           yFract="-0.00083886"
                           z3="6.35874"
                           zFract="0.28617192"/>
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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="-0.00200829"
                           y3="-0.00039"
                           yFract="-0.00004621"
                           z3="4.22428"
                           zFract="0.19011161"/>
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                           xFract="0.00252488"
                           y3="-0.02338"
                           yFract="-0.00277014"
                           z3="8.45306"
                           zFract="0.38042574"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25080213"
                           y3="2.12133"
                           yFract="0.25134242"
                           z3="4.23525"
                           zFract="0.19060531"/>
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                           x3="2.10384"
                           xFract="0.24927014"
                           y3="2.11709"
                           yFract="0.25084005"
                           z3="8.43984"
                           zFract="0.37983078"/>
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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="4.20165"
                           xFract="0.49782583"
                           y3="2.08864"
                           yFract="0.24746919"
                           z3="6.30722"
                           zFract="0.28385329"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74970379"
                           y3="-0.0027"
                           yFract="-0.00031991"
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                           zFract="0.28499685"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="2.10869"
                           xFract="0.24984479"
                           y3="6.3117"
                           yFract="0.74783175"
                           z3="9.50196"
                           zFract="0.42763096"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32964"
                           xFract="0.74995735"
                           y3="-0.00627"
                           yFract="-0.00074289"
                           z3="4.19178"
                           zFract="0.18864896"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21905"
                           xFract="0.49988744"
                           y3="6.33347"
                           yFract="0.75041114"
                           z3="4.2034"
                           zFract="0.18917192"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09622"
                           xFract="0.2483673"
                           y3="2.11956"
                           yFract="0.2511327"
                           z3="6.33397"
                           zFract="0.28505716"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.07838"
                           xFract="0.24625355"
                           y3="4.12343"
                           yFract="0.48855806"
                           z3="8.44074"
                           zFract="0.37987129"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33773"
                           xFract="0.75091588"
                           y3="0.00897"
                           yFract="0.0010628"
                           z3="8.43672"
                           zFract="0.37969037"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09216"
                           xFract="0.24788626"
                           y3="4.2189"
                           yFract="0.49986967"
                           z3="4.21856"
                           zFract="0.18985419"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00201"
                           xFract="0.00023815"
                           y3="2.12002"
                           yFract="0.2511872"
                           z3="8.4284"
                           zFract="0.37931593"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22186"
                           xFract="0.50022038"
                           y3="0.00726"
                           yFract="0.00086019"
                           z3="6.31517"
                           zFract="0.28421107"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.00154"
                           xFract="-0.00018246"
                           y3="0.01348"
                           yFract="0.00159716"
                           z3="6.30711"
                           zFract="0.28384833"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20763"
                           xFract="0.49853436"
                           y3="2.10339"
                           yFract="0.24921682"
                           z3="4.20608"
                           zFract="0.18929253"/>
                     <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="-0.10294"
                           xFract="-0.01219668"
                           y3="6.3157"
                           yFract="0.74830569"
                           z3="8.37974"
                           zFract="0.37712601"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34752"
                           xFract="0.75207583"
                           y3="4.23327"
                           yFract="0.50157227"
                           z3="4.22869"
                           zFract="0.19031008"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.3235"
                           xFract="0.51226303"
                           y3="6.32001"
                           yFract="0.74881635"
                           z3="8.39165"
                           zFract="0.37766202"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1075"
                           xFract="0.24970379"
                           y3="0.00124"
                           yFract="0.00014692"
                           z3="4.20485"
                           zFract="0.18923717"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0040"
                           xFract="0.00047393"
                           y3="2.1168"
                           yFract="0.25080569"
                           z3="4.21386"
                           zFract="0.18964266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01211"
                           xFract="0.00143483"
                           y3="4.21215"
                           yFract="0.49906991"
                           z3="6.33831"
                           zFract="0.28525248"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00007"
                           xFract="0.00000829"
                           y3="6.32339"
                           yFract="0.74921682"
                           z3="4.21139"
                           zFract="0.1895315"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34411"
                           xFract="0.7516718"
                           y3="2.11098"
                           yFract="0.25011611"
                           z3="6.33881"
                           zFract="0.28527498"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21987"
                           xFract="0.4999846"
                           y3="2.1157"
                           yFract="0.25067536"
                           z3="8.44277"
                           zFract="0.37996265"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3410"
                           xFract="0.75130332"
                           y3="4.2078"
                           yFract="0.4985545"
                           z3="8.43587"
                           zFract="0.37965212"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34275"
                           xFract="0.75151066"
                           y3="6.32913"
                           yFract="0.74989692"
                           z3="6.32611"
                           zFract="0.28470342"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09709"
                           xFract="0.24847038"
                           y3="6.31849"
                           yFract="0.74863626"
                           z3="6.21698"
                           zFract="0.27979208"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2140"
                           xFract="0.4992891"
                           y3="4.21146"
                           yFract="0.49898815"
                           z3="6.32874"
                           zFract="0.28482178"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.10066"
                           xFract="0.24889336"
                           y3="0.12925"
                           yFract="0.01531398"
                           z3="8.41002"
                           zFract="0.37848875"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02979"
                           xFract="0.00352962"
                           y3="2.06843"
                           yFract="0.24507464"
                           z3="6.34058"
                           zFract="0.28535464"/>
                     <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="2.11342"
                           xFract="0.25040521"
                           y3="-0.00848"
                           yFract="-0.00100474"
                           z3="6.36667"
                           zFract="0.2865288"/>
                     <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="-0.02326"
                           xFract="-0.00275592"
                           y3="-0.00105"
                           yFract="-0.00012441"
                           z3="4.22472"
                           zFract="0.19013141"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02605"
                           xFract="0.00308649"
                           y3="-0.02965"
                           yFract="-0.00351303"
                           z3="8.45782"
                           zFract="0.38063996"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25128081"
                           y3="2.12595"
                           yFract="0.25188981"
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                           zFract="0.19087039"/>
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                           xFract="0.24903081"
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                           yFract="0.25142536"
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                           zFract="0.37986589"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.24660071"
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                           y3="0.0000"
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                           xFract="0.2500"
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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.6">
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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="0.24983175"
                           y3="6.31016"
                           yFract="0.74764929"
                           z3="9.5159"
                           zFract="0.42825833"/>
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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="6.32951"
                           xFract="0.74994194"
                           y3="-0.00672"
                           yFract="-0.00079621"
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                           zFract="0.1885468"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49988626"
                           y3="6.33374"
                           yFract="0.75044313"
                           z3="4.20217"
                           zFract="0.18911656"/>
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                           xFract="0.24824882"
                           y3="2.12017"
                           yFract="0.25120498"
                           z3="6.33408"
                           zFract="0.28506211"/>
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                           xFract="0.24594431"
                           y3="4.11599"
                           yFract="0.48767654"
                           z3="8.44075"
                           zFract="0.37987174"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.33839"
                           xFract="0.75099408"
                           y3="0.00985"
                           yFract="0.00116706"
                           z3="8.43676"
                           zFract="0.37969217"/>
                     <atom elementType="Ni"
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                           x3="2.09076"
                           xFract="0.24772038"
                           y3="4.21869"
                           yFract="0.49984479"
                           z3="4.21843"
                           zFract="0.18984833"/>
                     <atom elementType="Ni"
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                           x3="0.0020"
                           xFract="0.00023697"
                           y3="2.12067"
                           yFract="0.25126422"
                           z3="8.42755"
                           zFract="0.37927768"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2219"
                           xFract="0.50022512"
                           y3="0.00777"
                           yFract="0.00092062"
                           z3="6.31414"
                           zFract="0.28416472"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a15"
                           x3="-0.00156"
                           xFract="-0.00018483"
                           y3="0.0145"
                           yFract="0.00171801"
                           z3="6.30539"
                           zFract="0.28377093"/>
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                           x3="4.20658"
                           xFract="0.49840995"
                           y3="2.1028"
                           yFract="0.24914692"
                           z3="4.20487"
                           zFract="0.18923807"/>
                     <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="-0.11078"
                           xFract="-0.01312559"
                           y3="6.31479"
                           yFract="0.74819787"
                           z3="8.37501"
                           zFract="0.37691314"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="6.34886"
                           xFract="0.7522346"
                           y3="4.23429"
                           yFract="0.50169313"
                           z3="4.22928"
                           zFract="0.19033663"/>
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                           x3="4.33138"
                           xFract="0.51319668"
                           y3="6.31933"
                           yFract="0.74873578"
                           z3="8.38774"
                           zFract="0.37748605"/>
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                           x3="2.1073"
                           xFract="0.24968009"
                           y3="0.00144"
                           yFract="0.00017062"
                           z3="4.20374"
                           zFract="0.18918722"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00429"
                           xFract="0.00050829"
                           y3="2.11728"
                           yFract="0.25086256"
                           z3="4.21338"
                           zFract="0.18962106"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0133"
                           xFract="0.00157583"
                           y3="4.2115"
                           yFract="0.49899289"
                           z3="6.33909"
                           zFract="0.28528758"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.32292"
                           yFract="0.74916114"
                           z3="4.21074"
                           zFract="0.18950225"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3452"
                           xFract="0.75180095"
                           y3="2.11097"
                           yFract="0.25011493"
                           z3="6.33952"
                           zFract="0.28530693"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50000355"
                           y3="2.11614"
                           yFract="0.25072749"
                           z3="8.44294"
                           zFract="0.3799703"/>
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                           x3="6.34184"
                           xFract="0.75140284"
                           y3="4.20661"
                           yFract="0.49841351"
                           z3="8.43559"
                           zFract="0.37963951"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="2.10859"
                           xFract="0.24983294"
                           y3="6.30147"
                           yFract="0.74661967"
                           z3="9.55741"
                           zFract="0.43012646"/>
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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="6.32542"
                           xFract="0.74945735"
                           y3="-0.00694"
                           yFract="-0.00082227"
                           z3="4.17759"
                           zFract="0.18801035"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22257"
                           xFract="0.5003045"
                           y3="6.33403"
                           yFract="0.75047749"
                           z3="4.20136"
                           zFract="0.18908011"/>
                     <atom elementType="Ni"
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                           x3="2.09527"
                           xFract="0.24825474"
                           y3="2.11686"
                           yFract="0.2508128"
                           z3="6.32507"
                           zFract="0.28465662"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.05968"
                           xFract="0.24403791"
                           y3="4.0997"
                           yFract="0.48574645"
                           z3="8.43892"
                           zFract="0.37978938"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34363"
                           xFract="0.75161493"
                           y3="0.02072"
                           yFract="0.00245498"
                           z3="8.4427"
                           zFract="0.3799595"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08523"
                           xFract="0.24706517"
                           y3="4.21213"
                           yFract="0.49906754"
                           z3="4.2152"
                           zFract="0.18970297"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00657"
                           xFract="-0.00077844"
                           y3="2.11832"
                           yFract="0.25098578"
                           z3="8.42583"
                           zFract="0.37920027"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21638"
                           xFract="0.49957109"
                           y3="0.00619"
                           yFract="0.00073341"
                           z3="6.31645"
                           zFract="0.28426868"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00395"
                           xFract="0.00046801"
                           y3="0.01542"
                           yFract="0.00182701"
                           z3="6.30135"
                           zFract="0.28358911"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20029"
                           xFract="0.49766469"
                           y3="2.09881"
                           yFract="0.24867417"
                           z3="4.19588"
                           zFract="0.18883348"/>
                     <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="-0.12759"
                           xFract="-0.0151173"
                           y3="6.31845"
                           yFract="0.74863152"
                           z3="8.35937"
                           zFract="0.37620927"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35331"
                           xFract="0.75276185"
                           y3="4.23851"
                           yFract="0.50219313"
                           z3="4.22832"
                           zFract="0.19029343"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.34735"
                           xFract="0.51508886"
                           y3="6.32071"
                           yFract="0.74889929"
                           z3="8.36914"
                           zFract="0.37664896"/>
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                           id="a22"
                           x3="2.1067"
                           xFract="0.249609"
                           y3="0.00661"
                           yFract="0.00078318"
                           z3="4.20233"
                           zFract="0.18912376"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00448"
                           xFract="0.00053081"
                           y3="2.11797"
                           yFract="0.25094431"
                           z3="4.20986"
                           zFract="0.18946265"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.02834"
                           xFract="0.00335782"
                           y3="4.2078"
                           yFract="0.4985545"
                           z3="6.34703"
                           zFract="0.28564491"/>
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                           id="a30"
                           x3="-0.00417"
                           xFract="-0.00049408"
                           y3="6.32202"
                           yFract="0.7490545"
                           z3="4.20928"
                           zFract="0.18943654"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34985"
                           xFract="0.7523519"
                           y3="2.10784"
                           yFract="0.24974408"
                           z3="6.34205"
                           zFract="0.28542079"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="4.22915"
                           xFract="0.50108412"
                           y3="2.11769"
                           yFract="0.25091114"
                           z3="8.44125"
                           zFract="0.37989424"/>
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                           id="a35"
                           x3="6.34517"
                           xFract="0.75179739"
                           y3="4.19107"
                           yFract="0.49657227"
                           z3="8.4360"
                           zFract="0.37965797"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34783"
                           xFract="0.75211256"
                           y3="6.33333"
                           yFract="0.75039455"
                           z3="6.31606"
                           zFract="0.28425113"/>
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                           x3="2.09158"
                           xFract="0.24781754"
                           y3="6.32018"
                           yFract="0.74883649"
                           z3="6.19053"
                           zFract="0.27860171"/>
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                           x3="4.20784"
                           xFract="0.49855924"
                           y3="4.20853"
                           yFract="0.498641"
                           z3="6.33382"
                           zFract="0.28505041"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09333"
                           xFract="0.24802488"
                           y3="0.15993"
                           yFract="0.01894905"
                           z3="8.39865"
                           zFract="0.37797705"/>
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                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.04666"
                           xFract="0.00552844"
                           y3="2.05948"
                           yFract="0.24401422"
                           z3="6.35166"
                           zFract="0.28585329"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11437"
                           xFract="0.25051777"
                           y3="-0.0056"
                           yFract="-0.00066351"
                           z3="6.3693"
                           zFract="0.28664716"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00476422"
                           y3="-0.00507"
                           yFract="-0.00060071"
                           z3="4.22036"
                           zFract="0.18993519"/>
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                           xFract="0.00295972"
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                           yFract="-0.00405569"
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                           zFract="0.38114626"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25250829"
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                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
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                     <bond atomRefs2="a25 a44" order="S"/>
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                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10879"
                           xFract="0.24985664"
                           y3="6.29583"
                           yFract="0.74595142"
                           z3="9.59987"
                           zFract="0.43203735"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32251"
                           xFract="0.74911256"
                           y3="-0.00579"
                           yFract="-0.00068602"
                           z3="4.1721"
                           zFract="0.18776328"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22453"
                           xFract="0.50053673"
                           y3="6.3337"
                           yFract="0.75043839"
                           z3="4.20191"
                           zFract="0.18910486"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09715"
                           xFract="0.24847749"
                           y3="2.1141"
                           yFract="0.25048578"
                           z3="6.31953"
                           zFract="0.28440729"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.05085"
                           xFract="0.24299171"
                           y3="4.10019"
                           yFract="0.4858045"
                           z3="8.43845"
                           zFract="0.37976823"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34637"
                           xFract="0.75193957"
                           y3="0.02633"
                           yFract="0.00311967"
                           z3="8.44719"
                           zFract="0.38016157"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08314"
                           xFract="0.24681754"
                           y3="4.2080"
                           yFract="0.4985782"
                           z3="4.21199"
                           zFract="0.18955851"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01215"
                           xFract="-0.00143957"
                           y3="2.11605"
                           yFract="0.25071682"
                           z3="8.42646"
                           zFract="0.37922862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21291"
                           xFract="0.49915995"
                           y3="0.00496"
                           yFract="0.00058768"
                           z3="6.31987"
                           zFract="0.28442259"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00735"
                           xFract="0.00087085"
                           y3="0.01543"
                           yFract="0.0018282"
                           z3="6.30011"
                           zFract="0.2835333"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19758"
                           xFract="0.4973436"
                           y3="2.09673"
                           yFract="0.24842773"
                           z3="4.19117"
                           zFract="0.18862151"/>
                     <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="-0.12983"
                           xFract="-0.0153827"
                           y3="6.32141"
                           yFract="0.74898223"
                           z3="8.35709"
                           zFract="0.37610666"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35468"
                           xFract="0.75292417"
                           y3="4.24009"
                           yFract="0.50238033"
                           z3="4.22699"
                           zFract="0.19023357"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.34943"
                           xFract="0.51533531"
                           y3="6.32193"
                           yFract="0.74904384"
                           z3="8.3628"
                           zFract="0.37636364"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10653"
                           xFract="0.24958886"
                           y3="0.00987"
                           yFract="0.00116943"
                           z3="4.20165"
                           zFract="0.18909316"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00397"
                           xFract="0.00047038"
                           y3="2.11812"
                           yFract="0.25096209"
                           z3="4.20774"
                           zFract="0.18936724"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.03821"
                           xFract="0.00452725"
                           y3="4.20531"
                           yFract="0.49825948"
                           z3="6.35247"
                           zFract="0.28588974"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0071"
                           xFract="-0.00084123"
                           y3="6.32192"
                           yFract="0.74904265"
                           z3="4.20853"
                           zFract="0.18940279"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35205"
                           xFract="0.75261256"
                           y3="2.10549"
                           yFract="0.24946564"
                           z3="6.34233"
                           zFract="0.28543339"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23495"
                           xFract="0.50177133"
                           y3="2.11841"
                           yFract="0.25099645"
                           z3="8.44023"
                           zFract="0.37984833"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.34692"
                           xFract="0.75200474"
                           y3="4.18225"
                           yFract="0.49552725"
                           z3="8.43733"
                           zFract="0.37971782"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34997"
                           xFract="0.75236611"
                           y3="6.33628"
                           yFract="0.75074408"
                           z3="6.31035"
                           zFract="0.28399415"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08947"
                           xFract="0.24756754"
                           y3="6.32256"
                           yFract="0.74911848"
                           z3="6.18427"
                           zFract="0.27831998"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20495"
                           xFract="0.49821682"
                           y3="4.20701"
                           yFract="0.4984609"
                           z3="6.3381"
                           zFract="0.28524302"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08963"
                           xFract="0.24758649"
                           y3="0.16466"
                           yFract="0.01950948"
                           z3="8.3963"
                           zFract="0.37787129"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.05402"
                           xFract="0.00640047"
                           y3="2.05823"
                           yFract="0.24386611"
                           z3="6.35738"
                           zFract="0.28611071"/>
                     <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="2.11412"
                           xFract="0.25048815"
                           y3="-0.00356"
                           yFract="-0.0004218"
                           z3="6.36526"
                           zFract="0.28646535"/>
                     <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"
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                           xFract="-0.00586848"
                           y3="-0.00817"
                           yFract="-0.00096801"
                           z3="4.21673"
                           zFract="0.18977183"/>
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                           xFract="0.00248223"
                           y3="-0.03256"
                           yFract="-0.00385782"
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                           zFract="0.38136904"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25436967"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49455095"
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                           yFract="0.24400355"
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                           zFract="0.28310171"/>
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                           xFract="0.7500"
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                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74965047"
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                           yFract="0.0000"
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                           yFract="-0.00543957"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.7448519"
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                           yFract="0.24856517"
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                           xFract="0.75138981"
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                           yFract="0.24874763"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.0057891"
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                           yFract="0.75813033"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.15466"
                           xFract="0.25529147"
                           y3="4.21439"
                           yFract="0.49933531"
                           z3="6.29188"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.11">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.7500"
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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>
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                           id="a1"
                           x3="2.10942"
                           xFract="0.24993128"
                           y3="6.28755"
                           yFract="0.74497038"
                           z3="9.66712"
                           zFract="0.43506391"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31785"
                           xFract="0.74856043"
                           y3="-0.00213"
                           yFract="-0.00025237"
                           z3="4.16727"
                           zFract="0.1875459"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22662"
                           xFract="0.50078436"
                           y3="6.33243"
                           yFract="0.75028791"
                           z3="4.20395"
                           zFract="0.18919667"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10236"
                           xFract="0.24909479"
                           y3="2.10956"
                           yFract="0.24994787"
                           z3="6.31269"
                           zFract="0.28409946"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0398"
                           xFract="0.24168246"
                           y3="4.11599"
                           yFract="0.48767654"
                           z3="8.43906"
                           zFract="0.37979568"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34935"
                           xFract="0.75229265"
                           y3="0.03195"
                           yFract="0.00378555"
                           z3="8.45499"
                           zFract="0.3805126"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08215"
                           xFract="0.24670024"
                           y3="4.20239"
                           yFract="0.49791351"
                           z3="4.20548"
                           zFract="0.18926553"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01988"
                           xFract="-0.00235545"
                           y3="2.11198"
                           yFract="0.2502346"
                           z3="8.43015"
                           zFract="0.37939469"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20836"
                           xFract="0.49862085"
                           y3="0.00318"
                           yFract="0.00037678"
                           z3="6.32746"
                           zFract="0.28476418"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01176"
                           xFract="0.00139336"
                           y3="0.01511"
                           yFract="0.00179028"
                           z3="6.29983"
                           zFract="0.2835207"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19561"
                           xFract="0.49711019"
                           y3="2.09436"
                           yFract="0.24814692"
                           z3="4.18592"
                           zFract="0.18838524"/>
                     <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="-0.12192"
                           xFract="-0.0144455"
                           y3="6.32618"
                           yFract="0.74954739"
                           z3="8.36487"
                           zFract="0.3764568"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35457"
                           xFract="0.75291114"
                           y3="4.24076"
                           yFract="0.50245972"
                           z3="4.22427"
                           zFract="0.19011116"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.34206"
                           xFract="0.51446209"
                           y3="6.32382"
                           yFract="0.74926777"
                           z3="8.36195"
                           zFract="0.37632538"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10655"
                           xFract="0.24959123"
                           y3="0.01441"
                           yFract="0.00170735"
                           z3="4.20045"
                           zFract="0.18903915"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0023"
                           xFract="0.00027251"
                           y3="2.11805"
                           yFract="0.25095379"
                           z3="4.20486"
                           zFract="0.18923762"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05294"
                           xFract="0.00627251"
                           y3="4.20122"
                           yFract="0.49777488"
                           z3="6.36119"
                           zFract="0.28628218"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0117"
                           xFract="-0.00138626"
                           y3="6.32246"
                           yFract="0.74910664"
                           z3="4.20741"
                           zFract="0.18935239"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.35428"
                           xFract="0.75287678"
                           y3="2.10166"
                           yFract="0.24901185"
                           z3="6.34069"
                           zFract="0.28535959"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.24276"
                           xFract="0.50269668"
                           y3="2.11923"
                           yFract="0.2510936"
                           z3="8.43913"
                           zFract="0.37979883"/>
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                           id="a35"
                           x3="6.34907"
                           xFract="0.75225948"
                           y3="4.17167"
                           yFract="0.4942737"
                           z3="8.44102"
                           zFract="0.37988389"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35264"
                           xFract="0.75268246"
                           y3="6.34079"
                           yFract="0.75127844"
                           z3="6.30329"
                           zFract="0.28367642"/>
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                           xFract="0.24733768"
                           y3="6.32684"
                           yFract="0.74962559"
                           z3="6.18015"
                           zFract="0.27813456"/>
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                           xFract="0.49787796"
                           y3="4.20443"
                           yFract="0.49815521"
                           z3="6.34596"
                           zFract="0.28559676"/>
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                           xFract="0.24702488"
                           y3="0.16088"
                           yFract="0.01906161"
                           z3="8.39779"
                           zFract="0.37793834"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.0000"
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                           z3="2.10979"
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                           xFract="0.007359"
                           y3="2.05977"
                           yFract="0.24404858"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="2.11015"
                           xFract="0.25001777"
                           y3="6.28103"
                           yFract="0.74419787"
                           z3="9.7070"
                           zFract="0.43685869"/>
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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="6.31398"
                           xFract="0.7481019"
                           y3="0.00192"
                           yFract="0.00022749"
                           z3="4.16526"
                           zFract="0.18745545"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22752"
                           xFract="0.500891"
                           y3="6.33094"
                           yFract="0.75011137"
                           z3="4.20593"
                           zFract="0.18928578"/>
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                           xFract="0.24972275"
                           y3="2.10607"
                           yFract="0.24953436"
                           z3="6.30875"
                           zFract="0.28392214"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03182"
                           xFract="0.24073697"
                           y3="4.1359"
                           yFract="0.49003555"
                           z3="8.44048"
                           zFract="0.37985959"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35105"
                           xFract="0.75249408"
                           y3="0.03444"
                           yFract="0.00408057"
                           z3="8.46205"
                           zFract="0.38083033"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08244"
                           xFract="0.2467346"
                           y3="4.19851"
                           yFract="0.49745379"
                           z3="4.19918"
                           zFract="0.188982"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.02526"
                           xFract="-0.00299289"
                           y3="2.10865"
                           yFract="0.24984005"
                           z3="8.43479"
                           zFract="0.37960351"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20543"
                           xFract="0.4982737"
                           y3="0.00209"
                           yFract="0.00024763"
                           z3="6.33469"
                           zFract="0.28508956"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01459"
                           xFract="0.00172867"
                           y3="0.0151"
                           yFract="0.0017891"
                           z3="6.30007"
                           zFract="0.2835315"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19521"
                           xFract="0.4970628"
                           y3="2.09282"
                           yFract="0.24796445"
                           z3="4.18277"
                           zFract="0.18824347"/>
                     <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="-0.11073"
                           xFract="-0.01311967"
                           y3="6.32981"
                           yFract="0.74997749"
                           z3="8.3769"
                           zFract="0.3769982"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35336"
                           xFract="0.75276777"
                           y3="4.24038"
                           yFract="0.50241469"
                           z3="4.22193"
                           zFract="0.19000585"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.33189"
                           xFract="0.51325711"
                           y3="6.32504"
                           yFract="0.74941232"
                           z3="8.36613"
                           zFract="0.3765135"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10668"
                           xFract="0.24960664"
                           y3="0.01771"
                           yFract="0.00209834"
                           z3="4.1989"
                           zFract="0.1889694"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00047"
                           xFract="0.00005569"
                           y3="2.11798"
                           yFract="0.2509455"
                           z3="4.20269"
                           zFract="0.18913996"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.06472"
                           xFract="0.00766825"
                           y3="4.1975"
                           yFract="0.49733412"
                           z3="6.36873"
                           zFract="0.28662151"/>
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                           id="a30"
                           x3="-0.01543"
                           xFract="-0.0018282"
                           y3="6.32324"
                           yFract="0.74919905"
                           z3="4.20624"
                           zFract="0.18929973"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35569"
                           xFract="0.75304384"
                           y3="2.09852"
                           yFract="0.24863981"
                           z3="6.3382"
                           zFract="0.28524752"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24804"
                           xFract="0.50332227"
                           y3="2.11988"
                           yFract="0.25117062"
                           z3="8.43872"
                           zFract="0.37978038"/>
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                           id="a35"
                           x3="6.35071"
                           xFract="0.75245379"
                           y3="4.16517"
                           yFract="0.49350355"
                           z3="8.44511"
                           zFract="0.38006796"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35474"
                           xFract="0.75293128"
                           y3="6.3443"
                           yFract="0.75169431"
                           z3="6.29899"
                           zFract="0.2834829"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08664"
                           xFract="0.24723223"
                           y3="6.33034"
                           yFract="0.75004028"
                           z3="6.17728"
                           zFract="0.2780054"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20082"
                           xFract="0.49772749"
                           y3="4.20193"
                           yFract="0.497859"
                           z3="6.3531"
                           zFract="0.28591809"/>
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                           x3="2.08146"
                           xFract="0.24661848"
                           y3="0.15381"
                           yFract="0.01822393"
                           z3="8.40165"
                           zFract="0.37811206"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0671"
                           xFract="0.00795024"
                           y3="2.06246"
                           yFract="0.2443673"
                           z3="6.3695"
                           zFract="0.28665617"/>
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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="2.11092"
                           xFract="0.250109"
                           y3="-0.00026"
                           yFract="-0.00003081"
                           z3="6.34312"
                           zFract="0.28546895"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00875948"
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                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11084"
                           xFract="0.25009953"
                           y3="6.27772"
                           yFract="0.74380569"
                           z3="9.73161"
                           zFract="0.43796625"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3126"
                           xFract="0.74793839"
                           y3="0.00431"
                           yFract="0.00051066"
                           z3="4.16671"
                           zFract="0.1875207"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22635"
                           xFract="0.50075237"
                           y3="6.3298"
                           yFract="0.7499763"
                           z3="4.2062"
                           zFract="0.18929793"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11017"
                           xFract="0.25002014"
                           y3="2.10597"
                           yFract="0.24952251"
                           z3="6.31081"
                           zFract="0.28401485"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02919"
                           xFract="0.24042536"
                           y3="4.14754"
                           yFract="0.49141469"
                           z3="8.44295"
                           zFract="0.37997075"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35046"
                           xFract="0.75242417"
                           y3="0.03204"
                           yFract="0.00379621"
                           z3="8.46615"
                           zFract="0.38101485"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08346"
                           xFract="0.24685545"
                           y3="4.19845"
                           yFract="0.49744668"
                           z3="4.19543"
                           zFract="0.18881323"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.02515"
                           xFract="-0.00297986"
                           y3="2.10835"
                           yFract="0.2498045"
                           z3="8.43898"
                           zFract="0.37979208"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20605"
                           xFract="0.49834716"
                           y3="0.00264"
                           yFract="0.0003128"
                           z3="6.33818"
                           zFract="0.28524662"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01394"
                           xFract="0.00165166"
                           y3="0.01632"
                           yFract="0.00193365"
                           z3="6.29997"
                           zFract="0.283527"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19608"
                           xFract="0.49716588"
                           y3="2.09256"
                           yFract="0.24793365"
                           z3="4.18304"
                           zFract="0.18825563"/>
                     <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="-0.10388"
                           xFract="-0.01230806"
                           y3="6.33031"
                           yFract="0.75003673"
                           z3="8.38721"
                           zFract="0.3774622"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35168"
                           xFract="0.75256872"
                           y3="4.23931"
                           yFract="0.50228791"
                           z3="4.22147"
                           zFract="0.18998515"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.32609"
                           xFract="0.51256991"
                           y3="6.32449"
                           yFract="0.74934716"
                           z3="8.37383"
                           zFract="0.37686004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10671"
                           xFract="0.24961019"
                           y3="0.01828"
                           yFract="0.00216588"
                           z3="4.1965"
                           zFract="0.18886139"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00062"
                           xFract="-0.00007346"
                           y3="2.1183"
                           yFract="0.25098341"
                           z3="4.20206"
                           zFract="0.18911161"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.06873"
                           xFract="0.00814336"
                           y3="4.19503"
                           yFract="0.49704147"
                           z3="6.3726"
                           zFract="0.28679568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01683"
                           xFract="-0.00199408"
                           y3="6.32394"
                           yFract="0.74928199"
                           z3="4.20474"
                           zFract="0.18923222"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35622"
                           xFract="0.75310664"
                           y3="2.09764"
                           yFract="0.24853555"
                           z3="6.33627"
                           zFract="0.28516067"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24766"
                           xFract="0.50327725"
                           y3="2.12048"
                           yFract="0.25124171"
                           z3="8.43995"
                           zFract="0.37983573"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35153"
                           xFract="0.75255095"
                           y3="4.16619"
                           yFract="0.49362441"
                           z3="8.44842"
                           zFract="0.38021692"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3560"
                           xFract="0.75308057"
                           y3="6.34497"
                           yFract="0.7517737"
                           z3="6.3004"
                           zFract="0.28354635"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08718"
                           xFract="0.24729621"
                           y3="6.33103"
                           yFract="0.75012204"
                           z3="6.17207"
                           zFract="0.27777093"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20215"
                           xFract="0.49788507"
                           y3="4.19998"
                           yFract="0.49762796"
                           z3="6.35701"
                           zFract="0.28609406"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08047"
                           xFract="0.24650118"
                           y3="0.14971"
                           yFract="0.01773815"
                           z3="8.40617"
                           zFract="0.37831548"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.06739"
                           xFract="0.0079846"
                           y3="2.06476"
                           yFract="0.24463981"
                           z3="6.37011"
                           zFract="0.28668362"/>
                     <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="2.10961"
                           xFract="0.24995379"
                           y3="-0.00181"
                           yFract="-0.00021445"
                           z3="6.33804"
                           zFract="0.28524032"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
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                           xFract="-0.00932938"
                           y3="-0.02147"
                           yFract="-0.00254384"
                           z3="4.20477"
                           zFract="0.18923357"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00431"
                           xFract="0.00051066"
                           y3="-0.01475"
                           yFract="-0.00174763"
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                           zFract="0.38177183"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25433412"
                           y3="2.1704"
                           yFract="0.2571564"
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                           xFract="0.2476481"
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                           zFract="0.37989559"/>
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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="0.49309834"
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                           yFract="0.24291706"
                           z3="6.29413"
                           zFract="0.28326418"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="-0.00246445"
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                           zFract="0.38269667"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.74195853"
                           y3="2.09301"
                           yFract="0.24798697"
                           z3="4.24559"
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                           x3="6.34713"
                           xFract="0.75202962"
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                           yFract="0.24785427"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.00741825"
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                           yFract="0.7583673"
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                           zFract="0.28744914"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.7500"
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                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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>
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                           id="a1"
                           x3="2.11479"
                           xFract="0.25056754"
                           y3="6.26827"
                           yFract="0.74268602"
                           z3="9.82875"
                           zFract="0.44233798"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31223"
                           xFract="0.74789455"
                           y3="0.01322"
                           yFract="0.00156635"
                           z3="4.18598"
                           zFract="0.18838794"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21301"
                           xFract="0.4991718"
                           y3="6.32416"
                           yFract="0.74930806"
                           z3="4.20249"
                           zFract="0.18913096"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11634"
                           xFract="0.25075118"
                           y3="2.11587"
                           yFract="0.2506955"
                           z3="6.34157"
                           zFract="0.28539919"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03042"
                           xFract="0.24057109"
                           y3="4.19025"
                           yFract="0.49647512"
                           z3="8.46067"
                           zFract="0.38076823"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33988"
                           xFract="0.75117062"
                           y3="0.00266"
                           yFract="0.00031517"
                           z3="8.48111"
                           zFract="0.38168812"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09175"
                           xFract="0.24783768"
                           y3="4.20993"
                           yFract="0.49880687"
                           z3="4.18136"
                           zFract="0.18818002"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0074"
                           xFract="-0.00087678"
                           y3="2.1160"
                           yFract="0.2507109"
                           z3="8.46223"
                           zFract="0.38083843"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22074"
                           xFract="0.50008768"
                           y3="0.01092"
                           yFract="0.00129384"
                           z3="6.34702"
                           zFract="0.28564446"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="-0.00081"
                           xFract="-0.00009597"
                           y3="0.02726"
                           yFract="0.00322986"
                           z3="6.29826"
                           zFract="0.28345005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20524"
                           xFract="0.49825118"
                           y3="2.09494"
                           yFract="0.24821564"
                           z3="4.19522"
                           zFract="0.18880378"/>
                     <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="-0.07715"
                           xFract="-0.009141"
                           y3="6.32352"
                           yFract="0.74923223"
                           z3="8.4425"
                           zFract="0.3799505"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="6.34041"
                           xFract="0.75123341"
                           y3="4.23088"
                           yFract="0.5012891"
                           z3="4.22464"
                           zFract="0.19012781"/>
                     <atom elementType="Mg"
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                           x3="4.30556"
                           xFract="0.51013744"
                           y3="6.31568"
                           yFract="0.74830332"
                           z3="8.43017"
                           zFract="0.37939559"/>
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                           x3="2.10661"
                           xFract="0.24959834"
                           y3="0.01309"
                           yFract="0.00155095"
                           z3="4.17964"
                           zFract="0.18810261"/>
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                           id="a23"
                           x3="-0.00474"
                           xFract="-0.00056161"
                           y3="2.1214"
                           yFract="0.25135071"
                           z3="4.20311"
                           zFract="0.18915887"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.06816"
                           xFract="0.00807583"
                           y3="4.18444"
                           yFract="0.49578673"
                           z3="6.38404"
                           zFract="0.28731053"/>
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                           id="a30"
                           x3="-0.01788"
                           xFract="-0.00211848"
                           y3="6.32779"
                           yFract="0.74973815"
                           z3="4.19493"
                           zFract="0.18879073"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.35663"
                           xFract="0.75315521"
                           y3="2.09951"
                           yFract="0.24875711"
                           z3="6.32673"
                           zFract="0.28473132"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50092417"
                           y3="2.12389"
                           yFract="0.25164573"
                           z3="8.45233"
                           zFract="0.38039289"/>
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                           xFract="0.75282227"
                           y3="4.19566"
                           yFract="0.49711611"
                           z3="8.46548"
                           zFract="0.3809847"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7536481"
                           y3="6.34013"
                           yFract="0.75120024"
                           z3="6.3265"
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                           y3="6.32638"
                           yFract="0.74957109"
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                           xFract="0.49976422"
                           y3="4.19019"
                           yFract="0.49646801"
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                           zFract="0.28667417"/>
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                           xFract="0.24670853"
                           y3="0.13485"
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                           z3="8.43488"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.11383"
                           xFract="0.25045379"
                           y3="6.27058"
                           yFract="0.74295972"
                           z3="9.80503"
                           zFract="0.44127048"/>
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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="6.31232"
                           xFract="0.74790521"
                           y3="0.01105"
                           yFract="0.00130924"
                           z3="4.18127"
                           zFract="0.18817597"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21627"
                           xFract="0.49955806"
                           y3="6.32554"
                           yFract="0.74947156"
                           z3="4.20339"
                           zFract="0.18917147"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11484"
                           xFract="0.25057346"
                           y3="2.11345"
                           yFract="0.25040877"
                           z3="6.33406"
                           zFract="0.28506121"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03012"
                           xFract="0.24053555"
                           y3="4.17982"
                           yFract="0.49523934"
                           z3="8.45634"
                           zFract="0.38057336"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34246"
                           xFract="0.7514763"
                           y3="0.00984"
                           yFract="0.00116588"
                           z3="8.47746"
                           zFract="0.38152385"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08973"
                           xFract="0.24759834"
                           y3="4.20713"
                           yFract="0.49847512"
                           z3="4.18479"
                           zFract="0.18833438"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01173"
                           xFract="-0.00138981"
                           y3="2.11413"
                           yFract="0.25048934"
                           z3="8.45655"
                           zFract="0.38058281"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21715"
                           xFract="0.49966232"
                           y3="0.0089"
                           yFract="0.0010545"
                           z3="6.34486"
                           zFract="0.28554725"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00279"
                           xFract="0.00033057"
                           y3="0.02458"
                           yFract="0.00291232"
                           z3="6.29868"
                           zFract="0.28346895"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2030"
                           xFract="0.49798578"
                           y3="2.09436"
                           yFract="0.24814692"
                           z3="4.19225"
                           zFract="0.18867012"/>
                     <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="-0.08368"
                           xFract="-0.00991469"
                           y3="6.32518"
                           yFract="0.74942891"
                           z3="8.4290"
                           zFract="0.37934293"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34316"
                           xFract="0.75155924"
                           y3="4.23294"
                           yFract="0.50153318"
                           z3="4.22387"
                           zFract="0.19009316"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.31058"
                           xFract="0.51073223"
                           y3="6.31783"
                           yFract="0.74855806"
                           z3="8.41641"
                           zFract="0.37877633"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10663"
                           xFract="0.24960071"
                           y3="0.01436"
                           yFract="0.00170142"
                           z3="4.18375"
                           zFract="0.18828758"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00373"
                           xFract="-0.00044194"
                           y3="2.12064"
                           yFract="0.25126066"
                           z3="4.20286"
                           zFract="0.18914761"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0683"
                           xFract="0.00809242"
                           y3="4.18703"
                           yFract="0.4960936"
                           z3="6.38125"
                           zFract="0.28718497"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01763"
                           xFract="-0.00208886"
                           y3="6.32685"
                           yFract="0.74962678"
                           z3="4.19733"
                           zFract="0.18889874"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35653"
                           xFract="0.75314336"
                           y3="2.09905"
                           yFract="0.24870261"
                           z3="6.32906"
                           zFract="0.28483618"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23265"
                           xFract="0.50149882"
                           y3="2.12306"
                           yFract="0.25154739"
                           z3="8.44931"
                           zFract="0.38025698"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35326"
                           xFract="0.75275592"
                           y3="4.18846"
                           yFract="0.49626303"
                           z3="8.46131"
                           zFract="0.38079703"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35962"
                           xFract="0.75350948"
                           y3="6.34131"
                           yFract="0.75134005"
                           z3="6.32013"
                           zFract="0.28443429"/>
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                           id="a38"
                           x3="2.09288"
                           xFract="0.24797156"
                           y3="6.32752"
                           yFract="0.74970616"
                           z3="6.14344"
                           zFract="0.27648245"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21414"
                           xFract="0.49930569"
                           y3="4.19258"
                           yFract="0.49675118"
                           z3="6.36675"
                           zFract="0.2865324"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08179"
                           xFract="0.24665758"
                           y3="0.13848"
                           yFract="0.01640758"
                           z3="8.42787"
                           zFract="0.37929208"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.05759"
                           xFract="0.00682346"
                           y3="2.07411"
                           yFract="0.24574763"
                           z3="6.36262"
                           zFract="0.28634653"/>
                     <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="2.10487"
                           xFract="0.24939218"
                           y3="-0.01479"
                           yFract="-0.00175237"
                           z3="6.32952"
                           zFract="0.28485689"/>
                     <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="-0.01017062"
                           y3="-0.02809"
                           yFract="-0.0033282"
                           z3="4.20777"
                           zFract="0.18936859"/>
                     <atom elementType="O"
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                           xFract="0.00150948"
                           y3="-0.00696"
                           yFract="-0.00082464"
                           z3="8.4759"
                           zFract="0.38145365"/>
                     <atom elementType="O"
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                           x3="2.1100"
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                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11455"
                           xFract="0.2505391"
                           y3="6.26818"
                           yFract="0.74267536"
                           z3="9.85295"
                           zFract="0.44342709"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30912"
                           xFract="0.74752607"
                           y3="0.00155"
                           yFract="0.00018365"
                           z3="4.18861"
                           zFract="0.1885063"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22777"
                           xFract="0.50092062"
                           y3="6.32573"
                           yFract="0.74949408"
                           z3="4.20852"
                           zFract="0.18940234"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11064"
                           xFract="0.25007583"
                           y3="2.11904"
                           yFract="0.25107109"
                           z3="6.33596"
                           zFract="0.28514671"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03162"
                           xFract="0.24071327"
                           y3="4.17089"
                           yFract="0.49418128"
                           z3="8.46738"
                           zFract="0.38107021"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33916"
                           xFract="0.75108531"
                           y3="0.00681"
                           yFract="0.00080687"
                           z3="8.48313"
                           zFract="0.38177903"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09024"
                           xFract="0.24765877"
                           y3="4.20278"
                           yFract="0.49795972"
                           z3="4.19361"
                           zFract="0.18873132"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0114"
                           xFract="-0.00135071"
                           y3="2.12013"
                           yFract="0.25120024"
                           z3="8.46504"
                           zFract="0.3809649"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21957"
                           xFract="0.49994905"
                           y3="0.00315"
                           yFract="0.00037322"
                           z3="6.34548"
                           zFract="0.28557516"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00095"
                           xFract="0.00011256"
                           y3="0.02091"
                           yFract="0.00247749"
                           z3="6.30449"
                           zFract="0.28373042"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19671"
                           xFract="0.49724052"
                           y3="2.09659"
                           yFract="0.24841114"
                           z3="4.20086"
                           zFract="0.18905761"/>
                     <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="-0.07653"
                           xFract="-0.00906754"
                           y3="6.3251"
                           yFract="0.74941943"
                           z3="8.43792"
                           zFract="0.37974437"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34221"
                           xFract="0.75144668"
                           y3="4.23612"
                           yFract="0.50190995"
                           z3="4.2319"
                           zFract="0.19045455"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.29709"
                           xFract="0.50913389"
                           y3="6.31557"
                           yFract="0.74829028"
                           z3="8.43407"
                           zFract="0.37957111"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10473"
                           xFract="0.24937559"
                           y3="0.01241"
                           yFract="0.00147038"
                           z3="4.18058"
                           zFract="0.18814491"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00094"
                           xFract="0.00011137"
                           y3="2.12583"
                           yFract="0.25187559"
                           z3="4.20676"
                           zFract="0.18932313"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05901"
                           xFract="0.00699171"
                           y3="4.18686"
                           yFract="0.49607346"
                           z3="6.38526"
                           zFract="0.28736544"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02243"
                           xFract="-0.00265758"
                           y3="6.32838"
                           yFract="0.74980806"
                           z3="4.19564"
                           zFract="0.18882268"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35801"
                           xFract="0.75331872"
                           y3="2.10579"
                           yFract="0.24950118"
                           z3="6.3432"
                           zFract="0.28547255"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2266"
                           xFract="0.50078199"
                           y3="2.12442"
                           yFract="0.25170853"
                           z3="8.46107"
                           zFract="0.38078623"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35338"
                           xFract="0.75277014"
                           y3="4.19367"
                           yFract="0.49688033"
                           z3="8.46893"
                           zFract="0.38113996"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3611"
                           xFract="0.75368483"
                           y3="6.33409"
                           yFract="0.7504846"
                           z3="6.33453"
                           zFract="0.28508236"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0929"
                           xFract="0.24797393"
                           y3="6.32969"
                           yFract="0.74996327"
                           z3="6.13902"
                           zFract="0.27628353"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22064"
                           xFract="0.50007583"
                           y3="4.19654"
                           yFract="0.49722038"
                           z3="6.36985"
                           zFract="0.28667192"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08305"
                           xFract="0.24680687"
                           y3="0.12135"
                           yFract="0.01437796"
                           z3="8.43294"
                           zFract="0.37952025"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04952"
                           xFract="0.0058673"
                           y3="2.08266"
                           yFract="0.24676066"
                           z3="6.35546"
                           zFract="0.2860243"/>
                     <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="2.10515"
                           xFract="0.24942536"
                           y3="-0.0118"
                           yFract="-0.0013981"
                           z3="6.33144"
                           zFract="0.28494329"/>
                     <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="-0.08411"
                           xFract="-0.00996564"
                           y3="-0.0329"
                           yFract="-0.0038981"
                           z3="4.21332"
                           zFract="0.18961836"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02483"
                           xFract="0.00294194"
                           y3="-0.01347"
                           yFract="-0.00159597"
                           z3="8.47271"
                           zFract="0.38131008"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25326185"
                           y3="2.17766"
                           yFract="0.25801659"
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                           zFract="0.19221422"/>
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                           xFract="0.24729976"
                           y3="2.16301"
                           yFract="0.25628081"
                           z3="8.40835"
                           zFract="0.37841359"/>
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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="0.49619431"
                           y3="2.07159"
                           yFract="0.24544905"
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                           zFract="0.28380603"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49440521"
                           y3="-0.01518"
                           yFract="-0.00179858"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.74300948"
                           y3="2.10299"
                           yFract="0.24916943"
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                           zFract="0.19103105"/>
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                           x3="6.34557"
                           xFract="0.75184479"
                           y3="2.08116"
                           yFract="0.24658294"
                           z3="8.49006"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="0.07288"
                           xFract="0.00863507"
                           y3="6.37108"
                           yFract="0.7548673"
                           z3="6.41206"
                           zFract="0.28857156"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.14553"
                           xFract="0.25420972"
                           y3="4.23223"
                           yFract="0.50144905"
                           z3="6.31366"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0023519"
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                           yFract="0.50579502"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.21">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.25055095"
                           y3="6.26781"
                           yFract="0.74263152"
                           z3="9.86291"
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.74748104"
                           y3="0.00046"
                           yFract="0.0000545"
                           z3="4.18936"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           yFract="0.74949171"
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                           y3="2.11961"
                           yFract="0.25113863"
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                           y3="4.16966"
                           yFract="0.49403555"
                           z3="8.46879"
                           zFract="0.38113366"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.00673"
                           yFract="0.00079739"
                           z3="8.48369"
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                           y3="4.20219"
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                           z3="4.19489"
                           zFract="0.18878893"/>
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                           y3="2.12078"
                           yFract="0.25127725"
                           z3="8.46584"
                           zFract="0.3810009"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.00237"
                           yFract="0.00028081"
                           z3="6.34559"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.0001019"
                           y3="0.02029"
                           yFract="0.00240403"
                           z3="6.30534"
                           zFract="0.28376868"/>
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                           xFract="0.49715758"
                           y3="2.09683"
                           yFract="0.24843957"
                           z3="4.20184"
                           zFract="0.18910171"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.32516"
                           yFract="0.74942654"
                           z3="8.4389"
                           zFract="0.37978848"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.23653"
                           yFract="0.50195853"
                           z3="4.23287"
                           zFract="0.1904982"/>
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                           xFract="0.50894668"
                           y3="6.31541"
                           yFract="0.74827133"
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                           zFract="0.37966067"/>
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                           y3="0.01216"
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                           z3="4.18041"
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                           xFract="0.00017417"
                           y3="2.12645"
                           yFract="0.25194905"
                           z3="4.20725"
                           zFract="0.18934518"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.05792"
                           xFract="0.00686256"
                           y3="4.18703"
                           yFract="0.4960936"
                           z3="6.38574"
                           zFract="0.28738704"/>
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                           xFract="-0.00273104"
                           y3="6.32855"
                           yFract="0.7498282"
                           z3="4.19561"
                           zFract="0.18882133"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7533282"
                           y3="2.10647"
                           yFract="0.24958175"
                           z3="6.34502"
                           zFract="0.28555446"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           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"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.11553"
                           xFract="0.25065521"
                           y3="6.26444"
                           yFract="0.74223223"
                           z3="9.95256"
                           zFract="0.44790999"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.30537"
                           xFract="0.74708175"
                           y3="-0.00935"
                           yFract="-0.00110782"
                           z3="4.19615"
                           zFract="0.18884563"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23918"
                           xFract="0.50227251"
                           y3="6.32554"
                           yFract="0.74947156"
                           z3="4.21609"
                           zFract="0.18974302"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10616"
                           xFract="0.24954502"
                           y3="2.12466"
                           yFract="0.25173697"
                           z3="6.33474"
                           zFract="0.28509181"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03336"
                           xFract="0.24091943"
                           y3="4.15862"
                           yFract="0.49272749"
                           z3="8.48145"
                           zFract="0.38170342"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33619"
                           xFract="0.75073341"
                           y3="0.00606"
                           yFract="0.00071801"
                           z3="8.48865"
                           zFract="0.38202745"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09023"
                           xFract="0.24765758"
                           y3="4.19691"
                           yFract="0.49726422"
                           z3="4.20648"
                           zFract="0.18931053"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01223"
                           xFract="-0.00144905"
                           y3="2.12661"
                           yFract="0.25196801"
                           z3="8.47299"
                           zFract="0.38132268"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2210"
                           xFract="0.50011848"
                           y3="-0.00464"
                           yFract="-0.00054976"
                           z3="6.34655"
                           zFract="0.28562331"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00005"
                           xFract="0.00000592"
                           y3="0.01472"
                           yFract="0.00174408"
                           z3="6.31304"
                           zFract="0.28411521"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18977"
                           xFract="0.49641825"
                           y3="2.09901"
                           yFract="0.24869787"
                           z3="4.21067"
                           zFract="0.1894991"/>
                     <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="-0.06932"
                           xFract="-0.00821327"
                           y3="6.32572"
                           yFract="0.74949289"
                           z3="8.44775"
                           zFract="0.38018677"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34286"
                           xFract="0.7515237"
                           y3="4.24029"
                           yFract="0.50240403"
                           z3="4.24156"
                           zFract="0.19088929"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.28127"
                           xFract="0.50725948"
                           y3="6.31403"
                           yFract="0.74810782"
                           z3="8.45396"
                           zFract="0.38046625"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10182"
                           xFract="0.24903081"
                           y3="0.0099"
                           yFract="0.00117299"
                           z3="4.17886"
                           zFract="0.18806751"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00628"
                           xFract="0.00074408"
                           y3="2.13203"
                           yFract="0.25261019"
                           z3="4.21167"
                           zFract="0.1895441"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04811"
                           xFract="0.00570024"
                           y3="4.18855"
                           yFract="0.4962737"
                           z3="6.39012"
                           zFract="0.28758416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02864"
                           xFract="-0.00339336"
                           y3="6.33003"
                           yFract="0.75000355"
                           z3="4.19533"
                           zFract="0.18880873"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35877"
                           xFract="0.75340877"
                           y3="2.11262"
                           yFract="0.25031043"
                           z3="6.36134"
                           zFract="0.28628893"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22067"
                           xFract="0.50007938"
                           y3="2.12524"
                           yFract="0.25180569"
                           z3="8.47407"
                           zFract="0.38137129"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35359"
                           xFract="0.75279502"
                           y3="4.19783"
                           yFract="0.49737322"
                           z3="8.47821"
                           zFract="0.38155761"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36225"
                           xFract="0.75382109"
                           y3="6.32614"
                           yFract="0.74954265"
                           z3="6.3521"
                           zFract="0.28587309"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09233"
                           xFract="0.2479064"
                           y3="6.33297"
                           yFract="0.7503519"
                           z3="6.13763"
                           zFract="0.27622097"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2267"
                           xFract="0.50079384"
                           y3="4.20335"
                           yFract="0.49802725"
                           z3="6.37309"
                           zFract="0.28681773"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08436"
                           xFract="0.24696209"
                           y3="0.10159"
                           yFract="0.01203673"
                           z3="8.43708"
                           zFract="0.37970657"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.04069"
                           xFract="0.00482109"
                           y3="2.09311"
                           yFract="0.24799882"
                           z3="6.34802"
                           zFract="0.28568947"/>
                     <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="2.10599"
                           xFract="0.24952488"
                           y3="-0.00597"
                           yFract="-0.00070735"
                           z3="6.33512"
                           zFract="0.28510891"/>
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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="-0.08037"
                           xFract="-0.00952251"
                           y3="-0.04013"
                           yFract="-0.00475474"
                           z3="4.22067"
                           zFract="0.18994914"/>
                     <atom elementType="O"
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                           x3="0.03928"
                           xFract="0.00465403"
                           y3="-0.02122"
                           yFract="-0.00251422"
                           z3="8.47004"
                           zFract="0.38118992"/>
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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="0.25256991"
                           y3="2.18179"
                           yFract="0.25850592"
                           z3="4.27112"
                           zFract="0.19221962"/>
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                           x3="2.08595"
                           xFract="0.24715047"
                           y3="2.17796"
                           yFract="0.25805213"
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                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11494"
                           xFract="0.25058531"
                           y3="6.26588"
                           yFract="0.74240284"
                           z3="9.91743"
                           zFract="0.44632898"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30684"
                           xFract="0.74725592"
                           y3="-0.00497"
                           yFract="-0.00058886"
                           z3="4.19324"
                           zFract="0.18871467"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2339"
                           xFract="0.50164692"
                           y3="6.32537"
                           yFract="0.74945142"
                           z3="4.21361"
                           zFract="0.18963141"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10808"
                           xFract="0.24977251"
                           y3="2.12241"
                           yFract="0.25147038"
                           z3="6.33461"
                           zFract="0.28508596"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03268"
                           xFract="0.24083886"
                           y3="4.16343"
                           yFract="0.49329739"
                           z3="8.47666"
                           zFract="0.38148785"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33746"
                           xFract="0.75088389"
                           y3="0.00681"
                           yFract="0.00080687"
                           z3="8.48635"
                           zFract="0.38192394"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09014"
                           xFract="0.24764692"
                           y3="4.1992"
                           yFract="0.49753555"
                           z3="4.20216"
                           zFract="0.18911611"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01201"
                           xFract="-0.00142299"
                           y3="2.12413"
                           yFract="0.25167417"
                           z3="8.46963"
                           zFract="0.38117147"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22022"
                           xFract="0.50002607"
                           y3="-0.0019"
                           yFract="-0.00022512"
                           z3="6.34644"
                           zFract="0.28561836"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00057"
                           xFract="0.00006754"
                           y3="0.01666"
                           yFract="0.00197393"
                           z3="6.31032"
                           zFract="0.2839928"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19278"
                           xFract="0.49677488"
                           y3="2.09805"
                           yFract="0.24858412"
                           z3="4.2070"
                           zFract="0.18933393"/>
                     <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="-0.07214"
                           xFract="-0.00854739"
                           y3="6.32556"
                           yFract="0.74947393"
                           z3="8.44469"
                           zFract="0.38004905"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34307"
                           xFract="0.75154858"
                           y3="4.23868"
                           yFract="0.50221327"
                           z3="4.23799"
                           zFract="0.19072862"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.28709"
                           xFract="0.50794905"
                           y3="6.31489"
                           yFract="0.74820972"
                           z3="8.44698"
                           zFract="0.38015212"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10269"
                           xFract="0.24913389"
                           y3="0.01068"
                           yFract="0.0012654"
                           z3="4.17994"
                           zFract="0.18811611"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00407"
                           xFract="0.00048223"
                           y3="2.12974"
                           yFract="0.25233886"
                           z3="4.20992"
                           zFract="0.18946535"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05232"
                           xFract="0.00619905"
                           y3="4.1884"
                           yFract="0.49625592"
                           z3="6.38855"
                           zFract="0.2875135"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02645"
                           xFract="-0.00313389"
                           y3="6.32939"
                           yFract="0.74992773"
                           z3="4.19588"
                           zFract="0.18883348"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35817"
                           xFract="0.75333768"
                           y3="2.10965"
                           yFract="0.24995853"
                           z3="6.35468"
                           zFract="0.2859892"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2230"
                           xFract="0.50035545"
                           y3="2.12471"
                           yFract="0.25174289"
                           z3="8.46896"
                           zFract="0.38114131"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35362"
                           xFract="0.75279858"
                           y3="4.19607"
                           yFract="0.49716469"
                           z3="8.47504"
                           zFract="0.38141494"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36168"
                           xFract="0.75375355"
                           y3="6.32931"
                           yFract="0.74991825"
                           z3="6.34601"
                           zFract="0.28559901"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09244"
                           xFract="0.24791943"
                           y3="6.33185"
                           yFract="0.75021919"
                           z3="6.13886"
                           zFract="0.27627633"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22406"
                           xFract="0.50048104"
                           y3="4.20131"
                           yFract="0.49778555"
                           z3="6.37193"
                           zFract="0.28676553"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08384"
                           xFract="0.24690047"
                           y3="0.10906"
                           yFract="0.0129218"
                           z3="8.43534"
                           zFract="0.37962826"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04409"
                           xFract="0.00522393"
                           y3="2.08921"
                           yFract="0.24753673"
                           z3="6.35106"
                           zFract="0.28582628"/>
                     <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="2.10572"
                           xFract="0.24949289"
                           y3="-0.00771"
                           yFract="-0.00091351"
                           z3="6.33398"
                           zFract="0.28505761"/>
                     <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="-0.08138"
                           xFract="-0.00964218"
                           y3="-0.03807"
                           yFract="-0.00451066"
                           z3="4.21822"
                           zFract="0.18983888"/>
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                           id="a48"
                           x3="0.03399"
                           xFract="0.00402725"
                           y3="-0.0181"
                           yFract="-0.00214455"
                           z3="8.47128"
                           zFract="0.38124572"/>
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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="0.25279028"
                           y3="2.18026"
                           yFract="0.25832464"
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                           zFract="0.19223762"/>
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                           y3="2.17204"
                           yFract="0.25735071"
                           z3="8.39959"
                           zFract="0.37801935"/>
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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="0.49718839"
                           y3="2.07701"
                           yFract="0.24609123"
                           z3="6.30971"
                           zFract="0.28396535"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.74395024"
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                           xFract="0.75170024"
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                           yFract="0.24624645"
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                           zFract="0.09495005"/>
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                           xFract="0.00861019"
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                           yFract="0.75345972"
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                           zFract="0.28955896"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25362678"
                           y3="4.23097"
                           yFract="0.50129976"
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                           zFract="0.28491854"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00199645"
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                           xFract="0.2500"
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                           x3="2.24182"
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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.26">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.25050711"
                           y3="6.26587"
                           yFract="0.74240166"
                           z3="9.92696"
                           zFract="0.44675788"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74726422"
                           y3="-0.00442"
                           yFract="-0.0005237"
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                           zFract="0.18871287"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50133175"
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                           yFract="0.74936374"
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                           zFract="0.18968902"/>
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                           xFract="0.24984242"
                           y3="2.12214"
                           yFract="0.25143839"
                           z3="6.33279"
                           zFract="0.28500405"/>
                     <atom elementType="Ni"
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                           xFract="0.24083294"
                           y3="4.1637"
                           yFract="0.49332938"
                           z3="8.4785"
                           zFract="0.38157066"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.75093009"
                           y3="0.00821"
                           yFract="0.00097275"
                           z3="8.48582"
                           zFract="0.38190009"/>
                     <atom elementType="Ni"
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                           x3="2.08985"
                           xFract="0.24761256"
                           y3="4.19928"
                           yFract="0.49754502"
                           z3="4.20407"
                           zFract="0.18920207"/>
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                           x3="-0.0123"
                           xFract="-0.00145735"
                           y3="2.12417"
                           yFract="0.25167891"
                           z3="8.46872"
                           zFract="0.38113051"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2195"
                           xFract="0.49994076"
                           y3="-0.00266"
                           yFract="-0.00031517"
                           z3="6.34733"
                           zFract="0.28565842"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0011"
                           xFract="0.00013033"
                           y3="0.01533"
                           yFract="0.00181635"
                           z3="6.31203"
                           zFract="0.28406976"/>
                     <atom elementType="Mg"
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                           x3="4.19382"
                           xFract="0.4968981"
                           y3="2.09796"
                           yFract="0.24857346"
                           z3="4.20731"
                           zFract="0.18934788"/>
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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="-0.07226"
                           xFract="-0.00856161"
                           y3="6.3258"
                           yFract="0.74950237"
                           z3="8.44687"
                           zFract="0.38014716"/>
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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="0.75171209"
                           y3="4.23868"
                           yFract="0.50221327"
                           z3="4.23843"
                           zFract="0.19074842"/>
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                           xFract="0.50785308"
                           y3="6.31567"
                           yFract="0.74830213"
                           z3="8.44898"
                           zFract="0.38024212"/>
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                           xFract="0.24904621"
                           y3="0.01013"
                           yFract="0.00120024"
                           z3="4.1812"
                           zFract="0.18817282"/>
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                           xFract="0.00043009"
                           y3="2.13002"
                           yFract="0.25237204"
                           z3="4.21033"
                           zFract="0.1894838"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           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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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="0.05236"
                           xFract="0.00620379"
                           y3="4.18992"
                           yFract="0.49643602"
                           z3="6.38946"
                           zFract="0.28755446"/>
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                           id="a30"
                           x3="-0.02705"
                           xFract="-0.00320498"
                           y3="6.32937"
                           yFract="0.74992536"
                           z3="4.19719"
                           zFract="0.18889244"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75322867"
                           y3="2.10861"
                           yFract="0.24983531"
                           z3="6.35564"
                           zFract="0.2860324"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50037085"
                           y3="2.12405"
                           yFract="0.25166469"
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                           zFract="0.38112601"/>
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                           xFract="0.75283531"
                           y3="4.19558"
                           yFract="0.49710664"
                           z3="8.47623"
                           zFract="0.3814685"/>
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                     <bond atomRefs2="a40 a51" 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.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.11037"
                           xFract="0.25004384"
                           y3="6.26584"
                           yFract="0.7423981"
                           z3="9.98411"
                           zFract="0.44932988"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30735"
                           xFract="0.74731635"
                           y3="-0.00108"
                           yFract="-0.00012796"
                           z3="4.19298"
                           zFract="0.18870297"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21525"
                           xFract="0.4994372"
                           y3="6.32018"
                           yFract="0.74883649"
                           z3="4.22259"
                           zFract="0.19003555"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11223"
                           xFract="0.25026422"
                           y3="2.12054"
                           yFract="0.25124882"
                           z3="6.32187"
                           zFract="0.2845126"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03238"
                           xFract="0.24080332"
                           y3="4.16532"
                           yFract="0.49352133"
                           z3="8.4896"
                           zFract="0.38207021"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34016"
                           xFract="0.75120379"
                           y3="0.0166"
                           yFract="0.00196682"
                           z3="8.48264"
                           zFract="0.38175698"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08814"
                           xFract="0.24740995"
                           y3="4.19978"
                           yFract="0.49760427"
                           z3="4.2155"
                           zFract="0.18971647"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01409"
                           xFract="-0.00166943"
                           y3="2.12442"
                           yFract="0.25170853"
                           z3="8.46324"
                           zFract="0.38088389"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21521"
                           xFract="0.49943246"
                           y3="-0.00721"
                           yFract="-0.00085427"
                           z3="6.35269"
                           zFract="0.28589964"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00427"
                           xFract="0.00050592"
                           y3="0.00734"
                           yFract="0.00086967"
                           z3="6.32228"
                           zFract="0.28453105"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20003"
                           xFract="0.49763389"
                           y3="2.09741"
                           yFract="0.24850829"
                           z3="4.20915"
                           zFract="0.18943069"/>
                     <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="-0.07302"
                           xFract="-0.00865166"
                           y3="6.32726"
                           yFract="0.74967536"
                           z3="8.45991"
                           zFract="0.38073402"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35271"
                           xFract="0.75269076"
                           y3="4.23866"
                           yFract="0.5022109"
                           z3="4.24106"
                           zFract="0.19086679"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.28145"
                           xFract="0.50728081"
                           y3="6.32038"
                           yFract="0.74886019"
                           z3="8.46099"
                           zFract="0.38078263"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09753"
                           xFract="0.24852251"
                           y3="0.00679"
                           yFract="0.0008045"
                           z3="4.18876"
                           zFract="0.18851305"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00096"
                           xFract="0.00011374"
                           y3="2.1317"
                           yFract="0.25257109"
                           z3="4.21276"
                           zFract="0.18959316"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05262"
                           xFract="0.0062346"
                           y3="4.19904"
                           yFract="0.49751659"
                           z3="6.39493"
                           zFract="0.28780063"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03064"
                           xFract="-0.00363033"
                           y3="6.32924"
                           yFract="0.74990995"
                           z3="4.20502"
                           zFract="0.18924482"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35173"
                           xFract="0.75257464"
                           y3="2.10239"
                           yFract="0.24909834"
                           z3="6.36137"
                           zFract="0.28629028"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22392"
                           xFract="0.50046445"
                           y3="2.12009"
                           yFract="0.2511955"
                           z3="8.46663"
                           zFract="0.38103645"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35582"
                           xFract="0.75305924"
                           y3="4.19264"
                           yFract="0.49675829"
                           z3="8.48337"
                           zFract="0.38178983"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35912"
                           xFract="0.75345024"
                           y3="6.33151"
                           yFract="0.75017891"
                           z3="6.36002"
                           zFract="0.28622952"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09021"
                           xFract="0.24765521"
                           y3="6.33471"
                           yFract="0.75055806"
                           z3="6.1534"
                           zFract="0.27693069"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2176"
                           xFract="0.49971564"
                           y3="4.21338"
                           yFract="0.49921564"
                           z3="6.37379"
                           zFract="0.28684923"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08342"
                           xFract="0.24685071"
                           y3="0.10638"
                           yFract="0.01260427"
                           z3="8.43216"
                           zFract="0.37948515"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.04406"
                           xFract="0.00522038"
                           y3="2.09159"
                           yFract="0.24781872"
                           z3="6.35484"
                           zFract="0.2859964"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.1067"
                           xFract="0.249609"
                           y3="0.0028"
                           yFract="0.00033175"
                           z3="6.33979"
                           zFract="0.28531908"/>
                     <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="-0.00856043"
                           y3="-0.05318"
                           yFract="-0.00630095"
                           z3="4.22611"
                           zFract="0.19019397"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03966"
                           xFract="0.00469905"
                           y3="-0.01507"
                           yFract="-0.00178555"
                           z3="8.47579"
                           zFract="0.38144869"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12541"
                           xFract="0.25182583"
                           y3="2.1814"
                           yFract="0.25845972"
                           z3="4.28093"
                           zFract="0.19266112"/>
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                           xFract="0.24677133"
                           y3="2.16851"
                           yFract="0.25693246"
                           z3="8.40026"
                           zFract="0.3780495"/>
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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="4.1933"
                           xFract="0.49683649"
                           y3="2.07191"
                           yFract="0.24548697"
                           z3="6.31637"
                           zFract="0.28426508"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10754"
                           xFract="0.24970853"
                           y3="6.26643"
                           yFract="0.74246801"
                           z3="10.01473"
                           zFract="0.45070792"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30771"
                           xFract="0.747359"
                           y3="-0.00168"
                           yFract="-0.00019905"
                           z3="4.19337"
                           zFract="0.18872052"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21569"
                           xFract="0.49948934"
                           y3="6.31992"
                           yFract="0.74880569"
                           z3="4.22557"
                           zFract="0.19016967"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11326"
                           xFract="0.25038626"
                           y3="2.1194"
                           yFract="0.25111374"
                           z3="6.32128"
                           zFract="0.28448605"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03244"
                           xFract="0.24081043"
                           y3="4.16756"
                           yFract="0.49378673"
                           z3="8.49832"
                           zFract="0.38246265"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34139"
                           xFract="0.75134953"
                           y3="0.02021"
                           yFract="0.00239455"
                           z3="8.48234"
                           zFract="0.38174347"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08574"
                           xFract="0.24712559"
                           y3="4.20009"
                           yFract="0.497641"
                           z3="4.21851"
                           zFract="0.18985194"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01323"
                           xFract="-0.00156754"
                           y3="2.12519"
                           yFract="0.25179976"
                           z3="8.4592"
                           zFract="0.38070207"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21248"
                           xFract="0.499109"
                           y3="-0.00806"
                           yFract="-0.00095498"
                           z3="6.35687"
                           zFract="0.28608776"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00589"
                           xFract="0.00069787"
                           y3="0.0046"
                           yFract="0.00054502"
                           z3="6.32745"
                           zFract="0.28476373"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20299"
                           xFract="0.4979846"
                           y3="2.09613"
                           yFract="0.24835664"
                           z3="4.20944"
                           zFract="0.18944374"/>
                     <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="-0.07385"
                           xFract="-0.00875"
                           y3="6.32694"
                           yFract="0.74963744"
                           z3="8.47456"
                           zFract="0.38139334"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3577"
                           xFract="0.75328199"
                           y3="4.23982"
                           yFract="0.50234834"
                           z3="4.24242"
                           zFract="0.19092799"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.28033"
                           xFract="0.5071481"
                           y3="6.32261"
                           yFract="0.74912441"
                           z3="8.47193"
                           zFract="0.38127498"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09531"
                           xFract="0.24825948"
                           y3="0.00468"
                           yFract="0.0005545"
                           z3="4.19305"
                           zFract="0.18870612"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00012"
                           xFract="-0.00001422"
                           y3="2.13209"
                           yFract="0.2526173"
                           z3="4.2139"
                           zFract="0.18964446"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05361"
                           xFract="0.0063519"
                           y3="4.20294"
                           yFract="0.49797867"
                           z3="6.39918"
                           zFract="0.2879919"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03231"
                           xFract="-0.0038282"
                           y3="6.32886"
                           yFract="0.74986493"
                           z3="4.2093"
                           zFract="0.18943744"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34856"
                           xFract="0.75219905"
                           y3="2.09835"
                           yFract="0.24861967"
                           z3="6.36359"
                           zFract="0.28639019"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2228"
                           xFract="0.50033175"
                           y3="2.11811"
                           yFract="0.2509609"
                           z3="8.4652"
                           zFract="0.3809721"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.35744"
                           xFract="0.75325118"
                           y3="4.19122"
                           yFract="0.49659005"
                           z3="8.48878"
                           zFract="0.3820333"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35766"
                           xFract="0.75327725"
                           y3="6.33274"
                           yFract="0.75032464"
                           z3="6.36728"
                           zFract="0.28655626"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08912"
                           xFract="0.24752607"
                           y3="6.33551"
                           yFract="0.75065284"
                           z3="6.1595"
                           zFract="0.27720522"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21458"
                           xFract="0.49935782"
                           y3="4.21751"
                           yFract="0.49970498"
                           z3="6.37756"
                           zFract="0.2870189"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08322"
                           xFract="0.24682701"
                           y3="0.1077"
                           yFract="0.01276066"
                           z3="8.43413"
                           zFract="0.37957381"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04356"
                           xFract="0.00516114"
                           y3="2.09238"
                           yFract="0.24791232"
                           z3="6.35803"
                           zFract="0.28613996"/>
                     <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="2.10634"
                           xFract="0.24956635"
                           y3="0.00476"
                           yFract="0.00056398"
                           z3="6.34311"
                           zFract="0.2854685"/>
                     <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="-0.06678"
                           xFract="-0.00791232"
                           y3="-0.06216"
                           yFract="-0.00736493"
                           z3="4.2303"
                           zFract="0.19038254"/>
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                           id="a48"
                           x3="0.03976"
                           xFract="0.0047109"
                           y3="-0.01286"
                           yFract="-0.0015237"
                           z3="8.47815"
                           zFract="0.38155491"/>
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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="0.25139336"
                           y3="2.18178"
                           yFract="0.25850474"
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                           zFract="0.19284788"/>
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                           xFract="0.24654265"
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                           yFract="0.25664929"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49667536"
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                           yFract="0.24527962"
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                           zFract="0.28435419"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.31">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.24932109"
                           y3="6.26763"
                           yFract="0.74261019"
                           z3="10.04092"
                           zFract="0.45188659"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30817"
                           xFract="0.74741351"
                           y3="-0.00501"
                           yFract="-0.0005936"
                           z3="4.19431"
                           zFract="0.18876283"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
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                           xFract="0.50079621"
                           y3="6.32222"
                           yFract="0.7490782"
                           z3="4.22675"
                           zFract="0.19022277"/>
                     <atom elementType="Ni"
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                           x3="2.1131"
                           xFract="0.2503673"
                           y3="2.11808"
                           yFract="0.25095735"
                           z3="6.32699"
                           zFract="0.28474302"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03273"
                           xFract="0.24084479"
                           y3="4.1711"
                           yFract="0.49420616"
                           z3="8.50908"
                           zFract="0.38294689"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34242"
                           xFract="0.75147156"
                           y3="0.02226"
                           yFract="0.00263744"
                           z3="8.48373"
                           zFract="0.38180603"/>
                     <atom elementType="Ni"
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                           x3="2.08191"
                           xFract="0.2466718"
                           y3="4.20041"
                           yFract="0.49767891"
                           z3="4.21739"
                           zFract="0.18980153"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01033"
                           xFract="-0.00122393"
                           y3="2.12661"
                           yFract="0.25196801"
                           z3="8.45443"
                           zFract="0.3804874"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20966"
                           xFract="0.49877488"
                           y3="-0.00689"
                           yFract="-0.00081635"
                           z3="6.36199"
                           zFract="0.28631818"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00719"
                           xFract="0.0008519"
                           y3="0.00408"
                           yFract="0.00048341"
                           z3="6.33148"
                           zFract="0.28494509"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20508"
                           xFract="0.49823223"
                           y3="2.09387"
                           yFract="0.24808886"
                           z3="4.20887"
                           zFract="0.18941809"/>
                     <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="-0.07507"
                           xFract="-0.00889455"
                           y3="6.32537"
                           yFract="0.74945142"
                           z3="8.49616"
                           zFract="0.38236544"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="6.36262"
                           xFract="0.75386493"
                           y3="4.24218"
                           yFract="0.50262796"
                           z3="4.24354"
                           zFract="0.1909784"/>
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                           x3="4.28112"
                           xFract="0.50724171"
                           y3="6.32419"
                           yFract="0.74931161"
                           z3="8.48663"
                           zFract="0.38193654"/>
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                           x3="2.09361"
                           xFract="0.24805806"
                           y3="0.0025"
                           yFract="0.00029621"
                           z3="4.19701"
                           zFract="0.18888434"/>
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                           id="a23"
                           x3="-0.00062"
                           xFract="-0.00007346"
                           y3="2.13181"
                           yFract="0.25258412"
                           z3="4.21467"
                           zFract="0.18967912"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="0.05546"
                           xFract="0.00657109"
                           y3="4.20512"
                           yFract="0.49823697"
                           z3="6.40439"
                           zFract="0.28822637"/>
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                           id="a30"
                           x3="-0.03345"
                           xFract="-0.00396327"
                           y3="6.32819"
                           yFract="0.74978555"
                           z3="4.21306"
                           zFract="0.18960666"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34561"
                           xFract="0.75184953"
                           y3="2.09404"
                           yFract="0.248109"
                           z3="6.36446"
                           zFract="0.28642934"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50000237"
                           y3="2.1166"
                           yFract="0.25078199"
                           z3="8.46355"
                           zFract="0.38089784"/>
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                           xFract="0.7535"
                           y3="4.1902"
                           yFract="0.49646919"
                           z3="8.49527"
                           zFract="0.38232538"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35607"
                           xFract="0.75308886"
                           y3="6.33405"
                           yFract="0.75047986"
                           z3="6.37448"
                           zFract="0.28688029"/>
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                           xFract="0.24740758"
                           y3="6.33558"
                           yFract="0.75066114"
                           z3="6.16403"
                           zFract="0.27740909"/>
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                           xFract="0.49904384"
                           y3="4.21935"
                           yFract="0.49992299"
                           z3="6.38423"
                           zFract="0.28731908"/>
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                           x3="2.08303"
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                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a28 a70" order="S"/>
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                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a35 a61" order="S"/>
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
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                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10247"
                           xFract="0.24910782"
                           y3="6.26817"
                           yFract="0.74267417"
                           z3="10.06703"
                           zFract="0.45306166"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30887"
                           xFract="0.74749645"
                           y3="-0.00786"
                           yFract="-0.00093128"
                           z3="4.19544"
                           zFract="0.18881368"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23167"
                           xFract="0.5013827"
                           y3="6.32338"
                           yFract="0.74921564"
                           z3="4.22701"
                           zFract="0.19023447"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11234"
                           xFract="0.25027725"
                           y3="2.11761"
                           yFract="0.25090166"
                           z3="6.33191"
                           zFract="0.28496445"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03298"
                           xFract="0.24087441"
                           y3="4.17319"
                           yFract="0.49445379"
                           z3="8.51659"
                           zFract="0.38328488"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34287"
                           xFract="0.75152488"
                           y3="0.02288"
                           yFract="0.0027109"
                           z3="8.48581"
                           zFract="0.38189964"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08025"
                           xFract="0.24647512"
                           y3="4.20072"
                           yFract="0.49771564"
                           z3="4.21567"
                           zFract="0.18972412"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00911"
                           xFract="-0.00107938"
                           y3="2.12785"
                           yFract="0.25211493"
                           z3="8.45283"
                           zFract="0.38041539"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20791"
                           xFract="0.49856754"
                           y3="-0.00593"
                           yFract="-0.00070261"
                           z3="6.36509"
                           zFract="0.2864577"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00787"
                           xFract="0.00093246"
                           y3="0.00409"
                           yFract="0.0004846"
                           z3="6.33351"
                           zFract="0.28503645"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20535"
                           xFract="0.49826422"
                           y3="2.09259"
                           yFract="0.2479372"
                           z3="4.20858"
                           zFract="0.18940504"/>
                     <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="-0.07544"
                           xFract="-0.00893839"
                           y3="6.32407"
                           yFract="0.74929739"
                           z3="8.50985"
                           zFract="0.38298155"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36456"
                           xFract="0.75409479"
                           y3="4.24367"
                           yFract="0.5028045"
                           z3="4.24461"
                           zFract="0.19102655"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.28168"
                           xFract="0.50730806"
                           y3="6.32449"
                           yFract="0.74934716"
                           z3="8.49567"
                           zFract="0.38234338"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09325"
                           xFract="0.2480154"
                           y3="0.00106"
                           yFract="0.00012559"
                           z3="4.19889"
                           zFract="0.18896895"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0004"
                           xFract="-0.00004739"
                           y3="2.13128"
                           yFract="0.25252133"
                           z3="4.21512"
                           zFract="0.18969937"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0564"
                           xFract="0.00668246"
                           y3="4.20578"
                           yFract="0.49831517"
                           z3="6.4079"
                           zFract="0.28838434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03369"
                           xFract="-0.00399171"
                           y3="6.32771"
                           yFract="0.74972867"
                           z3="4.21487"
                           zFract="0.18968812"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34421"
                           xFract="0.75168365"
                           y3="2.0923"
                           yFract="0.24790284"
                           z3="6.36521"
                           zFract="0.2864631"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21853"
                           xFract="0.49982583"
                           y3="2.11641"
                           yFract="0.25075948"
                           z3="8.46329"
                           zFract="0.38088614"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36083"
                           xFract="0.75365284"
                           y3="4.18925"
                           yFract="0.49635664"
                           z3="8.49959"
                           zFract="0.3825198"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35579"
                           xFract="0.75305569"
                           y3="6.33426"
                           yFract="0.75050474"
                           z3="6.37946"
                           zFract="0.28710441"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08784"
                           xFract="0.24737441"
                           y3="6.33521"
                           yFract="0.7506173"
                           z3="6.1667"
                           zFract="0.27752925"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21061"
                           xFract="0.49888744"
                           y3="4.21936"
                           yFract="0.49992417"
                           z3="6.38896"
                           zFract="0.28753195"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08259"
                           xFract="0.24675237"
                           y3="0.11412"
                           yFract="0.01352133"
                           z3="8.44489"
                           zFract="0.38005806"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04163"
                           xFract="0.00493246"
                           y3="2.0932"
                           yFract="0.24800948"
                           z3="6.36511"
                           zFract="0.2864586"/>
                     <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="2.10416"
                           xFract="0.24930806"
                           y3="0.00183"
                           yFract="0.00021682"
                           z3="6.35015"
                           zFract="0.28578533"/>
                     <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="-0.00677133"
                           y3="-0.07806"
                           yFract="-0.00924882"
                           z3="4.23668"
                           zFract="0.19066967"/>
                     <atom elementType="O"
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                           xFract="0.0041019"
                           y3="-0.00857"
                           yFract="-0.0010154"
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                           zFract="0.38174437"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25081517"
                           y3="2.18198"
                           yFract="0.25852844"
                           z3="4.29013"
                           zFract="0.19307516"/>
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                           xFract="0.24620498"
                           y3="2.16279"
                           yFract="0.25625474"
                           z3="8.40332"
                           zFract="0.37818722"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49649171"
                           y3="2.0696"
                           yFract="0.24521327"
                           z3="6.31861"
                           zFract="0.28436589"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75021445"
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                           yFract="-0.00317654"
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                           zFract="0.28706796"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50401422"
                           y3="-0.02095"
                           yFract="-0.00248223"
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                           xFract="0.49167654"
                           y3="-0.01819"
                           yFract="-0.00215521"
                           z3="8.52118"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.30575"
                           xFract="0.74712678"
                           y3="2.09696"
                           yFract="0.24845498"
                           z3="4.25915"
                           zFract="0.19168092"/>
                     <atom elementType="O"
                           id="a61"
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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 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="2.10104"
                           xFract="0.24893839"
                           y3="6.26894"
                           yFract="0.7427654"
                           z3="10.08432"
                           zFract="0.45383978"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31078"
                           xFract="0.74772275"
                           y3="-0.01238"
                           yFract="-0.00146682"
                           z3="4.19841"
                           zFract="0.18894734"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22879"
                           xFract="0.50104147"
                           y3="6.32334"
                           yFract="0.7492109"
                           z3="4.22711"
                           zFract="0.19023897"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10996"
                           xFract="0.24999526"
                           y3="2.11805"
                           yFract="0.25095379"
                           z3="6.33991"
                           zFract="0.28532448"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03314"
                           xFract="0.24089336"
                           y3="4.17477"
                           yFract="0.494641"
                           z3="8.52795"
                           zFract="0.38379613"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34311"
                           xFract="0.75155332"
                           y3="0.02247"
                           yFract="0.00266232"
                           z3="8.49146"
                           zFract="0.38215392"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08041"
                           xFract="0.24649408"
                           y3="4.20146"
                           yFract="0.49780332"
                           z3="4.21243"
                           zFract="0.18957831"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00997"
                           xFract="-0.00118128"
                           y3="2.13037"
                           yFract="0.25241351"
                           z3="8.45508"
                           zFract="0.38051665"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20566"
                           xFract="0.49830095"
                           y3="-0.00503"
                           yFract="-0.00059597"
                           z3="6.36878"
                           zFract="0.28662376"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00859"
                           xFract="0.00101777"
                           y3="0.00391"
                           yFract="0.00046327"
                           z3="6.33566"
                           zFract="0.28513321"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20324"
                           xFract="0.49801422"
                           y3="2.09167"
                           yFract="0.2478282"
                           z3="4.20886"
                           zFract="0.18941764"/>
                     <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="-0.07524"
                           xFract="-0.00891469"
                           y3="6.32185"
                           yFract="0.74903436"
                           z3="8.52596"
                           zFract="0.38370657"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36399"
                           xFract="0.75402725"
                           y3="4.24513"
                           yFract="0.50297749"
                           z3="4.24743"
                           zFract="0.19115347"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.28213"
                           xFract="0.50736137"
                           y3="6.32333"
                           yFract="0.74920972"
                           z3="8.5056"
                           zFract="0.38279028"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09462"
                           xFract="0.24817773"
                           y3="-0.00103"
                           yFract="-0.00012204"
                           z3="4.20015"
                           zFract="0.18902565"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00115"
                           xFract="0.00013626"
                           y3="2.12985"
                           yFract="0.2523519"
                           z3="4.21584"
                           zFract="0.18973177"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05673"
                           xFract="0.00672156"
                           y3="4.20569"
                           yFract="0.4983045"
                           z3="6.41318"
                           zFract="0.28862196"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03289"
                           xFract="-0.00389692"
                           y3="6.32682"
                           yFract="0.74962322"
                           z3="4.21626"
                           zFract="0.18975068"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3435"
                           xFract="0.75159953"
                           y3="2.09262"
                           yFract="0.24794076"
                           z3="6.36732"
                           zFract="0.28655806"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2180"
                           xFract="0.49976303"
                           y3="2.11796"
                           yFract="0.25094313"
                           z3="8.46525"
                           zFract="0.38097435"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36246"
                           xFract="0.75384597"
                           y3="4.18693"
                           yFract="0.49608175"
                           z3="8.50589"
                           zFract="0.38280333"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35755"
                           xFract="0.75326422"
                           y3="6.33283"
                           yFract="0.75033531"
                           z3="6.38781"
                           zFract="0.2874802"/>
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                           x3="2.08793"
                           xFract="0.24738507"
                           y3="6.33375"
                           yFract="0.75044431"
                           z3="6.17124"
                           zFract="0.27773357"/>
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                           id="a39"
                           x3="4.20951"
                           xFract="0.49875711"
                           y3="4.21729"
                           yFract="0.49967891"
                           z3="6.39585"
                           zFract="0.28784203"/>
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                           xFract="0.24658057"
                           y3="0.11558"
                           yFract="0.01369431"
                           z3="8.45411"
                           zFract="0.380473"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.0047109"
                           y3="2.09434"
                           yFract="0.24814455"
                           z3="6.36785"
                           zFract="0.28658191"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.24917891"
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                           yFract="0.0001718"
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.09888"
                           xFract="0.24868246"
                           y3="6.2701"
                           yFract="0.74290284"
                           z3="10.11026"
                           zFract="0.4550072"/>
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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="6.31364"
                           xFract="0.74806161"
                           y3="-0.01915"
                           yFract="-0.00226896"
                           z3="4.20287"
                           zFract="0.18914806"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22446"
                           xFract="0.50052844"
                           y3="6.32328"
                           yFract="0.74920379"
                           z3="4.22726"
                           zFract="0.19024572"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10641"
                           xFract="0.24957464"
                           y3="2.11872"
                           yFract="0.25103318"
                           z3="6.35191"
                           zFract="0.28586454"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03338"
                           xFract="0.2409218"
                           y3="4.17714"
                           yFract="0.4949218"
                           z3="8.5450"
                           zFract="0.38456346"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34346"
                           xFract="0.75159479"
                           y3="0.02186"
                           yFract="0.00259005"
                           z3="8.49992"
                           zFract="0.38253465"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08065"
                           xFract="0.24652251"
                           y3="4.20258"
                           yFract="0.49793602"
                           z3="4.20757"
                           zFract="0.18935959"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01127"
                           xFract="-0.00133531"
                           y3="2.13415"
                           yFract="0.25286137"
                           z3="8.45847"
                           zFract="0.38066922"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2023"
                           xFract="0.49790284"
                           y3="-0.00367"
                           yFract="-0.00043483"
                           z3="6.37431"
                           zFract="0.28687264"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00966"
                           xFract="0.00114455"
                           y3="0.00364"
                           yFract="0.00043128"
                           z3="6.3389"
                           zFract="0.28527903"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20007"
                           xFract="0.49763863"
                           y3="2.09028"
                           yFract="0.24766351"
                           z3="4.20927"
                           zFract="0.18943609"/>
                     <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="-0.07493"
                           xFract="-0.00887796"
                           y3="6.31852"
                           yFract="0.74863981"
                           z3="8.55012"
                           zFract="0.38479388"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36313"
                           xFract="0.75392536"
                           y3="4.24733"
                           yFract="0.50323815"
                           z3="4.25166"
                           zFract="0.19134383"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2828"
                           xFract="0.50744076"
                           y3="6.3216"
                           yFract="0.74900474"
                           z3="8.52051"
                           zFract="0.3834613"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09668"
                           xFract="0.2484218"
                           y3="-0.00416"
                           yFract="-0.00049289"
                           z3="4.20204"
                           zFract="0.18911071"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00348"
                           xFract="0.00041232"
                           y3="2.1277"
                           yFract="0.25209716"
                           z3="4.21692"
                           zFract="0.18978038"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05722"
                           xFract="0.00677962"
                           y3="4.20556"
                           yFract="0.4982891"
                           z3="6.42111"
                           zFract="0.28897885"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0317"
                           xFract="-0.00375592"
                           y3="6.32548"
                           yFract="0.74946445"
                           z3="4.21833"
                           zFract="0.18984383"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34244"
                           xFract="0.75147393"
                           y3="2.09311"
                           yFract="0.24799882"
                           z3="6.37048"
                           zFract="0.28670027"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21721"
                           xFract="0.49966943"
                           y3="2.1203"
                           yFract="0.25122038"
                           z3="8.4682"
                           zFract="0.38110711"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3649"
                           xFract="0.75413507"
                           y3="4.18344"
                           yFract="0.49566825"
                           z3="8.51534"
                           zFract="0.38322862"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36019"
                           xFract="0.75357701"
                           y3="6.33068"
                           yFract="0.75008057"
                           z3="6.40033"
                           zFract="0.28804365"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08807"
                           xFract="0.24740166"
                           y3="6.33154"
                           yFract="0.75018246"
                           z3="6.17804"
                           zFract="0.2780396"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20787"
                           xFract="0.4985628"
                           y3="4.21419"
                           yFract="0.49931161"
                           z3="6.4062"
                           zFract="0.28830783"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.07896"
                           xFract="0.24632227"
                           y3="0.11776"
                           yFract="0.01395261"
                           z3="8.46794"
                           zFract="0.38109541"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.03696"
                           xFract="0.00437915"
                           y3="2.09606"
                           yFract="0.24834834"
                           z3="6.37195"
                           zFract="0.28676643"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10144"
                           xFract="0.24898578"
                           y3="0.00088"
                           yFract="0.00010427"
                           z3="6.37061"
                           zFract="0.28670612"/>
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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="-0.00582583"
                           y3="-0.09342"
                           yFract="-0.01106872"
                           z3="4.24039"
                           zFract="0.19083663"/>
                     <atom elementType="O"
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                           xFract="0.00307701"
                           y3="-0.00602"
                           yFract="-0.00071327"
                           z3="8.49271"
                           zFract="0.38221017"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.09856"
                           xFract="0.24864455"
                           y3="6.2702"
                           yFract="0.74291469"
                           z3="10.12243"
                           zFract="0.45555491"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31475"
                           xFract="0.74819313"
                           y3="-0.0209"
                           yFract="-0.0024763"
                           z3="4.20665"
                           zFract="0.18931818"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21861"
                           xFract="0.49983531"
                           y3="6.32151"
                           yFract="0.74899408"
                           z3="4.2302"
                           zFract="0.19037804"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10493"
                           xFract="0.24939929"
                           y3="2.12037"
                           yFract="0.25122867"
                           z3="6.35575"
                           zFract="0.28603735"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03266"
                           xFract="0.24083649"
                           y3="4.17774"
                           yFract="0.49499289"
                           z3="8.5572"
                           zFract="0.38511251"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34349"
                           xFract="0.75159834"
                           y3="0.02082"
                           yFract="0.00246682"
                           z3="8.5059"
                           zFract="0.38280378"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08183"
                           xFract="0.24666232"
                           y3="4.20305"
                           yFract="0.49799171"
                           z3="4.20785"
                           zFract="0.18937219"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01431"
                           xFract="-0.0016955"
                           y3="2.13598"
                           yFract="0.2530782"
                           z3="8.46562"
                           zFract="0.380991"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20119"
                           xFract="0.49777133"
                           y3="-0.0051"
                           yFract="-0.00060427"
                           z3="6.37825"
                           zFract="0.28704995"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00995"
                           xFract="0.00117891"
                           y3="0.00077"
                           yFract="0.00009123"
                           z3="6.34416"
                           zFract="0.28551575"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19786"
                           xFract="0.49737678"
                           y3="2.09065"
                           yFract="0.24770735"
                           z3="4.21088"
                           zFract="0.18950855"/>
                     <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="-0.07552"
                           xFract="-0.00894787"
                           y3="6.31707"
                           yFract="0.74846801"
                           z3="8.56403"
                           zFract="0.38541989"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36048"
                           xFract="0.75361137"
                           y3="4.24841"
                           yFract="0.50336611"
                           z3="4.25578"
                           zFract="0.19152925"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2825"
                           xFract="0.50740521"
                           y3="6.32088"
                           yFract="0.74891943"
                           z3="8.52783"
                           zFract="0.38379073"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09896"
                           xFract="0.24869194"
                           y3="-0.00554"
                           yFract="-0.0006564"
                           z3="4.20438"
                           zFract="0.18921602"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00498"
                           xFract="0.00059005"
                           y3="2.12674"
                           yFract="0.25198341"
                           z3="4.21816"
                           zFract="0.18983618"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05668"
                           xFract="0.00671564"
                           y3="4.20744"
                           yFract="0.49851185"
                           z3="6.42693"
                           zFract="0.28924077"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03132"
                           xFract="-0.0037109"
                           y3="6.32269"
                           yFract="0.74913389"
                           z3="4.22041"
                           zFract="0.18993744"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34184"
                           xFract="0.75140284"
                           y3="2.09401"
                           yFract="0.24810545"
                           z3="6.37329"
                           zFract="0.28682673"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21895"
                           xFract="0.49987559"
                           y3="2.12157"
                           yFract="0.25137085"
                           z3="8.47227"
                           zFract="0.38129028"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36618"
                           xFract="0.75428673"
                           y3="4.18127"
                           yFract="0.49541114"
                           z3="8.52273"
                           zFract="0.38356121"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36327"
                           xFract="0.75394194"
                           y3="6.32935"
                           yFract="0.74992299"
                           z3="6.40988"
                           zFract="0.28847345"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08525"
                           xFract="0.24706754"
                           y3="6.32941"
                           yFract="0.74993009"
                           z3="6.18703"
                           zFract="0.27844419"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20702"
                           xFract="0.49846209"
                           y3="4.21338"
                           yFract="0.49921564"
                           z3="6.41148"
                           zFract="0.28854545"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.07695"
                           xFract="0.24608412"
                           y3="0.11827"
                           yFract="0.01401303"
                           z3="8.47704"
                           zFract="0.38150495"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03552"
                           xFract="0.00420853"
                           y3="2.09845"
                           yFract="0.24863152"
                           z3="6.37481"
                           zFract="0.28689514"/>
                     <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="2.10063"
                           xFract="0.24888981"
                           y3="0.00306"
                           yFract="0.00036256"
                           z3="6.38301"
                           zFract="0.28726418"/>
                     <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="-0.0464"
                           xFract="-0.00549763"
                           y3="-0.09809"
                           yFract="-0.01162204"
                           z3="4.24252"
                           zFract="0.19093249"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02534"
                           xFract="0.00300237"
                           y3="-0.00391"
                           yFract="-0.00046327"
                           z3="8.50117"
                           zFract="0.38259091"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10505"
                           xFract="0.24941351"
                           y3="2.17981"
                           yFract="0.25827133"
                           z3="4.29812"
                           zFract="0.19343474"/>
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                           xFract="0.24630924"
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                           yFract="0.25779739"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.24593009"
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                           zFract="0.28434743"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           y3="4.21589"
                           yFract="0.49951303"
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                           xFract="0.2500"
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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.39">
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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="0.24868602"
                           y3="6.26997"
                           yFract="0.74288744"
                           z3="10.12404"
                           zFract="0.45562736"/>
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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="6.31475"
                           xFract="0.74819313"
                           y3="-0.02033"
                           yFract="-0.00240877"
                           z3="4.20809"
                           zFract="0.18938299"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21567"
                           xFract="0.49948697"
                           y3="6.32029"
                           yFract="0.74884953"
                           z3="4.23221"
                           zFract="0.1904685"/>
                     <atom elementType="Ni"
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                           xFract="0.24938863"
                           y3="2.12135"
                           yFract="0.25134479"
                           z3="6.35525"
                           zFract="0.28601485"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0321"
                           xFract="0.24077014"
                           y3="4.17753"
                           yFract="0.49496801"
                           z3="8.56118"
                           zFract="0.38529163"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34341"
                           xFract="0.75158886"
                           y3="0.02026"
                           yFract="0.00240047"
                           z3="8.50782"
                           zFract="0.38289019"/>
                     <atom elementType="Ni"
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                           x3="2.08259"
                           xFract="0.24675237"
                           y3="4.20308"
                           yFract="0.49799526"
                           z3="4.20933"
                           zFract="0.18943879"/>
                     <atom elementType="Ni"
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                           x3="-0.01609"
                           xFract="-0.0019064"
                           y3="2.13626"
                           yFract="0.25311137"
                           z3="8.4697"
                           zFract="0.38117462"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20131"
                           xFract="0.49778555"
                           y3="-0.00645"
                           yFract="-0.00076422"
                           z3="6.37953"
                           zFract="0.28710756"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00988"
                           xFract="0.00117062"
                           y3="-0.00116"
                           yFract="-0.00013744"
                           z3="6.34697"
                           zFract="0.28564221"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19717"
                           xFract="0.49729502"
                           y3="2.09128"
                           yFract="0.24778199"
                           z3="4.21189"
                           zFract="0.18955401"/>
                     <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="-0.07601"
                           xFract="-0.00900592"
                           y3="6.31693"
                           yFract="0.74845142"
                           z3="8.56731"
                           zFract="0.38556751"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.35887"
                           xFract="0.75342062"
                           y3="4.24859"
                           yFract="0.50338744"
                           z3="4.25754"
                           zFract="0.19160846"/>
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                           xFract="0.507359"
                           y3="6.32084"
                           yFract="0.74891469"
                           z3="8.52898"
                           zFract="0.38384248"/>
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                           x3="2.10001"
                           xFract="0.24881635"
                           y3="-0.00567"
                           yFract="-0.0006718"
                           z3="4.20551"
                           zFract="0.18926688"/>
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                           x3="0.00541"
                           xFract="0.000641"
                           y3="2.12665"
                           yFract="0.25197275"
                           z3="4.21874"
                           zFract="0.18986229"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05617"
                           xFract="0.00665521"
                           y3="4.2088"
                           yFract="0.49867299"
                           z3="6.42888"
                           zFract="0.28932853"/>
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                           id="a30"
                           x3="-0.03138"
                           xFract="-0.00371801"
                           y3="6.32109"
                           yFract="0.74894431"
                           z3="4.22131"
                           zFract="0.18997795"/>
                     <atom elementType="Cu"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3417"
                           xFract="0.75138626"
                           y3="2.09451"
                           yFract="0.24816469"
                           z3="6.37441"
                           zFract="0.28687714"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50004384"
                           y3="2.12184"
                           yFract="0.25140284"
                           z3="8.47432"
                           zFract="0.38138254"/>
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                           xFract="0.75431517"
                           y3="4.18068"
                           yFract="0.49534123"
                           z3="8.52538"
                           zFract="0.38368047"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.36471"
                           xFract="0.75411256"
                           y3="6.32899"
                           yFract="0.74988033"
                           z3="6.41323"
                           zFract="0.28862421"/>
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                           x3="2.08325"
                           xFract="0.24683057"
                           y3="6.32851"
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                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
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                     <bond atomRefs2="a39 a53" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.10018"
                           xFract="0.24883649"
                           y3="6.26908"
                           yFract="0.74278199"
                           z3="10.14052"
                           zFract="0.45636904"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31421"
                           xFract="0.74812915"
                           y3="-0.01817"
                           yFract="-0.00215284"
                           z3="4.21145"
                           zFract="0.1895342"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21002"
                           xFract="0.49881754"
                           y3="6.31766"
                           yFract="0.74853791"
                           z3="4.2376"
                           zFract="0.19071107"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10486"
                           xFract="0.249391"
                           y3="2.12371"
                           yFract="0.25162441"
                           z3="6.3541"
                           zFract="0.2859631"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03055"
                           xFract="0.24058649"
                           y3="4.17638"
                           yFract="0.49483175"
                           z3="8.57036"
                           zFract="0.38570477"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3430"
                           xFract="0.75154028"
                           y3="0.01858"
                           yFract="0.00220142"
                           z3="8.51231"
                           zFract="0.38309226"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08393"
                           xFract="0.24691114"
                           y3="4.20297"
                           yFract="0.49798223"
                           z3="4.21401"
                           zFract="0.18964941"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01994"
                           xFract="-0.00236256"
                           y3="2.13662"
                           yFract="0.25315403"
                           z3="8.48073"
                           zFract="0.38167102"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20198"
                           xFract="0.49786493"
                           y3="-0.01017"
                           yFract="-0.00120498"
                           z3="6.38278"
                           zFract="0.28725383"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00954"
                           xFract="0.00113033"
                           y3="-0.0059"
                           yFract="-0.00069905"
                           z3="6.35474"
                           zFract="0.2859919"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19562"
                           xFract="0.49711137"
                           y3="2.09297"
                           yFract="0.24798223"
                           z3="4.21465"
                           zFract="0.18967822"/>
                     <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="-0.07733"
                           xFract="-0.00916232"
                           y3="6.31699"
                           yFract="0.74845853"
                           z3="8.57507"
                           zFract="0.38591674"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35494"
                           xFract="0.75295498"
                           y3="4.2490"
                           yFract="0.50343602"
                           z3="4.26163"
                           zFract="0.19179253"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.28096"
                           xFract="0.50722275"
                           y3="6.32108"
                           yFract="0.74894313"
                           z3="8.53119"
                           zFract="0.38394194"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10243"
                           xFract="0.24910308"
                           y3="-0.00567"
                           yFract="-0.0006718"
                           z3="4.20891"
                           zFract="0.18941989"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00606"
                           xFract="0.00071801"
                           y3="2.12681"
                           yFract="0.25199171"
                           z3="4.22038"
                           zFract="0.18993609"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05441"
                           xFract="0.00644668"
                           y3="4.21196"
                           yFract="0.49904739"
                           z3="6.43351"
                           zFract="0.2895369"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03189"
                           xFract="-0.00377844"
                           y3="6.31721"
                           yFract="0.7484846"
                           z3="4.22339"
                           zFract="0.19007156"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34169"
                           xFract="0.75138507"
                           y3="2.09566"
                           yFract="0.24830095"
                           z3="6.37702"
                           zFract="0.2869946"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2238"
                           xFract="0.50045024"
                           y3="2.12203"
                           yFract="0.25142536"
                           z3="8.47994"
                           zFract="0.38163546"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36681"
                           xFract="0.75436137"
                           y3="4.17984"
                           yFract="0.49524171"
                           z3="8.53192"
                           zFract="0.3839748"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36805"
                           xFract="0.75450829"
                           y3="6.32843"
                           yFract="0.74981398"
                           z3="6.42053"
                           zFract="0.28895275"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07834"
                           xFract="0.24624882"
                           y3="6.32653"
                           yFract="0.74958886"
                           z3="6.20195"
                           zFract="0.27911566"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20659"
                           xFract="0.49841114"
                           y3="4.21475"
                           yFract="0.49937796"
                           z3="6.41407"
                           zFract="0.28866202"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.07457"
                           xFract="0.24580213"
                           y3="0.11778"
                           yFract="0.01395498"
                           z3="8.48605"
                           zFract="0.38191044"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03482"
                           xFract="0.00412559"
                           y3="2.10287"
                           yFract="0.24915521"
                           z3="6.37832"
                           zFract="0.28705311"/>
                     <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="2.1001"
                           xFract="0.24882701"
                           y3="0.00826"
                           yFract="0.00097867"
                           z3="6.40172"
                           zFract="0.28810621"/>
                     <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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                           xFract="-0.0052654"
                           y3="-0.10034"
                           yFract="-0.01188863"
                           z3="4.24651"
                           zFract="0.19111206"/>
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                           id="a48"
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                           xFract="0.00343957"
                           y3="-0.00041"
                           yFract="-0.00004858"
                           z3="8.5169"
                           zFract="0.38329883"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24858175"
                           y3="2.17623"
                           yFract="0.25784716"
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                           zFract="0.19370567"/>
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                           xFract="0.24645616"
                           y3="2.17921"
                           yFract="0.25820024"
                           z3="8.43603"
                           zFract="0.37965932"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18991"
                           xFract="0.49643483"
                           y3="2.07581"
                           yFract="0.24594905"
                           z3="6.32233"
                           zFract="0.2845333"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75011848"
                           y3="-0.02732"
                           yFract="-0.00323697"
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                           zFract="0.28818272"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50312322"
                           y3="-0.01844"
                           yFract="-0.00218483"
                           z3="4.28527"
                           zFract="0.19285644"/>
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                           xFract="0.49252488"
                           y3="-0.00652"
                           yFract="-0.00077251"
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                           zFract="0.38419262"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32265"
                           xFract="0.74912915"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10042"
                           xFract="0.24886493"
                           y3="6.26897"
                           yFract="0.74276896"
                           z3="10.1401"
                           zFract="0.45635014"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3140"
                           xFract="0.74810427"
                           y3="-0.01811"
                           yFract="-0.00214573"
                           z3="4.21146"
                           zFract="0.18953465"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2110"
                           xFract="0.49893365"
                           y3="6.3180"
                           yFract="0.7485782"
                           z3="4.23783"
                           zFract="0.19072142"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1048"
                           xFract="0.24938389"
                           y3="2.12358"
                           yFract="0.251609"
                           z3="6.35492"
                           zFract="0.2860"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.03046"
                           xFract="0.24057583"
                           y3="4.17605"
                           yFract="0.49479265"
                           z3="8.57065"
                           zFract="0.38571782"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34286"
                           xFract="0.7515237"
                           y3="0.01841"
                           yFract="0.00218128"
                           z3="8.51266"
                           zFract="0.38310801"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08357"
                           xFract="0.24686848"
                           y3="4.20291"
                           yFract="0.49797512"
                           z3="4.21436"
                           zFract="0.18966517"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0196"
                           xFract="-0.00232227"
                           y3="2.13659"
                           yFract="0.25315047"
                           z3="8.48142"
                           zFract="0.38170207"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2020"
                           xFract="0.4978673"
                           y3="-0.01027"
                           yFract="-0.00121682"
                           z3="6.38315"
                           zFract="0.28727048"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00952"
                           xFract="0.00112796"
                           y3="-0.00577"
                           yFract="-0.00068365"
                           z3="6.3554"
                           zFract="0.2860216"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19558"
                           xFract="0.49710664"
                           y3="2.09295"
                           yFract="0.24797986"
                           z3="4.21482"
                           zFract="0.18968587"/>
                     <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="-0.07738"
                           xFract="-0.00916825"
                           y3="6.31708"
                           yFract="0.74846919"
                           z3="8.57608"
                           zFract="0.3859622"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35502"
                           xFract="0.75296445"
                           y3="4.2491"
                           yFract="0.50344787"
                           z3="4.26162"
                           zFract="0.19179208"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.28092"
                           xFract="0.50721801"
                           y3="6.3212"
                           yFract="0.74895735"
                           z3="8.53154"
                           zFract="0.3839577"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10238"
                           xFract="0.24909716"
                           y3="-0.00562"
                           yFract="-0.00066588"
                           z3="4.2094"
                           zFract="0.18944194"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00587"
                           xFract="0.0006955"
                           y3="2.12694"
                           yFract="0.25200711"
                           z3="4.22059"
                           zFract="0.18994554"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05412"
                           xFract="0.00641232"
                           y3="4.21174"
                           yFract="0.49902133"
                           z3="6.4338"
                           zFract="0.28954995"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03208"
                           xFract="-0.00380095"
                           y3="6.3173"
                           yFract="0.74849526"
                           z3="4.22338"
                           zFract="0.19007111"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34188"
                           xFract="0.75140758"
                           y3="2.09562"
                           yFract="0.24829621"
                           z3="6.37705"
                           zFract="0.28699595"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22362"
                           xFract="0.50042891"
                           y3="2.12183"
                           yFract="0.25140166"
                           z3="8.48042"
                           zFract="0.38165707"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36678"
                           xFract="0.75435782"
                           y3="4.18012"
                           yFract="0.49527488"
                           z3="8.53236"
                           zFract="0.3839946"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36798"
                           xFract="0.7545"
                           y3="6.32854"
                           yFract="0.74982701"
                           z3="6.42045"
                           zFract="0.28894914"/>
                     <atom elementType="Zn"
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                           x3="2.07849"
                           xFract="0.24626659"
                           y3="6.32663"
                           yFract="0.74960071"
                           z3="6.20173"
                           zFract="0.27910576"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20658"
                           xFract="0.49840995"
                           y3="4.21489"
                           yFract="0.49939455"
                           z3="6.41422"
                           zFract="0.28866877"/>
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                           x3="2.0748"
                           xFract="0.24582938"
                           y3="0.11816"
                           yFract="0.0140"
                           z3="8.48658"
                           zFract="0.38193429"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00412204"
                           y3="2.10305"
                           yFract="0.24917654"
                           z3="6.37886"
                           zFract="0.28707741"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24881635"
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                           yFract="0.00091469"
                           z3="6.40216"
                           zFract="0.28812601"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.44">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.10132"
                           xFract="0.24897156"
                           y3="6.26853"
                           yFract="0.74271682"
                           z3="10.14109"
                           zFract="0.45639469"/>
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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="6.31332"
                           xFract="0.7480237"
                           y3="-0.01766"
                           yFract="-0.00209242"
                           z3="4.21196"
                           zFract="0.18955716"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21319"
                           xFract="0.49919313"
                           y3="6.31868"
                           yFract="0.74865877"
                           z3="4.23924"
                           zFract="0.19078488"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10465"
                           xFract="0.24936611"
                           y3="2.12351"
                           yFract="0.25160071"
                           z3="6.35726"
                           zFract="0.28610531"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02998"
                           xFract="0.24051896"
                           y3="4.17488"
                           yFract="0.49465403"
                           z3="8.57276"
                           zFract="0.38581278"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34239"
                           xFract="0.75146801"
                           y3="0.01767"
                           yFract="0.0020936"
                           z3="8.51429"
                           zFract="0.38318137"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08267"
                           xFract="0.24676185"
                           y3="4.2027"
                           yFract="0.49795024"
                           z3="4.21606"
                           zFract="0.18974167"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0191"
                           xFract="-0.00226303"
                           y3="2.13655"
                           yFract="0.25314573"
                           z3="8.48501"
                           zFract="0.38186364"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20216"
                           xFract="0.49788626"
                           y3="-0.01108"
                           yFract="-0.0013128"
                           z3="6.38471"
                           zFract="0.28734068"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00942"
                           xFract="0.00111611"
                           y3="-0.00603"
                           yFract="-0.00071445"
                           z3="6.35846"
                           zFract="0.28615932"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19523"
                           xFract="0.49706517"
                           y3="2.09311"
                           yFract="0.24799882"
                           z3="4.2157"
                           zFract="0.18972547"/>
                     <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="-0.07771"
                           xFract="-0.00920735"
                           y3="6.31735"
                           yFract="0.74850118"
                           z3="8.58017"
                           zFract="0.38614626"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35473"
                           xFract="0.75293009"
                           y3="4.24944"
                           yFract="0.50348815"
                           z3="4.26216"
                           zFract="0.19181638"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.28065"
                           xFract="0.50718602"
                           y3="6.3216"
                           yFract="0.74900474"
                           z3="8.53288"
                           zFract="0.384018"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10254"
                           xFract="0.24911611"
                           y3="-0.00547"
                           yFract="-0.0006481"
                           z3="4.21136"
                           zFract="0.18953015"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0054"
                           xFract="0.00063981"
                           y3="2.12737"
                           yFract="0.25205806"
                           z3="4.22143"
                           zFract="0.18998335"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0530"
                           xFract="0.00627962"
                           y3="4.21148"
                           yFract="0.49899052"
                           z3="6.43528"
                           zFract="0.28961656"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0327"
                           xFract="-0.00387441"
                           y3="6.31702"
                           yFract="0.74846209"
                           z3="4.22362"
                           zFract="0.19008191"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34244"
                           xFract="0.75147393"
                           y3="2.09564"
                           yFract="0.24829858"
                           z3="6.37752"
                           zFract="0.2870171"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22354"
                           xFract="0.50041943"
                           y3="2.12126"
                           yFract="0.25133412"
                           z3="8.48264"
                           zFract="0.38175698"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36675"
                           xFract="0.75435427"
                           y3="4.18085"
                           yFract="0.49536137"
                           z3="8.53458"
                           zFract="0.38409451"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36822"
                           xFract="0.75452844"
                           y3="6.3288"
                           yFract="0.74985782"
                           z3="6.42119"
                           zFract="0.28898245"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07828"
                           xFract="0.24624171"
                           y3="6.32667"
                           yFract="0.74960545"
                           z3="6.20252"
                           zFract="0.27914131"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20651"
                           xFract="0.49840166"
                           y3="4.21546"
                           yFract="0.49946209"
                           z3="6.41491"
                           zFract="0.28869982"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.0753"
                           xFract="0.24588863"
                           y3="0.11927"
                           yFract="0.01413152"
                           z3="8.48906"
                           zFract="0.3820459"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.03464"
                           xFract="0.00410427"
                           y3="2.10402"
                           yFract="0.24929147"
                           z3="6.38086"
                           zFract="0.28716742"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09967"
                           xFract="0.24877607"
                           y3="0.00658"
                           yFract="0.00077962"
                           z3="6.40529"
                           zFract="0.28826688"/>
                     <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="-0.04421"
                           xFract="-0.00523815"
                           y3="-0.10109"
                           yFract="-0.01197749"
                           z3="4.24965"
                           zFract="0.19125338"/>
                     <atom elementType="O"
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                           x3="0.02901"
                           xFract="0.0034372"
                           y3="-0.00036"
                           yFract="-0.00004265"
                           z3="8.52184"
                           zFract="0.38352115"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.46">
                  <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="2.10674"
                           xFract="0.24961374"
                           y3="6.26586"
                           yFract="0.74240047"
                           z3="10.14704"
                           zFract="0.45666247"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3092"
                           xFract="0.74753555"
                           y3="-0.01492"
                           yFract="-0.00176777"
                           z3="4.21492"
                           zFract="0.18969037"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22632"
                           xFract="0.50074882"
                           y3="6.32274"
                           yFract="0.74913981"
                           z3="4.24768"
                           zFract="0.19116472"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10371"
                           xFract="0.24925474"
                           y3="2.12312"
                           yFract="0.2515545"
                           z3="6.37124"
                           zFract="0.28673447"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02713"
                           xFract="0.24018128"
                           y3="4.1679"
                           yFract="0.49382701"
                           z3="8.58542"
                           zFract="0.38638254"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33956"
                           xFract="0.7511327"
                           y3="0.01321"
                           yFract="0.00156517"
                           z3="8.5241"
                           zFract="0.38362286"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07727"
                           xFract="0.24612204"
                           y3="4.20145"
                           yFract="0.49780213"
                           z3="4.22625"
                           zFract="0.19020027"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01608"
                           xFract="-0.00190521"
                           y3="2.1363"
                           yFract="0.25311611"
                           z3="8.50653"
                           zFract="0.38283213"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2031"
                           xFract="0.49799763"
                           y3="-0.01596"
                           yFract="-0.001891"
                           z3="6.39406"
                           zFract="0.28776148"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00882"
                           xFract="0.00104502"
                           y3="-0.00758"
                           yFract="-0.0008981"
                           z3="6.3768"
                           zFract="0.2869847"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19315"
                           xFract="0.49681872"
                           y3="2.09407"
                           yFract="0.24811256"
                           z3="4.22102"
                           zFract="0.1899649"/>
                     <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="-0.07966"
                           xFract="-0.00943839"
                           y3="6.31894"
                           yFract="0.74868957"
                           z3="8.60468"
                           zFract="0.38724932"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35302"
                           xFract="0.75272749"
                           y3="4.2515"
                           yFract="0.50373223"
                           z3="4.2654"
                           zFract="0.1919622"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.27903"
                           xFract="0.50699408"
                           y3="6.32402"
                           yFract="0.74929147"
                           z3="8.54093"
                           zFract="0.38438029"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10353"
                           xFract="0.24923341"
                           y3="-0.00455"
                           yFract="-0.0005391"
                           z3="4.22306"
                           zFract="0.19005671"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00252"
                           xFract="0.00029858"
                           y3="2.12993"
                           yFract="0.25236137"
                           z3="4.22649"
                           zFract="0.19021107"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04633"
                           xFract="0.00548934"
                           y3="4.20997"
                           yFract="0.49881161"
                           z3="6.44419"
                           zFract="0.29001755"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03642"
                           xFract="-0.00431517"
                           y3="6.31539"
                           yFract="0.74826896"
                           z3="4.22509"
                           zFract="0.19014806"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34581"
                           xFract="0.75187322"
                           y3="2.09575"
                           yFract="0.24831161"
                           z3="6.3803"
                           zFract="0.28714221"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22306"
                           xFract="0.50036256"
                           y3="2.11784"
                           yFract="0.25092891"
                           z3="8.49593"
                           zFract="0.38235509"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36655"
                           xFract="0.75433057"
                           y3="4.18519"
                           yFract="0.49587559"
                           z3="8.54789"
                           zFract="0.38469352"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36967"
                           xFract="0.75470024"
                           y3="6.33033"
                           yFract="0.7500391"
                           z3="6.42566"
                           zFract="0.28918362"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07702"
                           xFract="0.24609242"
                           y3="6.32691"
                           yFract="0.74963389"
                           z3="6.20725"
                           zFract="0.27935419"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20611"
                           xFract="0.49835427"
                           y3="4.21887"
                           yFract="0.49986611"
                           z3="6.41902"
                           zFract="0.28888479"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.0783"
                           xFract="0.24624408"
                           y3="0.12593"
                           yFract="0.01492062"
                           z3="8.5039"
                           zFract="0.38271377"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03371"
                           xFract="0.00399408"
                           y3="2.10987"
                           yFract="0.2499846"
                           z3="6.39283"
                           zFract="0.28770612"/>
                     <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="2.09763"
                           xFract="0.24853436"
                           y3="-0.00029"
                           yFract="-0.00003436"
                           z3="6.42408"
                           zFract="0.28911251"/>
                     <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="-0.04289"
                           xFract="-0.00508175"
                           y3="-0.10475"
                           yFract="-0.01241114"
                           z3="4.26446"
                           zFract="0.19191989"/>
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                           id="a48"
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                           xFract="0.00349289"
                           y3="0.00035"
                           yFract="0.00004147"
                           z3="8.54639"
                           zFract="0.38462601"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24816114"
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                           yFract="0.2570237"
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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="0.49678436"
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                           yFract="0.24615284"
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                           xFract="0.7500"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.47">
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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="0.24974052"
                           y3="6.26559"
                           yFract="0.74236848"
                           z3="10.14424"
                           zFract="0.45653645"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3091"
                           xFract="0.7475237"
                           y3="-0.01504"
                           yFract="-0.00178199"
                           z3="4.21552"
                           zFract="0.18971737"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22544"
                           xFract="0.50064455"
                           y3="6.32307"
                           yFract="0.74917891"
                           z3="4.24835"
                           zFract="0.19119487"/>
                     <atom elementType="Ni"
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                           x3="2.10366"
                           xFract="0.24924882"
                           y3="2.1228"
                           yFract="0.25151659"
                           z3="6.37394"
                           zFract="0.28685599"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02685"
                           xFract="0.2401481"
                           y3="4.16763"
                           yFract="0.49379502"
                           z3="8.5870"
                           zFract="0.38645365"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.33924"
                           xFract="0.75109479"
                           y3="0.01313"
                           yFract="0.00155569"
                           z3="8.52627"
                           zFract="0.38372052"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07661"
                           xFract="0.24604384"
                           y3="4.20151"
                           yFract="0.49780924"
                           z3="4.22729"
                           zFract="0.19024707"/>
                     <atom elementType="Ni"
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                           x3="-0.0160"
                           xFract="-0.00189573"
                           y3="2.1362"
                           yFract="0.25310427"
                           z3="8.50976"
                           zFract="0.3829775"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20272"
                           xFract="0.49795261"
                           y3="-0.01571"
                           yFract="-0.00186137"
                           z3="6.39604"
                           zFract="0.28785059"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0090"
                           xFract="0.00106635"
                           y3="-0.00764"
                           yFract="-0.00090521"
                           z3="6.38001"
                           zFract="0.28712916"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19268"
                           xFract="0.49676303"
                           y3="2.09396"
                           yFract="0.24809953"
                           z3="4.2219"
                           zFract="0.1900045"/>
                     <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="-0.07921"
                           xFract="-0.00938507"
                           y3="6.31914"
                           yFract="0.74871327"
                           z3="8.60802"
                           zFract="0.38739964"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="6.35314"
                           xFract="0.75274171"
                           y3="4.25145"
                           yFract="0.5037263"
                           z3="4.26555"
                           zFract="0.19196895"/>
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                           x3="4.27858"
                           xFract="0.50694076"
                           y3="6.32394"
                           yFract="0.74928199"
                           z3="8.5424"
                           zFract="0.38444644"/>
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                           x3="2.10307"
                           xFract="0.24917891"
                           y3="-0.0045"
                           yFract="-0.00053318"
                           z3="4.22513"
                           zFract="0.19014986"/>
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                           xFract="0.00023341"
                           y3="2.12991"
                           yFract="0.252359"
                           z3="4.22757"
                           zFract="0.19025968"/>
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                           id="a24"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04569"
                           xFract="0.00541351"
                           y3="4.20953"
                           yFract="0.49875948"
                           z3="6.4462"
                           zFract="0.29010801"/>
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                           id="a30"
                           x3="-0.03688"
                           xFract="-0.00436967"
                           y3="6.31551"
                           yFract="0.74828318"
                           z3="4.2255"
                           zFract="0.19016652"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34594"
                           xFract="0.75188863"
                           y3="2.09559"
                           yFract="0.24829265"
                           z3="6.38121"
                           zFract="0.28718317"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50037204"
                           y3="2.11769"
                           yFract="0.25091114"
                           z3="8.49777"
                           zFract="0.38243789"/>
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                           xFract="0.75432464"
                           y3="4.18559"
                           yFract="0.49592299"
                           z3="8.54995"
                           zFract="0.38478623"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75475474"
                           y3="6.33028"
                           yFract="0.75003318"
                           z3="6.42647"
                           zFract="0.28922007"/>
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                           xFract="0.24606754"
                           y3="6.32744"
                           yFract="0.74969668"
                           z3="6.20826"
                           zFract="0.27939964"/>
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                           xFract="0.49833886"
                           y3="4.21873"
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a27 a46" order="S"/>
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                     <bond atomRefs2="a34 a61" order="S"/>
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                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
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                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.1079"
                           xFract="0.24975118"
                           y3="6.26557"
                           yFract="0.74236611"
                           z3="10.14398"
                           zFract="0.45652475"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30909"
                           xFract="0.74752251"
                           y3="-0.01506"
                           yFract="-0.00178436"
                           z3="4.21557"
                           zFract="0.18971962"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22536"
                           xFract="0.50063507"
                           y3="6.3231"
                           yFract="0.74918246"
                           z3="4.24842"
                           zFract="0.19119802"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10366"
                           xFract="0.24924882"
                           y3="2.12277"
                           yFract="0.25151303"
                           z3="6.3742"
                           zFract="0.28686769"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02683"
                           xFract="0.24014573"
                           y3="4.16761"
                           yFract="0.49379265"
                           z3="8.58715"
                           zFract="0.3864604"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33922"
                           xFract="0.75109242"
                           y3="0.01312"
                           yFract="0.0015545"
                           z3="8.52647"
                           zFract="0.38372952"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07655"
                           xFract="0.24603673"
                           y3="4.20151"
                           yFract="0.49780924"
                           z3="4.22738"
                           zFract="0.19025113"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0160"
                           xFract="-0.00189573"
                           y3="2.13619"
                           yFract="0.25310308"
                           z3="8.51006"
                           zFract="0.382991"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20269"
                           xFract="0.49794905"
                           y3="-0.01568"
                           yFract="-0.00185782"
                           z3="6.39622"
                           zFract="0.28785869"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00902"
                           xFract="0.00106872"
                           y3="-0.00764"
                           yFract="-0.00090521"
                           z3="6.3803"
                           zFract="0.28714221"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19263"
                           xFract="0.49675711"
                           y3="2.09395"
                           yFract="0.24809834"
                           z3="4.22199"
                           zFract="0.19000855"/>
                     <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="-0.07917"
                           xFract="-0.00938033"
                           y3="6.31916"
                           yFract="0.74871564"
                           z3="8.60833"
                           zFract="0.38741359"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35316"
                           xFract="0.75274408"
                           y3="4.25145"
                           yFract="0.5037263"
                           z3="4.26557"
                           zFract="0.19196985"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.27854"
                           xFract="0.50693602"
                           y3="6.32394"
                           yFract="0.74928199"
                           z3="8.54253"
                           zFract="0.3844523"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10303"
                           xFract="0.24917417"
                           y3="-0.0045"
                           yFract="-0.00053318"
                           z3="4.22532"
                           zFract="0.19015842"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00191"
                           xFract="0.0002263"
                           y3="2.12991"
                           yFract="0.252359"
                           z3="4.22767"
                           zFract="0.19026418"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04563"
                           xFract="0.0054064"
                           y3="4.20949"
                           yFract="0.49875474"
                           z3="6.44639"
                           zFract="0.29011656"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03692"
                           xFract="-0.00437441"
                           y3="6.31552"
                           yFract="0.74828436"
                           z3="4.22554"
                           zFract="0.19016832"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34595"
                           xFract="0.75188981"
                           y3="2.09558"
                           yFract="0.24829147"
                           z3="6.3813"
                           zFract="0.28718722"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22315"
                           xFract="0.50037322"
                           y3="2.11767"
                           yFract="0.25090877"
                           z3="8.49794"
                           zFract="0.38244554"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3665"
                           xFract="0.75432464"
                           y3="4.18562"
                           yFract="0.49592654"
                           z3="8.55014"
                           zFract="0.38479478"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.37017"
                           xFract="0.75475948"
                           y3="6.33027"
                           yFract="0.75003199"
                           z3="6.42654"
                           zFract="0.28922322"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07679"
                           xFract="0.24606517"
                           y3="6.32749"
                           yFract="0.74970261"
                           z3="6.20835"
                           zFract="0.27940369"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20597"
                           xFract="0.49833768"
                           y3="4.21871"
                           yFract="0.49984716"
                           z3="6.42047"
                           zFract="0.28895005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.07828"
                           xFract="0.24624171"
                           y3="0.12619"
                           yFract="0.01495142"
                           z3="8.50719"
                           zFract="0.38286184"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03392"
                           xFract="0.00401896"
                           y3="2.11073"
                           yFract="0.25008649"
                           z3="6.39649"
                           zFract="0.28787084"/>
                     <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="2.09727"
                           xFract="0.24849171"
                           y3="-0.00159"
                           yFract="-0.00018839"
                           z3="6.42737"
                           zFract="0.28926058"/>
                     <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="-0.00508886"
                           y3="-0.10509"
                           yFract="-0.01245142"
                           z3="4.26722"
                           zFract="0.1920441"/>
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                           xFract="0.00340047"
                           y3="0.00022"
                           yFract="0.00002607"
                           z3="8.55042"
                           zFract="0.38480738"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24814455"
                           y3="2.16816"
                           yFract="0.256891"
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                           xFract="0.24641114"
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                           yFract="0.25796919"
                           z3="8.4641"
                           zFract="0.38092259"/>
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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="0.49679147"
                           y3="2.07774"
                           yFract="0.24617773"
                           z3="6.32952"
                           zFract="0.28485689"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75031398"
                           y3="-0.03238"
                           yFract="-0.00383649"
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                           zFract="0.28915302"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50232227"
                           y3="-0.01801"
                           yFract="-0.00213389"
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                           zFract="0.19359811"/>
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                           xFract="0.49149882"
                           y3="-0.00905"
                           yFract="-0.00107227"
                           z3="8.55363"
                           zFract="0.38495185"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.32003"
                           xFract="0.74881872"
                           y3="2.08984"
                           yFract="0.24761137"
                           z3="4.26239"
                           zFract="0.19182673"/>
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                           x3="6.33871"
                           xFract="0.75103199"
                           y3="2.07074"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.51">
                  <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="2.1083"
                           xFract="0.24979858"
                           y3="6.26547"
                           yFract="0.74235427"
                           z3="10.14294"
                           zFract="0.45647795"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30905"
                           xFract="0.74751777"
                           y3="-0.0151"
                           yFract="-0.0017891"
                           z3="4.21579"
                           zFract="0.18972952"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22504"
                           xFract="0.50059716"
                           y3="6.32322"
                           yFract="0.74919668"
                           z3="4.24867"
                           zFract="0.19120927"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10364"
                           xFract="0.24924645"
                           y3="2.12265"
                           yFract="0.25149882"
                           z3="6.3752"
                           zFract="0.28691269"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02673"
                           xFract="0.24013389"
                           y3="4.16751"
                           yFract="0.49378081"
                           z3="8.58773"
                           zFract="0.3864865"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3391"
                           xFract="0.7510782"
                           y3="0.01309"
                           yFract="0.00155095"
                           z3="8.52727"
                           zFract="0.38376553"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07631"
                           xFract="0.24600829"
                           y3="4.20153"
                           yFract="0.49781161"
                           z3="4.22777"
                           zFract="0.19026868"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01597"
                           xFract="-0.00189218"
                           y3="2.13615"
                           yFract="0.25309834"
                           z3="8.51125"
                           zFract="0.38304455"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20254"
                           xFract="0.49793128"
                           y3="-0.01559"
                           yFract="-0.00184716"
                           z3="6.39696"
                           zFract="0.28789199"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00909"
                           xFract="0.00107701"
                           y3="-0.00766"
                           yFract="-0.00090758"
                           z3="6.3815"
                           zFract="0.28719622"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19246"
                           xFract="0.49673697"
                           y3="2.09391"
                           yFract="0.2480936"
                           z3="4.22232"
                           zFract="0.1900234"/>
                     <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="-0.0790"
                           xFract="-0.00936019"
                           y3="6.31923"
                           yFract="0.74872393"
                           z3="8.60957"
                           zFract="0.3874694"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3532"
                           xFract="0.75274882"
                           y3="4.25143"
                           yFract="0.50372393"
                           z3="4.26562"
                           zFract="0.1919721"/>
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                           x3="4.27837"
                           xFract="0.50691588"
                           y3="6.32391"
                           yFract="0.74927844"
                           z3="8.54308"
                           zFract="0.38447705"/>
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                           x3="2.10286"
                           xFract="0.24915403"
                           y3="-0.00448"
                           yFract="-0.00053081"
                           z3="4.22608"
                           zFract="0.19019262"/>
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                           x3="0.00171"
                           xFract="0.00020261"
                           y3="2.12991"
                           yFract="0.252359"
                           z3="4.22807"
                           zFract="0.19028218"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04539"
                           xFract="0.00537796"
                           y3="4.20932"
                           yFract="0.4987346"
                           z3="6.44714"
                           zFract="0.29015032"/>
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                           id="a30"
                           x3="-0.0371"
                           xFract="-0.00439573"
                           y3="6.31556"
                           yFract="0.7482891"
                           z3="4.22569"
                           zFract="0.19017507"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3460"
                           xFract="0.75189573"
                           y3="2.09552"
                           yFract="0.24828436"
                           z3="6.38163"
                           zFract="0.28720207"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50037559"
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                           yFract="0.25090166"
                           z3="8.49862"
                           zFract="0.38247615"/>
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                           xFract="0.75432227"
                           y3="4.18577"
                           yFract="0.49594431"
                           z3="8.55091"
                           zFract="0.38482943"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.75477962"
                           y3="6.33025"
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                           zFract="0.28923672"/>
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                           y3="6.32769"
                           yFract="0.7497263"
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                           xFract="0.49833175"
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                           y3="0.12628"
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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.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.10939"
                           xFract="0.24992773"
                           y3="6.26531"
                           yFract="0.74233531"
                           z3="10.14397"
                           zFract="0.4565243"/>
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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="6.30949"
                           xFract="0.74756991"
                           y3="-0.01578"
                           yFract="-0.00186967"
                           z3="4.21652"
                           zFract="0.18976238"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22168"
                           xFract="0.50019905"
                           y3="6.32311"
                           yFract="0.74918365"
                           z3="4.24855"
                           zFract="0.19120387"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10371"
                           xFract="0.24925474"
                           y3="2.12222"
                           yFract="0.25144787"
                           z3="6.37763"
                           zFract="0.28702205"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02665"
                           xFract="0.24012441"
                           y3="4.16822"
                           yFract="0.49386493"
                           z3="8.58861"
                           zFract="0.3865261"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33898"
                           xFract="0.75106398"
                           y3="0.01366"
                           yFract="0.00161848"
                           z3="8.52941"
                           zFract="0.38386184"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07609"
                           xFract="0.24598223"
                           y3="4.20182"
                           yFract="0.49784597"
                           z3="4.22795"
                           zFract="0.19027678"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01637"
                           xFract="-0.00193957"
                           y3="2.13607"
                           yFract="0.25308886"
                           z3="8.51357"
                           zFract="0.38314896"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20179"
                           xFract="0.49784242"
                           y3="-0.01443"
                           yFract="-0.00170972"
                           z3="6.39904"
                           zFract="0.2879856"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00938"
                           xFract="0.00111137"
                           y3="-0.00758"
                           yFract="-0.0008981"
                           z3="6.38426"
                           zFract="0.28732043"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19196"
                           xFract="0.49667773"
                           y3="2.09355"
                           yFract="0.24805095"
                           z3="4.22302"
                           zFract="0.19005491"/>
                     <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="-0.0781"
                           xFract="-0.00925355"
                           y3="6.31925"
                           yFract="0.7487263"
                           z3="8.61157"
                           zFract="0.38755941"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35362"
                           xFract="0.75279858"
                           y3="4.25103"
                           yFract="0.50367654"
                           z3="4.26544"
                           zFract="0.191964"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2779"
                           xFract="0.50686019"
                           y3="6.32335"
                           yFract="0.74921209"
                           z3="8.54431"
                           zFract="0.3845324"/>
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                           id="a22"
                           x3="2.10188"
                           xFract="0.24903791"
                           y3="-0.00449"
                           yFract="-0.00053199"
                           z3="4.22779"
                           zFract="0.19026958"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00125"
                           xFract="0.0001481"
                           y3="2.12945"
                           yFract="0.2523045"
                           z3="4.2292"
                           zFract="0.19033303"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04537"
                           xFract="0.00537559"
                           y3="4.20886"
                           yFract="0.49868009"
                           z3="6.44933"
                           zFract="0.29024887"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03729"
                           xFract="-0.00441825"
                           y3="6.31594"
                           yFract="0.74833412"
                           z3="4.22624"
                           zFract="0.19019982"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34564"
                           xFract="0.75185308"
                           y3="2.09521"
                           yFract="0.24824763"
                           z3="6.38284"
                           zFract="0.28725653"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="4.22342"
                           xFract="0.50040521"
                           y3="2.11791"
                           yFract="0.2509372"
                           z3="8.49977"
                           zFract="0.3825279"/>
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                           id="a35"
                           x3="6.36649"
                           xFract="0.75432346"
                           y3="4.18579"
                           yFract="0.49594668"
                           z3="8.55246"
                           zFract="0.38489919"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.37088"
                           xFract="0.7548436"
                           y3="6.32989"
                           yFract="0.74998697"
                           z3="6.42772"
                           zFract="0.28927633"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07643"
                           xFract="0.24602251"
                           y3="6.32852"
                           yFract="0.74982464"
                           z3="6.20994"
                           zFract="0.27947525"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20578"
                           xFract="0.49831517"
                           y3="4.21787"
                           yFract="0.49974763"
                           z3="6.42266"
                           zFract="0.2890486"/>
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                           x3="2.07773"
                           xFract="0.24617654"
                           y3="0.12551"
                           yFract="0.01487085"
                           z3="8.51135"
                           zFract="0.38304905"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.03455"
                           xFract="0.0040936"
                           y3="2.1115"
                           yFract="0.25017773"
                           z3="6.40188"
                           zFract="0.28811341"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24844313"
                           y3="-0.0029"
                           yFract="-0.0003436"
                           z3="6.43103"
                           zFract="0.28942529"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00512796"
                           y3="-0.10505"
                           yFract="-0.01244668"
                           z3="4.27022"
                           zFract="0.19217912"/>
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                           xFract="0.00321209"
                           y3="-0.00015"
                           yFract="-0.00001777"
                           z3="8.5544"
                           zFract="0.3849865"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.16686"
                           yFract="0.25673697"
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                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11375"
                           xFract="0.25044431"
                           y3="6.26481"
                           yFract="0.74227607"
                           z3="10.14434"
                           zFract="0.45654095"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31098"
                           xFract="0.74774645"
                           y3="-0.01868"
                           yFract="-0.00221327"
                           z3="4.21982"
                           zFract="0.18991089"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20976"
                           xFract="0.49878673"
                           y3="6.32278"
                           yFract="0.74914455"
                           z3="4.24818"
                           zFract="0.19118722"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10383"
                           xFract="0.24926896"
                           y3="2.12053"
                           yFract="0.25124763"
                           z3="6.38714"
                           zFract="0.28745005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02624"
                           xFract="0.24007583"
                           y3="4.17112"
                           yFract="0.49420853"
                           z3="8.59192"
                           zFract="0.38667507"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33834"
                           xFract="0.75098815"
                           y3="0.01573"
                           yFract="0.00186374"
                           z3="8.53796"
                           zFract="0.38424662"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07533"
                           xFract="0.24589218"
                           y3="4.20274"
                           yFract="0.49795498"
                           z3="4.22823"
                           zFract="0.19028938"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01816"
                           xFract="-0.00215166"
                           y3="2.13591"
                           yFract="0.25306991"
                           z3="8.52283"
                           zFract="0.38356571"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19902"
                           xFract="0.49751422"
                           y3="-0.0099"
                           yFract="-0.00117299"
                           z3="6.40758"
                           zFract="0.28836994"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01027"
                           xFract="0.00121682"
                           y3="-0.00717"
                           yFract="-0.00084953"
                           z3="6.39525"
                           zFract="0.28781503"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18996"
                           xFract="0.49644076"
                           y3="2.09198"
                           yFract="0.24786493"
                           z3="4.22587"
                           zFract="0.19018317"/>
                     <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="-0.07529"
                           xFract="-0.00892062"
                           y3="6.31902"
                           yFract="0.74869905"
                           z3="8.61929"
                           zFract="0.38790684"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35524"
                           xFract="0.75299052"
                           y3="4.2495"
                           yFract="0.50349526"
                           z3="4.26492"
                           zFract="0.19194059"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.27637"
                           xFract="0.50667891"
                           y3="6.32097"
                           yFract="0.74893009"
                           z3="8.54879"
                           zFract="0.38473402"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09784"
                           xFract="0.24855924"
                           y3="-0.00433"
                           yFract="-0.00051303"
                           z3="4.23435"
                           zFract="0.19056481"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0004"
                           xFract="-0.00004739"
                           y3="2.12758"
                           yFract="0.25208294"
                           z3="4.23395"
                           zFract="0.1905468"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04534"
                           xFract="0.00537204"
                           y3="4.20712"
                           yFract="0.49847393"
                           z3="6.45815"
                           zFract="0.29064581"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03791"
                           xFract="-0.00449171"
                           y3="6.31736"
                           yFract="0.74850237"
                           z3="4.22859"
                           zFract="0.19030558"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34408"
                           xFract="0.75166825"
                           y3="2.09388"
                           yFract="0.24809005"
                           z3="6.38781"
                           zFract="0.2874802"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22431"
                           xFract="0.50051066"
                           y3="2.11916"
                           yFract="0.25108531"
                           z3="8.5044"
                           zFract="0.38273627"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36668"
                           xFract="0.75434597"
                           y3="4.18601"
                           yFract="0.49597275"
                           z3="8.5586"
                           zFract="0.38517552"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.37268"
                           xFract="0.75505687"
                           y3="6.32841"
                           yFract="0.74981161"
                           z3="6.43151"
                           zFract="0.28944689"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07522"
                           xFract="0.24587915"
                           y3="6.33158"
                           yFract="0.7501872"
                           z3="6.21494"
                           zFract="0.27970027"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20522"
                           xFract="0.49824882"
                           y3="4.21479"
                           yFract="0.4993827"
                           z3="6.42951"
                           zFract="0.28935689"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.07552"
                           xFract="0.24591469"
                           y3="0.12223"
                           yFract="0.01448223"
                           z3="8.52357"
                           zFract="0.38359901"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03685"
                           xFract="0.00436611"
                           y3="2.11319"
                           yFract="0.25037796"
                           z3="6.41892"
                           zFract="0.28888029"/>
                     <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="2.09566"
                           xFract="0.24830095"
                           y3="-0.00607"
                           yFract="-0.00071919"
                           z3="6.44146"
                           zFract="0.28989469"/>
                     <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="-0.04448"
                           xFract="-0.00527014"
                           y3="-0.10399"
                           yFract="-0.01232109"
                           z3="4.2782"
                           zFract="0.19253825"/>
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                           id="a48"
                           x3="0.02181"
                           xFract="0.00258412"
                           y3="-0.00145"
                           yFract="-0.0001718"
                           z3="8.56454"
                           zFract="0.38544284"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24825237"
                           y3="2.16325"
                           yFract="0.25630924"
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                           zFract="0.38163051"/>
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           yFract="0.24628081"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
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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="0.25057346"
                           y3="6.26479"
                           yFract="0.7422737"
                           z3="10.14196"
                           zFract="0.45643384"/>
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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="6.31121"
                           xFract="0.7477737"
                           y3="-0.01952"
                           yFract="-0.0023128"
                           z3="4.22093"
                           zFract="0.18996085"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20773"
                           xFract="0.49854621"
                           y3="6.32276"
                           yFract="0.74914218"
                           z3="4.24814"
                           zFract="0.19118542"/>
                     <atom elementType="Ni"
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                           x3="2.10377"
                           xFract="0.24926185"
                           y3="2.1201"
                           yFract="0.25119668"
                           z3="6.38943"
                           zFract="0.28755311"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02606"
                           xFract="0.2400545"
                           y3="4.17188"
                           yFract="0.49429858"
                           z3="8.59264"
                           zFract="0.38670747"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3381"
                           xFract="0.75095972"
                           y3="0.01616"
                           yFract="0.00191469"
                           z3="8.54014"
                           zFract="0.38434473"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07523"
                           xFract="0.24588033"
                           y3="4.20281"
                           yFract="0.49796327"
                           z3="4.22803"
                           zFract="0.19028038"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01871"
                           xFract="-0.00221682"
                           y3="2.13595"
                           yFract="0.25307464"
                           z3="8.52515"
                           zFract="0.38367012"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19848"
                           xFract="0.49745024"
                           y3="-0.00884"
                           yFract="-0.00104739"
                           z3="6.40988"
                           zFract="0.28847345"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0103"
                           xFract="0.00122038"
                           y3="-0.00702"
                           yFract="-0.00083175"
                           z3="6.39801"
                           zFract="0.28793924"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18945"
                           xFract="0.49638033"
                           y3="2.0915"
                           yFract="0.24780806"
                           z3="4.2266"
                           zFract="0.19021602"/>
                     <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="-0.07511"
                           xFract="-0.00889929"
                           y3="6.31876"
                           yFract="0.74866825"
                           z3="8.62106"
                           zFract="0.3879865"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="6.35561"
                           xFract="0.75303436"
                           y3="4.24916"
                           yFract="0.50345498"
                           z3="4.26491"
                           zFract="0.19194014"/>
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                           x3="4.27623"
                           xFract="0.50666232"
                           y3="6.32029"
                           yFract="0.74884953"
                           z3="8.54964"
                           zFract="0.38477228"/>
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                           x3="2.09673"
                           xFract="0.24842773"
                           y3="-0.00416"
                           yFract="-0.00049289"
                           z3="4.23584"
                           zFract="0.19063186"/>
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                           id="a23"
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                           xFract="-0.00008175"
                           y3="2.12708"
                           yFract="0.2520237"
                           z3="4.23528"
                           zFract="0.19060666"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04538"
                           xFract="0.00537678"
                           y3="4.20676"
                           yFract="0.49843128"
                           z3="6.46043"
                           zFract="0.29074842"/>
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                           id="a30"
                           x3="-0.03797"
                           xFract="-0.00449882"
                           y3="6.31766"
                           yFract="0.74853791"
                           z3="4.22929"
                           zFract="0.19033708"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.34362"
                           xFract="0.75161374"
                           y3="2.09348"
                           yFract="0.24804265"
                           z3="6.38915"
                           zFract="0.2875405"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50053081"
                           y3="2.11952"
                           yFract="0.25112796"
                           z3="8.50561"
                           zFract="0.38279073"/>
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                           xFract="0.75436374"
                           y3="4.18615"
                           yFract="0.49598934"
                           z3="8.56012"
                           zFract="0.38524392"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.75508531"
                           y3="6.32803"
                           yFract="0.74976659"
                           z3="6.43265"
                           zFract="0.2894982"/>
                     <atom elementType="Zn"
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                           xFract="0.24583412"
                           y3="6.3322"
                           yFract="0.75026066"
                           z3="6.21631"
                           zFract="0.27976193"/>
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                           xFract="0.49823341"
                           y3="4.21406"
                           yFract="0.49929621"
                           z3="6.43129"
                           zFract="0.28943699"/>
                     <atom elementType="Zn"
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                           xFract="0.24584716"
                           y3="0.12128"
                           yFract="0.01436967"
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                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
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                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
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                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
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                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11914"
                           xFract="0.25108294"
                           y3="6.26468"
                           yFract="0.74226066"
                           z3="10.14163"
                           zFract="0.45641899"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30993"
                           xFract="0.74762204"
                           y3="-0.02236"
                           yFract="-0.00264929"
                           z3="4.2271"
                           zFract="0.19023852"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21115"
                           xFract="0.49895142"
                           y3="6.32366"
                           yFract="0.74924882"
                           z3="4.24927"
                           zFract="0.19123627"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10259"
                           xFract="0.24912204"
                           y3="2.11859"
                           yFract="0.25101777"
                           z3="6.39698"
                           zFract="0.28789289"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02473"
                           xFract="0.23989692"
                           y3="4.17357"
                           yFract="0.49449882"
                           z3="8.59509"
                           zFract="0.38681773"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33632"
                           xFract="0.75074882"
                           y3="0.01602"
                           yFract="0.0018981"
                           z3="8.54765"
                           zFract="0.38468272"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07524"
                           xFract="0.24588152"
                           y3="4.20155"
                           yFract="0.49781398"
                           z3="4.22588"
                           zFract="0.19018362"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.02096"
                           xFract="-0.00248341"
                           y3="2.13687"
                           yFract="0.25318365"
                           z3="8.53443"
                           zFract="0.38408776"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19816"
                           xFract="0.49741232"
                           y3="-0.00703"
                           yFract="-0.00083294"
                           z3="6.41907"
                           zFract="0.28888704"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00856"
                           xFract="0.00101422"
                           y3="-0.00615"
                           yFract="-0.00072867"
                           z3="6.40808"
                           zFract="0.28839244"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18792"
                           xFract="0.49619905"
                           y3="2.08943"
                           yFract="0.2475628"
                           z3="4.22955"
                           zFract="0.19034878"/>
                     <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="-0.07954"
                           xFract="-0.00942417"
                           y3="6.3162"
                           yFract="0.74836493"
                           z3="8.62778"
                           zFract="0.38828893"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35615"
                           xFract="0.75309834"
                           y3="4.24863"
                           yFract="0.50339218"
                           z3="4.2665"
                           zFract="0.1920117"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.27776"
                           xFract="0.5068436"
                           y3="6.31775"
                           yFract="0.74854858"
                           z3="8.55069"
                           zFract="0.38481953"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09273"
                           xFract="0.24795379"
                           y3="-0.00233"
                           yFract="-0.00027607"
                           z3="4.24006"
                           zFract="0.19082178"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00083"
                           xFract="-0.00009834"
                           y3="2.12576"
                           yFract="0.2518673"
                           z3="4.24115"
                           zFract="0.19087084"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04499"
                           xFract="0.00533057"
                           y3="4.20606"
                           yFract="0.49834834"
                           z3="6.46843"
                           zFract="0.29110846"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03759"
                           xFract="-0.00445379"
                           y3="6.31807"
                           yFract="0.74858649"
                           z3="4.23254"
                           zFract="0.19048335"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3419"
                           xFract="0.75140995"
                           y3="2.09179"
                           yFract="0.24784242"
                           z3="6.39448"
                           zFract="0.28778038"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22425"
                           xFract="0.50050355"
                           y3="2.1206"
                           yFract="0.25125592"
                           z3="8.51124"
                           zFract="0.3830441"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36831"
                           xFract="0.7545391"
                           y3="4.18786"
                           yFract="0.49619194"
                           z3="8.56591"
                           zFract="0.3855045"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.37164"
                           xFract="0.75493365"
                           y3="6.32705"
                           yFract="0.74965047"
                           z3="6.43824"
                           zFract="0.28974977"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07322"
                           xFract="0.24564218"
                           y3="6.33269"
                           yFract="0.75031872"
                           z3="6.22117"
                           zFract="0.27998065"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2046"
                           xFract="0.49817536"
                           y3="4.2127"
                           yFract="0.49913507"
                           z3="6.43734"
                           zFract="0.28970927"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.07336"
                           xFract="0.24565877"
                           y3="0.11808"
                           yFract="0.01399052"
                           z3="8.53828"
                           zFract="0.38426103"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03917"
                           xFract="0.004641"
                           y3="2.11378"
                           yFract="0.25044787"
                           z3="6.44157"
                           zFract="0.28989964"/>
                     <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="2.09396"
                           xFract="0.24809953"
                           y3="-0.00727"
                           yFract="-0.00086137"
                           z3="6.45688"
                           zFract="0.29058866"/>
                     <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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                           xFract="-0.00536967"
                           y3="-0.09984"
                           yFract="-0.01182938"
                           z3="4.28534"
                           zFract="0.19285959"/>
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                           xFract="0.00198697"
                           y3="-0.00301"
                           yFract="-0.00035664"
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                           zFract="0.38590864"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24823578"
                           y3="2.15961"
                           yFract="0.25587796"
                           z3="4.32783"
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                           xFract="0.24663389"
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                           zFract="0.38224527"/>
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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="0.49606754"
                           y3="2.07949"
                           yFract="0.24638507"
                           z3="6.35385"
                           zFract="0.28595185"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75070616"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="-0.01598"
                           yFract="-0.00189336"
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                           xFract="0.49311256"
                           y3="-0.01505"
                           yFract="-0.00178318"
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                           zFract="0.38587849"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
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                           xFract="0.74783057"
                           y3="2.09152"
                           yFract="0.24781043"
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                           zFract="0.19247795"/>
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                           xFract="0.75095379"
                           y3="2.07562"
                           yFract="0.24592654"
                           z3="8.53591"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.12268"
                           xFract="0.25150237"
                           y3="6.26422"
                           yFract="0.74220616"
                           z3="10.14004"
                           zFract="0.45634743"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30595"
                           xFract="0.74715047"
                           y3="-0.01899"
                           yFract="-0.00225"
                           z3="4.23174"
                           zFract="0.19044734"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21964"
                           xFract="0.49995735"
                           y3="6.32528"
                           yFract="0.74944076"
                           z3="4.25332"
                           zFract="0.19141854"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09931"
                           xFract="0.24873341"
                           y3="2.11756"
                           yFract="0.25089573"
                           z3="6.40378"
                           zFract="0.28819892"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0233"
                           xFract="0.23972749"
                           y3="4.16875"
                           yFract="0.49392773"
                           z3="8.59915"
                           zFract="0.38700045"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33382"
                           xFract="0.75045261"
                           y3="0.01445"
                           yFract="0.00171209"
                           z3="8.55453"
                           zFract="0.38499235"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07583"
                           xFract="0.24595142"
                           y3="4.19969"
                           yFract="0.4975936"
                           z3="4.22425"
                           zFract="0.19011026"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.02104"
                           xFract="-0.00249289"
                           y3="2.13776"
                           yFract="0.2532891"
                           z3="8.54453"
                           zFract="0.3845423"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.1987"
                           xFract="0.4974763"
                           y3="-0.01007"
                           yFract="-0.00119313"
                           z3="6.42556"
                           zFract="0.28917912"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00657"
                           xFract="0.00077844"
                           y3="-0.00564"
                           yFract="-0.00066825"
                           z3="6.41604"
                           zFract="0.28875068"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18832"
                           xFract="0.49624645"
                           y3="2.0884"
                           yFract="0.24744076"
                           z3="4.23402"
                           zFract="0.19054995"/>
                     <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="-0.08794"
                           xFract="-0.01041943"
                           y3="6.31317"
                           yFract="0.74800592"
                           z3="8.63675"
                           zFract="0.38869262"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35533"
                           xFract="0.75300118"
                           y3="4.24845"
                           yFract="0.50337085"
                           z3="4.27148"
                           zFract="0.19223582"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.28056"
                           xFract="0.50717536"
                           y3="6.3176"
                           yFract="0.74853081"
                           z3="8.55106"
                           zFract="0.38483618"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09222"
                           xFract="0.24789336"
                           y3="-0.00034"
                           yFract="-0.00004028"
                           z3="4.24271"
                           zFract="0.19094104"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00091"
                           xFract="-0.00010782"
                           y3="2.12774"
                           yFract="0.2521019"
                           z3="4.24672"
                           zFract="0.19112151"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04221"
                           xFract="0.00500118"
                           y3="4.20631"
                           yFract="0.49837796"
                           z3="6.47096"
                           zFract="0.29122232"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03655"
                           xFract="-0.00433057"
                           y3="6.31907"
                           yFract="0.74870498"
                           z3="4.23595"
                           zFract="0.19063681"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34179"
                           xFract="0.75139692"
                           y3="2.09223"
                           yFract="0.24789455"
                           z3="6.39985"
                           zFract="0.28802205"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2220"
                           xFract="0.50023697"
                           y3="2.12024"
                           yFract="0.25121327"
                           z3="8.52041"
                           zFract="0.3834568"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36998"
                           xFract="0.75473697"
                           y3="4.18844"
                           yFract="0.49626066"
                           z3="8.57279"
                           zFract="0.38581413"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36891"
                           xFract="0.75461019"
                           y3="6.32826"
                           yFract="0.74979384"
                           z3="6.44321"
                           zFract="0.28997345"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07336"
                           xFract="0.24565877"
                           y3="6.3298"
                           yFract="0.7499763"
                           z3="6.21996"
                           zFract="0.27992619"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20284"
                           xFract="0.49796682"
                           y3="4.21384"
                           yFract="0.49927014"
                           z3="6.43938"
                           zFract="0.28980108"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.07422"
                           xFract="0.24576066"
                           y3="0.11871"
                           yFract="0.01406517"
                           z3="8.54546"
                           zFract="0.38458416"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.03628"
                           xFract="0.00429858"
                           y3="2.11515"
                           yFract="0.25061019"
                           z3="6.45391"
                           zFract="0.290455"/>
                     <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="2.0943"
                           xFract="0.24813981"
                           y3="-0.00687"
                           yFract="-0.00081398"
                           z3="6.46863"
                           zFract="0.29111746"/>
                     <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="-0.00537915"
                           y3="-0.09666"
                           yFract="-0.01145261"
                           z3="4.28829"
                           zFract="0.19299235"/>
                     <atom elementType="O"
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                           x3="0.01616"
                           xFract="0.00191469"
                           y3="-0.00336"
                           yFract="-0.0003981"
                           z3="8.58236"
                           zFract="0.38624482"/>
                     <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="0.24804028"
                           y3="2.15876"
                           yFract="0.25577725"
                           z3="4.33426"
                           zFract="0.19506121"/>
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                           xFract="0.24670735"
                           y3="2.1710"
                           yFract="0.25722749"
                           z3="8.50272"
                           zFract="0.38266067"/>
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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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                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12322"
                           xFract="0.25156635"
                           y3="6.26401"
                           yFract="0.74218128"
                           z3="10.1438"
                           zFract="0.45651665"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3058"
                           xFract="0.7471327"
                           y3="-0.01825"
                           yFract="-0.00216232"
                           z3="4.23187"
                           zFract="0.1904532"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21845"
                           xFract="0.49981635"
                           y3="6.32514"
                           yFract="0.74942417"
                           z3="4.2538"
                           zFract="0.19144014"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.0990"
                           xFract="0.24869668"
                           y3="2.11746"
                           yFract="0.25088389"
                           z3="6.40451"
                           zFract="0.28823177"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02361"
                           xFract="0.23976422"
                           y3="4.16792"
                           yFract="0.49382938"
                           z3="8.60002"
                           zFract="0.3870396"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33368"
                           xFract="0.75043602"
                           y3="0.01502"
                           yFract="0.00177962"
                           z3="8.55571"
                           zFract="0.38504545"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07614"
                           xFract="0.24598815"
                           y3="4.19947"
                           yFract="0.49756754"
                           z3="4.22438"
                           zFract="0.19011611"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.02115"
                           xFract="-0.00250592"
                           y3="2.1375"
                           yFract="0.25325829"
                           z3="8.54617"
                           zFract="0.38461611"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19837"
                           xFract="0.4974372"
                           y3="-0.01041"
                           yFract="-0.00123341"
                           z3="6.42591"
                           zFract="0.28919487"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00677"
                           xFract="0.00080213"
                           y3="-0.00603"
                           yFract="-0.00071445"
                           z3="6.41668"
                           zFract="0.28877948"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18844"
                           xFract="0.49626066"
                           y3="2.08843"
                           yFract="0.24744431"
                           z3="4.23489"
                           zFract="0.19058911"/>
                     <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="-0.08762"
                           xFract="-0.01038152"
                           y3="6.31305"
                           yFract="0.74799171"
                           z3="8.63752"
                           zFract="0.38872727"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35525"
                           xFract="0.75299171"
                           y3="4.24836"
                           yFract="0.50336019"
                           z3="4.27248"
                           zFract="0.19228083"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.28035"
                           xFract="0.50715047"
                           y3="6.31777"
                           yFract="0.74855095"
                           z3="8.5517"
                           zFract="0.38486499"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09265"
                           xFract="0.24794431"
                           y3="-0.00014"
                           yFract="-0.00001659"
                           z3="4.24305"
                           zFract="0.19095635"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00098"
                           xFract="-0.00011611"
                           y3="2.12835"
                           yFract="0.25217417"
                           z3="4.2473"
                           zFract="0.19114761"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04198"
                           xFract="0.00497393"
                           y3="4.20669"
                           yFract="0.49842299"
                           z3="6.47039"
                           zFract="0.29119667"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03664"
                           xFract="-0.00434123"
                           y3="6.31936"
                           yFract="0.74873934"
                           z3="4.23645"
                           zFract="0.19065932"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34148"
                           xFract="0.75136019"
                           y3="2.09272"
                           yFract="0.24795261"
                           z3="6.40129"
                           zFract="0.28808686"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22179"
                           xFract="0.50021209"
                           y3="2.12032"
                           yFract="0.25122275"
                           z3="8.52198"
                           zFract="0.38352745"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36988"
                           xFract="0.75472512"
                           y3="4.1876"
                           yFract="0.49616114"
                           z3="8.57412"
                           zFract="0.38587399"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36892"
                           xFract="0.75461137"
                           y3="6.32867"
                           yFract="0.74984242"
                           z3="6.44343"
                           zFract="0.28998335"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07327"
                           xFract="0.2456481"
                           y3="6.32941"
                           yFract="0.74993009"
                           z3="6.21978"
                           zFract="0.27991809"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20239"
                           xFract="0.49791351"
                           y3="4.21372"
                           yFract="0.49925592"
                           z3="6.4394"
                           zFract="0.28980198"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.07434"
                           xFract="0.24577488"
                           y3="0.11846"
                           yFract="0.01403555"
                           z3="8.54596"
                           zFract="0.38460666"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03521"
                           xFract="0.0041718"
                           y3="2.11604"
                           yFract="0.25071564"
                           z3="6.45475"
                           zFract="0.2904928"/>
                     <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="2.0945"
                           xFract="0.24816351"
                           y3="-0.00665"
                           yFract="-0.00078791"
                           z3="6.46924"
                           zFract="0.29114491"/>
                     <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="-0.04542"
                           xFract="-0.00538152"
                           y3="-0.09632"
                           yFract="-0.01141232"
                           z3="4.28857"
                           zFract="0.19300495"/>
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                           id="a48"
                           x3="0.01595"
                           xFract="0.00188981"
                           y3="-0.0034"
                           yFract="-0.00040284"
                           z3="8.58324"
                           zFract="0.38628443"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24802607"
                           y3="2.15888"
                           yFract="0.25579147"
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                           zFract="0.19508731"/>
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                           xFract="0.24668602"
                           y3="2.17073"
                           yFract="0.2571955"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49594313"
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                           yFract="0.24649408"
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25154621"
                           y3="6.26406"
                           yFract="0.7421872"
                           z3="10.14312"
                           zFract="0.45648605"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30593"
                           xFract="0.7471481"
                           y3="-0.01851"
                           yFract="-0.00219313"
                           z3="4.23177"
                           zFract="0.19044869"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21847"
                           xFract="0.49981872"
                           y3="6.32513"
                           yFract="0.74942299"
                           z3="4.2536"
                           zFract="0.19143114"/>
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                           x3="2.09914"
                           xFract="0.24871327"
                           y3="2.11749"
                           yFract="0.25088744"
                           z3="6.40425"
                           zFract="0.28822007"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02358"
                           xFract="0.23976066"
                           y3="4.16822"
                           yFract="0.49386493"
                           z3="8.59976"
                           zFract="0.3870279"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.33376"
                           xFract="0.7504455"
                           y3="0.01495"
                           yFract="0.00177133"
                           z3="8.55535"
                           zFract="0.38502925"/>
                     <atom elementType="Ni"
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                           x3="2.07606"
                           xFract="0.24597867"
                           y3="4.19955"
                           yFract="0.49757701"
                           z3="4.22438"
                           zFract="0.19011611"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.02114"
                           xFract="-0.00250474"
                           y3="2.13753"
                           yFract="0.25326185"
                           z3="8.54565"
                           zFract="0.38459271"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19841"
                           xFract="0.49744194"
                           y3="-0.01025"
                           yFract="-0.00121445"
                           z3="6.42574"
                           zFract="0.28918722"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00677"
                           xFract="0.00080213"
                           y3="-0.00596"
                           yFract="-0.00070616"
                           z3="6.41642"
                           zFract="0.28876778"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18839"
                           xFract="0.49625474"
                           y3="2.08844"
                           yFract="0.2474455"
                           z3="4.23463"
                           zFract="0.19057741"/>
                     <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="-0.08748"
                           xFract="-0.01036493"
                           y3="6.31314"
                           yFract="0.74800237"
                           z3="8.63718"
                           zFract="0.38871197"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.35529"
                           xFract="0.75299645"
                           y3="4.24838"
                           yFract="0.50336256"
                           z3="4.27216"
                           zFract="0.19226643"/>
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                           xFract="0.50714692"
                           y3="6.31772"
                           yFract="0.74854502"
                           z3="8.55158"
                           zFract="0.38485959"/>
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                           x3="2.09255"
                           xFract="0.24793246"
                           y3="-0.00022"
                           yFract="-0.00002607"
                           z3="4.24295"
                           zFract="0.19095185"/>
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                           xFract="-0.00011493"
                           y3="2.12817"
                           yFract="0.25215284"
                           z3="4.24708"
                           zFract="0.19113771"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0421"
                           xFract="0.00498815"
                           y3="4.20661"
                           yFract="0.49841351"
                           z3="6.47049"
                           zFract="0.29120117"/>
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                           id="a30"
                           x3="-0.03665"
                           xFract="-0.00434242"
                           y3="6.31928"
                           yFract="0.74872986"
                           z3="4.23629"
                           zFract="0.19065212"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34153"
                           xFract="0.75136611"
                           y3="2.0926"
                           yFract="0.24793839"
                           z3="6.40091"
                           zFract="0.28806976"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50022393"
                           y3="2.12032"
                           yFract="0.25122275"
                           z3="8.52147"
                           zFract="0.3835045"/>
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                           xFract="0.75472393"
                           y3="4.18776"
                           yFract="0.49618009"
                           z3="8.57372"
                           zFract="0.38585599"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.36898"
                           xFract="0.75461848"
                           y3="6.32855"
                           yFract="0.7498282"
                           z3="6.44329"
                           zFract="0.28997705"/>
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                           xFract="0.2456481"
                           y3="6.32957"
                           yFract="0.74994905"
                           z3="6.21989"
                           zFract="0.27992304"/>
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                           xFract="0.49792891"
                           y3="4.2137"
                           yFract="0.49925355"
                           z3="6.43939"
                           zFract="0.28980153"/>
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                           xFract="0.24576777"
                           y3="0.11847"
                           yFract="0.01403673"
                           z3="8.54576"
                           zFract="0.38459766"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a25 a52" order="S"/>
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                     <bond atomRefs2="a26 a52" order="S"/>
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                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
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                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a33 a64" order="S"/>
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                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12353"
                           xFract="0.25160308"
                           y3="6.26394"
                           yFract="0.74217299"
                           z3="10.14249"
                           zFract="0.4564577"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30608"
                           xFract="0.74716588"
                           y3="-0.01802"
                           yFract="-0.00213507"
                           z3="4.23184"
                           zFract="0.19045185"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21645"
                           xFract="0.49957938"
                           y3="6.32478"
                           yFract="0.74938152"
                           z3="4.25396"
                           zFract="0.19144734"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09891"
                           xFract="0.24868602"
                           y3="2.1176"
                           yFract="0.25090047"
                           z3="6.40491"
                           zFract="0.28824977"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.02399"
                           xFract="0.23980924"
                           y3="4.16764"
                           yFract="0.49379621"
                           z3="8.60058"
                           zFract="0.38706481"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3337"
                           xFract="0.75043839"
                           y3="0.01579"
                           yFract="0.00187085"
                           z3="8.55666"
                           zFract="0.38508821"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.07637"
                           xFract="0.2460154"
                           y3="4.19937"
                           yFract="0.49755569"
                           z3="4.22465"
                           zFract="0.19012826"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.02141"
                           xFract="-0.00253673"
                           y3="2.13721"
                           yFract="0.25322393"
                           z3="8.54727"
                           zFract="0.38466562"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19797"
                           xFract="0.49738981"
                           y3="-0.01032"
                           yFract="-0.00122275"
                           z3="6.42602"
                           zFract="0.28919982"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.00708"
                           xFract="0.00083886"
                           y3="-0.00644"
                           yFract="-0.00076303"
                           z3="6.41696"
                           zFract="0.28879208"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.18848"
                           xFract="0.4962654"
                           y3="2.08854"
                           yFract="0.24745735"
                           z3="4.23549"
                           zFract="0.19061611"/>
                     <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="-0.0865"
                           xFract="-0.01024882"
                           y3="6.31309"
                           yFract="0.74799645"
                           z3="8.63738"
                           zFract="0.38872097"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35532"
                           xFract="0.7530"
                           y3="4.24828"
                           yFract="0.50335071"
                           z3="4.27318"
                           zFract="0.19231233"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.27989"
                           xFract="0.50709597"
                           y3="6.31784"
                           yFract="0.74855924"
                           z3="8.55237"
                           zFract="0.38489514"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.09298"
                           xFract="0.24798341"
                           y3="-0.00005"
                           yFract="-0.00000592"
                           z3="4.24332"
                           zFract="0.1909685"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00104"
                           xFract="-0.00012322"
                           y3="2.12874"
                           yFract="0.25222038"
                           z3="4.24758"
                           zFract="0.19116022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04191"
                           xFract="0.00496564"
                           y3="4.20709"
                           yFract="0.49847038"
                           z3="6.46989"
                           zFract="0.29117417"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03685"
                           xFract="-0.00436611"
                           y3="6.31952"
                           yFract="0.74875829"
                           z3="4.23679"
                           zFract="0.19067462"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3411"
                           xFract="0.75131517"
                           y3="2.09316"
                           yFract="0.24800474"
                           z3="6.40256"
                           zFract="0.28814401"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22174"
                           xFract="0.50020616"
                           y3="2.12049"
                           yFract="0.25124289"
                           z3="8.52295"
                           zFract="0.38357111"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.36968"
                           xFract="0.75470142"
                           y3="4.18671"
                           yFract="0.49605569"
                           z3="8.57506"
                           zFract="0.38591629"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36923"
                           xFract="0.7546481"
                           y3="6.32886"
                           yFract="0.74986493"
                           z3="6.44341"
                           zFract="0.28998245"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07298"
                           xFract="0.24561374"
                           y3="6.32925"
                           yFract="0.74991114"
                           z3="6.22005"
                           zFract="0.27993024"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20204"
                           xFract="0.49787204"
                           y3="4.21341"
                           yFract="0.49921919"
                           z3="6.43953"
                           zFract="0.28980783"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.0743"
                           xFract="0.24577014"
                           y3="0.11797"
                           yFract="0.01397749"
                           z3="8.54623"
                           zFract="0.38461881"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0343"
                           xFract="0.00406398"
                           y3="2.11614"
                           yFract="0.25072749"
                           z3="6.4552"
                           zFract="0.29051305"/>
                     <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="2.09456"
                           xFract="0.24817062"
                           y3="-0.00652"
                           yFract="-0.00077251"
                           z3="6.46925"
                           zFract="0.29114536"/>
                     <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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                           xFract="-0.00537796"
                           y3="-0.09604"
                           yFract="-0.01137915"
                           z3="4.28881"
                           zFract="0.19301575"/>
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                           xFract="0.00185308"
                           y3="-0.00344"
                           yFract="-0.00040758"
                           z3="8.58378"
                           zFract="0.38630873"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25580095"
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                           yFract="0.25717299"
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                           xFract="0.5000"
                           y3="2.1100"
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                           yFract="0.24650474"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74805687"
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                           yFract="0.24738863"
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                           xFract="0.75066706"
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                           yFract="0.24643009"
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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="0.01052014"
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                           yFract="0.74827488"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                     <atom elementType="O"
                           id="a65"
                           x3="2.08354"
                           xFract="0.24686493"
                           y3="4.22296"
                           yFract="0.50035071"
                           z3="6.50518"
                           zFract="0.29276238"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.00173"
                           xFract="-0.00020498"
                           y3="4.31344"
                           yFract="0.51107109"
                           z3="4.15584"
                           zFract="0.1870315"/>
                     <atom elementType="O"
                           id="a68"
                           x3="-0.00465"
                           xFract="-0.00055095"
                           y3="4.21282"
                           yFract="0.49914929"
                           z3="8.89374"
                           zFract="0.40025833"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.19033"
                           xFract="0.25951777"
                           y3="6.24825"
                           yFract="0.74031398"
                           z3="4.20315"
                           zFract="0.18916067"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.10458"
                           xFract="0.24935782"
                           y3="6.28549"
                           yFract="0.7447263"
                           z3="9.16522"
                           zFract="0.41247615"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a73"
                           x3="4.1245"
                           xFract="0.48868483"
                           y3="6.34376"
                           yFract="0.75163033"
                           z3="6.50426"
                           zFract="0.29272097"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a75"
                           x3="6.37428"
                           xFract="0.75524645"
                           y3="4.23199"
                           yFract="0.50142062"
                           z3="6.38588"
                           zFract="0.28739334"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.21058"
                           xFract="0.49888389"
                           y3="4.2179"
                           yFract="0.49975118"
                           z3="4.29142"
                           zFract="0.19313321"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.22079"
                           xFract="0.5000936"
                           y3="4.22078"
                           yFract="0.50009242"
                           z3="8.61101"
                           zFract="0.3875342"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.23065"
                           xFract="0.73822867"
                           y3="6.36692"
                           yFract="0.75437441"
                           z3="4.33635"
                           zFract="0.19515527"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.31341"
                           xFract="0.74803436"
                           y3="6.34127"
                           yFract="0.75133531"
                           z3="8.65141"
                           zFract="0.38935239"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a59" order="S"/>
                     <bond atomRefs2="a2 a54" order="S"/>
                     <bond atomRefs2="a2 a56" order="S"/>
                     <bond atomRefs2="a3 a60" order="S"/>
                     <bond atomRefs2="a3 a54" order="S"/>
                     <bond atomRefs2="a3 a57" order="S"/>
                     <bond atomRefs2="a4 a79" order="S"/>
                     <bond atomRefs2="a4 a74" order="S"/>
                     <bond atomRefs2="a4 a76" order="S"/>
                     <bond atomRefs2="a4 a59" order="S"/>
                     <bond atomRefs2="a5 a70" order="S"/>
                     <bond atomRefs2="a5 a72" order="S"/>
                     <bond atomRefs2="a5 a77" order="S"/>
                     <bond atomRefs2="a5 a80" order="S"/>
                     <bond atomRefs2="a6 a50" order="S"/>
                     <bond atomRefs2="a6 a45" order="S"/>
                     <bond atomRefs2="a6 a51" order="S"/>
                     <bond atomRefs2="a6 a43" order="S"/>
                     <bond atomRefs2="a6 a65" order="S"/>
                     <bond atomRefs2="a6 a53" order="S"/>
                     <bond atomRefs2="a7 a65" order="S"/>
                     <bond atomRefs2="a7 a68" order="S"/>
                     <bond atomRefs2="a7 a51" order="S"/>
                     <bond atomRefs2="a8 a49" order="S"/>
                     <bond atomRefs2="a8 a44" order="S"/>
                     <bond atomRefs2="a8 a46" order="S"/>
                     <bond atomRefs2="a8 a56" order="S"/>
                     <bond atomRefs2="a9 a61" order="S"/>
                     <bond atomRefs2="a9 a55" order="S"/>
                     <bond atomRefs2="a10 a70" order="S"/>
                     <bond atomRefs2="a10 a64" order="S"/>
                     <bond atomRefs2="a10 a67" order="S"/>
                     <bond atomRefs2="a10 a50" order="S"/>
                     <bond atomRefs2="a10 a77" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a51" order="S"/>
                     <bond atomRefs2="a11 a68" order="S"/>
                     <bond atomRefs2="a12 a62" order="S"/>
                     <bond atomRefs2="a12 a69" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a66" order="S"/>
                     <bond atomRefs2="a13 a57" order="S"/>
                     <bond atomRefs2="a13 a53" order="S"/>
                     <bond atomRefs2="a13 a58" order="S"/>
                     <bond atomRefs2="a13 a55" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a44" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a60" order="S"/>
                     <bond atomRefs2="a16 a52" order="S"/>
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                     <bond atomRefs2="a16 a53" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a77" order="S"/>
                     <bond atomRefs2="a16 a50" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a79" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a69" order="S"/>
                     <bond atomRefs2="a18 a63" order="S"/>
                     <bond atomRefs2="a18 a68" order="S"/>
                     <bond atomRefs2="a18 a71" order="S"/>
                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a81" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a80" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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 0.003 0.001 0.006 0.002 -0.001 0.005 0.003 0.009 0.004 0.003 -0.001 -0.001 0.001 0.000 0.001 -0.000 0.001 -0.000 0.005 0.001 0.013 0.003 -0.001 -0.003 -0.000 0.001 -0.001 -0.004 -0.003 0.003 0.002 -0.001 0.005 0.013 0.001 -0.002 0.003 -0.001 0.013 0.020 -0.003 0.010 0.005 0.006 -0.001 0.001 0.009 0.001 0.003 0.013 0.001 0.005 0.002 0.007 -0.000 0.009 0.005 -0.000 0.002 0.009 0.000 0.002 0.004 0.016 0.003 0.003 0.009 0.003 0.004 0.004 0.008 0.005 0.007 0.003 0.003 0.008 0.005 0.002 0.008 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 0.005 -0.001 0.005 -0.003 -0.003 0.014 0.007 0.012 0.004 0.006 -0.002 0.000 0.001 0.001 0.001 -0.001 0.002 0.000 0.006 0.001 0.011 -0.000 -0.001 -0.002 -0.000 -0.005 -0.001 -0.004 0.003 0.002 0.004 0.002 0.005 0.011 -0.001 0.001 0.004 0.002 0.013 0.017 -0.138 0.175 0.084 0.070 -0.025 -0.061 0.101 -0.088 -0.022 0.163 0.017 0.055 0.019 0.118 0.075 0.082 0.054 -0.038 0.005 0.097 0.024 0.050 0.010 0.218 0.014 -0.023 0.148 0.014 0.021 0.030 0.175 0.062 0.109 0.057 0.030 0.102 0.058 0.053 0.086 0.048</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 -1.256 1.255 1.419 1.390 1.397 1.445 1.379 1.441 1.349 1.441 -0.001 -0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.002 0.000 -0.177 -0.399 0.328 0.567 -0.209 -0.286 -0.138 0.506 -0.368 -0.458 0.007 0.013 0.005 0.008 -0.006 0.004 0.006 0.010 0.008 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 -1.248 1.255 1.430 1.389 1.393 1.465 1.390 1.461 1.357 1.450 -0.004 -0.001 0.003 0.001 0.002 -0.001 0.004 -0.000 0.014 0.003 -0.153 -0.396 0.325 0.562 -0.210 -0.289 -0.139 0.498 -0.368 -0.454 0.013 0.014 0.015 0.032 -0.006 0.002 0.013 0.010 0.035 0.048 -0.142 0.185 0.090 0.076 -0.026 -0.060 0.110 -0.087 -0.019 0.176 0.018 0.059 0.021 0.125 0.075 0.091 0.059 -0.038 0.007 0.106 0.024 0.053 0.014 0.234 0.017 -0.020 0.157 0.018 0.026 0.035 0.183 0.067 0.116 0.060 0.033 0.111 0.062 0.055 0.094 0.052</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.289</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.145</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.696</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">13.130</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-425.43682777</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-425.42131584</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-425.42907180</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6424</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1243019E-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="2.12353"
                        xFract="0.25160308"
                        y3="6.26394"
                        yFract="0.74217299"
                        z3="10.14249"
                        zFract="0.4564577"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.30608"
                        xFract="0.74716588"
                        y3="-0.01802"
                        yFract="-0.00213507"
                        z3="4.23184"
                        zFract="0.19045185"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.21645"
                        xFract="0.49957938"
                        y3="6.32478"
                        yFract="0.74938152"
                        z3="4.25396"
                        zFract="0.19144734"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.09891"
                        xFract="0.24868602"
                        y3="2.1176"
                        yFract="0.25090047"
                        z3="6.40491"
                        zFract="0.28824977"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.02399"
                        xFract="0.23980924"
                        y3="4.16764"
                        yFract="0.49379621"
                        z3="8.60058"
                        zFract="0.38706481"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.3337"
                        xFract="0.75043839"
                        y3="0.01579"
                        yFract="0.00187085"
                        z3="8.55666"
                        zFract="0.38508821"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.07637"
                        xFract="0.2460154"
                        y3="4.19937"
                        yFract="0.49755569"
                        z3="4.22465"
                        zFract="0.19012826"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="-0.02141"
                        xFract="-0.00253673"
                        y3="2.13721"
                        yFract="0.25322393"
                        z3="8.54727"
                        zFract="0.38466562"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.19797"
                        xFract="0.49738981"
                        y3="-0.01032"
                        yFract="-0.00122275"
                        z3="6.42602"
                        zFract="0.28919982"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
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                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a75" order="S"/>
                  <bond atomRefs2="a33 a72" order="S"/>
                  <bond atomRefs2="a33 a74" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a33 a64" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a61" order="S"/>
                  <bond atomRefs2="a34 a78" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a81" order="S"/>
                  <bond atomRefs2="a35 a75" order="S"/>
                  <bond atomRefs2="a35 a78" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a37 a81" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a80" order="S"/>
                  <bond atomRefs2="a37 a73" order="S"/>
                  <bond atomRefs2="a38 a70" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a38 a65" order="S"/>
                  <bond atomRefs2="a38 a73" order="S"/>
                  <bond atomRefs2="a39 a78" order="S"/>
                  <bond atomRefs2="a39 a77" order="S"/>
                  <bond atomRefs2="a39 a73" order="S"/>
                  <bond atomRefs2="a39 a75" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a41 a69" order="S"/>
                  <bond atomRefs2="a41 a64" order="S"/>
                  <bond atomRefs2="a41 a66" order="S"/>
                  <bond atomRefs2="a41 a49" order="S"/>
                  <bond atomRefs2="a41 a76" order="S"/>
               </bondArray>
               <formula concise="HCu10Mg10Ni10O40Zn10">
                  <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
