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<module xmlns="http://www.xml-cml.org/schema"
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        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>
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               </parameter>
               <parameter dictRef="cc:programVersion">
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         <module dictRef="cc:initialization" id="initialization">
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                  <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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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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               <parameter dictRef="v:idipol">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           zFract="0.42833753"/>
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                           y3="0.01439"
                           yFract="0.00170498"
                           z3="8.44122"
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                           y3="2.12537"
                           yFract="0.25182109"
                           z3="4.18763"
                           zFract="0.1884622"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="0.00737"
                           yFract="0.00087322"
                           z3="4.19723"
                           zFract="0.18889424"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49730213"
                           y3="4.20315"
                           yFract="0.49800355"
                           z3="6.36473"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00275"
                           y3="2.10174"
                           yFract="0.24902133"
                           z3="8.51315"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a11"
                           x3="0.00039"
                           xFract="0.00004621"
                           y3="6.33965"
                           yFract="0.75114336"
                           z3="8.45223"
                           zFract="0.38038839"/>
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                           id="a12"
                           x3="0.02157"
                           xFract="0.00255569"
                           y3="0.02573"
                           yFract="0.00304858"
                           z3="6.37501"
                           zFract="0.28690414"/>
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                           id="a13"
                           x3="6.31597"
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                           y3="0.02614"
                           yFract="0.00309716"
                           z3="4.21257"
                           zFract="0.18958461"/>
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                           id="a14"
                           x3="4.22072"
                           xFract="0.50008531"
                           y3="6.33196"
                           yFract="0.75023223"
                           z3="4.23002"
                           zFract="0.19036994"/>
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                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
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                           xFract="0.25170024"
                           y3="6.30643"
                           yFract="0.74720735"
                           z3="6.37299"
                           zFract="0.28681323"/>
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                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.19736"
                           xFract="0.49731754"
                           y3="2.11335"
                           yFract="0.25039692"
                           z3="8.68637"
                           zFract="0.39092574"/>
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                           id="a25"
                           x3="2.10623"
                           xFract="0.24955332"
                           y3="4.19102"
                           yFract="0.49656635"
                           z3="8.70213"
                           zFract="0.39163501"/>
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                           id="a26"
                           x3="2.11858"
                           xFract="0.25101659"
                           y3="4.20423"
                           yFract="0.49813152"
                           z3="4.19081"
                           zFract="0.18860531"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.34992"
                           xFract="0.75236019"
                           y3="6.36726"
                           yFract="0.75441469"
                           z3="9.50868"
                           zFract="0.42793339"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.35209"
                           xFract="0.7526173"
                           y3="0.08095"
                           yFract="0.00959123"
                           z3="8.43213"
                           zFract="0.3794838"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20293"
                           xFract="0.49797749"
                           y3="2.12598"
                           yFract="0.25189336"
                           z3="4.18671"
                           zFract="0.18842079"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11721"
                           xFract="0.25085427"
                           y3="0.00742"
                           yFract="0.00087915"
                           z3="4.19576"
                           zFract="0.18882808"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19413"
                           xFract="0.49693483"
                           y3="4.20015"
                           yFract="0.4976481"
                           z3="6.35852"
                           zFract="0.28616202"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.02512"
                           xFract="0.0029763"
                           y3="2.10127"
                           yFract="0.24896564"
                           z3="8.51494"
                           zFract="0.38321062"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.07158"
                           xFract="0.00848104"
                           y3="6.34113"
                           yFract="0.75131872"
                           z3="8.44369"
                           zFract="0.38000405"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02342"
                           xFract="0.00277488"
                           y3="0.02861"
                           yFract="0.00338981"
                           z3="6.37114"
                           zFract="0.28672997"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31615"
                           xFract="0.748359"
                           y3="0.02531"
                           yFract="0.00299882"
                           z3="4.21156"
                           zFract="0.18953915"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22191"
                           xFract="0.5002263"
                           y3="6.33318"
                           yFract="0.75037678"
                           z3="4.22694"
                           zFract="0.19023132"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12206"
                           xFract="0.25142891"
                           y3="6.30612"
                           yFract="0.74717062"
                           z3="6.37129"
                           zFract="0.28673672"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1951"
                           xFract="0.49704976"
                           y3="2.11404"
                           yFract="0.25047867"
                           z3="8.68887"
                           zFract="0.39103825"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10738"
                           xFract="0.24968957"
                           y3="4.18948"
                           yFract="0.49638389"
                           z3="8.70427"
                           zFract="0.39173132"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12049"
                           xFract="0.25124289"
                           y3="4.20314"
                           yFract="0.49800237"
                           z3="4.19298"
                           zFract="0.18870297"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14181"
                           xFract="0.25376896"
                           y3="2.1555"
                           yFract="0.255391"
                           z3="6.45438"
                           zFract="0.29047615"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31009"
                           xFract="0.747641"
                           y3="4.22683"
                           yFract="0.50080924"
                           z3="4.24357"
                           zFract="0.19097975"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32859"
                           xFract="0.74983294"
                           y3="6.3420"
                           yFract="0.7514218"
                           z3="6.31173"
                           zFract="0.28405626"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3330"
                           xFract="0.75035545"
                           y3="4.13529"
                           yFract="0.48996327"
                           z3="8.49905"
                           zFract="0.3824955"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.27401"
                           xFract="0.74336611"
                           y3="2.13918"
                           yFract="0.25345735"
                           z3="6.41689"
                           zFract="0.28878893"/>
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                           id="a35"
                           x3="4.15742"
                           xFract="0.49258531"
                           y3="6.32179"
                           yFract="0.74902725"
                           z3="8.42491"
                           zFract="0.37915887"/>
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                           id="a36"
                           x3="0.01167"
                           xFract="0.0013827"
                           y3="2.13819"
                           yFract="0.25334005"
                           z3="4.24909"
                           zFract="0.19122817"/>
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                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10582"
                           xFract="0.24950474"
                           y3="0.02907"
                           yFract="0.00344431"
                           z3="8.55147"
                           zFract="0.38485464"/>
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                           id="a39"
                           x3="8.42536"
                           xFract="0.9982654"
                           y3="6.3182"
                           yFract="0.7486019"
                           z3="4.23435"
                           zFract="0.19056481"/>
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                           x3="4.19912"
                           xFract="0.49752607"
                           y3="0.05565"
                           yFract="0.0065936"
                           z3="6.37856"
                           zFract="0.28706391"/>
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                           x3="0.02906"
                           xFract="0.00344313"
                           y3="4.22406"
                           yFract="0.50048104"
                           z3="6.41818"
                           zFract="0.28884698"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.00782346"
                           y3="2.10652"
                           yFract="0.24958768"
                           z3="6.4329"
                           zFract="0.28950945"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.24887559"
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                           yFract="0.00157346"
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                           zFract="0.28426778"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.0000237"
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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.4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="6.34867"
                           xFract="0.75221209"
                           y3="6.36591"
                           yFract="0.75425474"
                           z3="9.51075"
                           zFract="0.42802655"/>
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                           x3="6.35156"
                           xFract="0.7525545"
                           y3="0.06562"
                           yFract="0.00777488"
                           z3="8.43422"
                           zFract="0.37957786"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20278"
                           xFract="0.49795972"
                           y3="2.12584"
                           yFract="0.25187678"
                           z3="4.18692"
                           zFract="0.18843024"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11743"
                           xFract="0.25088033"
                           y3="0.00741"
                           yFract="0.00087796"
                           z3="4.1961"
                           zFract="0.18884338"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19485"
                           xFract="0.49702014"
                           y3="4.20084"
                           yFract="0.49772986"
                           z3="6.35995"
                           zFract="0.28622637"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.02468"
                           xFract="0.00292417"
                           y3="2.10138"
                           yFract="0.24897867"
                           z3="8.51453"
                           zFract="0.38319217"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.05519"
                           xFract="0.0065391"
                           y3="6.34079"
                           yFract="0.75127844"
                           z3="8.44566"
                           zFract="0.38009271"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02299"
                           xFract="0.00272393"
                           y3="0.02795"
                           yFract="0.00331161"
                           z3="6.37203"
                           zFract="0.28677003"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31611"
                           xFract="0.74835427"
                           y3="0.0255"
                           yFract="0.00302133"
                           z3="4.21179"
                           zFract="0.1895495"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22163"
                           xFract="0.50019313"
                           y3="6.3329"
                           yFract="0.7503436"
                           z3="4.22765"
                           zFract="0.19026328"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12259"
                           xFract="0.25149171"
                           y3="6.30619"
                           yFract="0.74717891"
                           z3="6.37168"
                           zFract="0.28675428"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19562"
                           xFract="0.49711137"
                           y3="2.11389"
                           yFract="0.2504609"
                           z3="8.68829"
                           zFract="0.39101215"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10712"
                           xFract="0.24965877"
                           y3="4.18983"
                           yFract="0.49642536"
                           z3="8.70378"
                           zFract="0.39170927"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12005"
                           xFract="0.25119076"
                           y3="4.20339"
                           yFract="0.49803199"
                           z3="4.19248"
                           zFract="0.18868047"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14182"
                           xFract="0.25377014"
                           y3="2.15488"
                           yFract="0.25531754"
                           z3="6.45469"
                           zFract="0.2904901"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31001"
                           xFract="0.74763152"
                           y3="4.22729"
                           yFract="0.50086374"
                           z3="4.24379"
                           zFract="0.19098965"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.32779"
                           xFract="0.74973815"
                           y3="6.34171"
                           yFract="0.75138744"
                           z3="6.32467"
                           zFract="0.28463861"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33273"
                           xFract="0.75032346"
                           y3="4.15144"
                           yFract="0.49187678"
                           z3="8.5040"
                           zFract="0.38271827"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.2740"
                           xFract="0.74336493"
                           y3="2.13972"
                           yFract="0.25352133"
                           z3="6.41738"
                           zFract="0.28881098"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.17385"
                           xFract="0.49453199"
                           y3="6.32191"
                           yFract="0.74904147"
                           z3="8.43051"
                           zFract="0.37941089"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01161"
                           xFract="0.00137559"
                           y3="2.13794"
                           yFract="0.25331043"
                           z3="4.24931"
                           zFract="0.19123807"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1062"
                           xFract="0.24954976"
                           y3="0.02864"
                           yFract="0.00339336"
                           z3="8.55165"
                           zFract="0.38486274"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42566"
                           xFract="0.99830095"
                           y3="6.31843"
                           yFract="0.74862915"
                           z3="4.23457"
                           zFract="0.19057471"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19958"
                           xFract="0.49758057"
                           y3="0.05465"
                           yFract="0.00647512"
                           z3="6.37972"
                           zFract="0.28711611"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.02812"
                           xFract="0.00333175"
                           y3="4.22462"
                           yFract="0.50054739"
                           z3="6.41936"
                           zFract="0.28890009"/>
                     <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="0.06669"
                           xFract="0.00790166"
                           y3="2.10646"
                           yFract="0.24958057"
                           z3="6.43293"
                           zFract="0.2895108"/>
                     <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="2.10025"
                           xFract="0.24884479"
                           y3="0.01407"
                           yFract="0.00166706"
                           z3="6.31582"
                           zFract="0.28424032"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.00004"
                           xFract="0.00000474"
                           y3="0.01598"
                           yFract="0.00189336"
                           z3="4.23146"
                           zFract="0.19043474"/>
                     <atom elementType="O"
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                           x3="8.40706"
                           xFract="0.99609716"
                           y3="0.00157"
                           yFract="0.00018602"
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                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.35498"
                           xFract="0.75295972"
                           y3="6.37306"
                           yFract="0.7551019"
                           z3="9.59105"
                           zFract="0.43164041"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.35292"
                           xFract="0.75271564"
                           y3="0.12774"
                           yFract="0.01513507"
                           z3="8.42472"
                           zFract="0.37915032"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2035"
                           xFract="0.49804502"
                           y3="2.12647"
                           yFract="0.25195142"
                           z3="4.18617"
                           zFract="0.18839649"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11657"
                           xFract="0.25077844"
                           y3="0.00697"
                           yFract="0.00082583"
                           z3="4.19452"
                           zFract="0.18877228"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19226"
                           xFract="0.49671327"
                           y3="4.19809"
                           yFract="0.49740403"
                           z3="6.35417"
                           zFract="0.28596625"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.02978"
                           xFract="0.00352844"
                           y3="2.10134"
                           yFract="0.24897393"
                           z3="8.51693"
                           zFract="0.38330018"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.12347"
                           xFract="0.01462915"
                           y3="6.34176"
                           yFract="0.75139336"
                           z3="8.43795"
                           zFract="0.37974572"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02495"
                           xFract="0.00295616"
                           y3="0.03092"
                           yFract="0.00366351"
                           z3="6.36831"
                           zFract="0.28660261"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31625"
                           xFract="0.74837085"
                           y3="0.0259"
                           yFract="0.00306872"
                           z3="4.20985"
                           zFract="0.1894622"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22218"
                           xFract="0.50025829"
                           y3="6.33415"
                           yFract="0.75049171"
                           z3="4.22445"
                           zFract="0.19011926"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1200"
                           xFract="0.25118483"
                           y3="6.30615"
                           yFract="0.74717417"
                           z3="6.36714"
                           zFract="0.28654995"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19083"
                           xFract="0.49654384"
                           y3="2.11494"
                           yFract="0.25058531"
                           z3="8.69123"
                           zFract="0.39114446"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10863"
                           xFract="0.24983768"
                           y3="4.1859"
                           yFract="0.49595972"
                           z3="8.70634"
                           zFract="0.39182448"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1220"
                           xFract="0.2514218"
                           y3="4.20225"
                           yFract="0.49789692"
                           z3="4.19433"
                           zFract="0.18876373"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14181"
                           xFract="0.25376896"
                           y3="2.15783"
                           yFract="0.25566706"
                           z3="6.45369"
                           zFract="0.29044509"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3104"
                           xFract="0.74767773"
                           y3="4.22453"
                           yFract="0.50053673"
                           z3="4.24288"
                           zFract="0.19094869"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.33167"
                           xFract="0.75019787"
                           y3="6.34249"
                           yFract="0.75147986"
                           z3="6.26912"
                           zFract="0.28213861"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33331"
                           xFract="0.75039218"
                           y3="4.08493"
                           yFract="0.48399645"
                           z3="8.48191"
                           zFract="0.38172412"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.27391"
                           xFract="0.74335427"
                           y3="2.1378"
                           yFract="0.25329384"
                           z3="6.41196"
                           zFract="0.28856706"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.10722"
                           xFract="0.48663744"
                           y3="6.32073"
                           yFract="0.74890166"
                           z3="8.40627"
                           zFract="0.37831998"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01184"
                           xFract="0.00140284"
                           y3="2.13928"
                           yFract="0.25346919"
                           z3="4.24798"
                           zFract="0.19117822"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10491"
                           xFract="0.24939692"
                           y3="0.03328"
                           yFract="0.00394313"
                           z3="8.55076"
                           zFract="0.38482268"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42515"
                           xFract="0.99824052"
                           y3="6.31707"
                           yFract="0.74846801"
                           z3="4.23278"
                           zFract="0.19049415"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19725"
                           xFract="0.4973045"
                           y3="0.05942"
                           yFract="0.00704028"
                           z3="6.37484"
                           zFract="0.28689649"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03214"
                           xFract="0.00380806"
                           y3="4.22179"
                           yFract="0.50021209"
                           z3="6.41444"
                           zFract="0.28867867"/>
                     <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="0.06246"
                           xFract="0.00740047"
                           y3="2.10648"
                           yFract="0.24958294"
                           z3="6.43284"
                           zFract="0.28950675"/>
                     <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="2.10109"
                           xFract="0.24894431"
                           y3="0.00959"
                           yFract="0.00113626"
                           z3="6.31902"
                           zFract="0.28438434"/>
                     <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="0.00062"
                           xFract="0.00007346"
                           y3="0.01401"
                           yFract="0.00165995"
                           z3="4.23345"
                           zFract="0.1905243"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.40028"
                           xFract="0.99529384"
                           y3="-0.00552"
                           yFract="-0.00065403"
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                           zFract="0.38215077"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2518827"
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                           yFract="0.22772749"
                           z3="4.13447"
                           zFract="0.18606976"/>
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                           xFract="0.23887796"
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                           yFract="0.24646209"
                           z3="8.76806"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49314218"
                           y3="2.15367"
                           yFract="0.25517417"
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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="0.75311848"
                           y3="0.06611"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49942654"
                           y3="8.42997"
                           yFract="0.99881161"
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                           xFract="0.50603199"
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                           yFract="0.004641"
                           z3="8.53935"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.7479763"
                           y3="2.08155"
                           yFract="0.24662915"
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                           xFract="0.76033057"
                           y3="2.08072"
                           yFract="0.24653081"
                           z3="8.55794"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00579739"
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                           yFract="0.75480213"
                           z3="6.40457"
                           zFract="0.28823447"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13961"
                           xFract="0.25350829"
                           y3="4.22446"
                           yFract="0.50052844"
                           z3="6.19896"
                           zFract="0.2789811"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75303436"
                           y3="6.37413"
                           yFract="0.75522867"
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                           y3="2.12649"
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                           xFract="0.2500"
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                           y3="4.1985"
                           yFract="0.49745261"
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                           zFract="0.2859811"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.2490545"
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                           zFract="0.38331683"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="6.34102"
                           yFract="0.75130569"
                           z3="8.43762"
                           zFract="0.37973087"/>
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                           xFract="0.00297749"
                           y3="0.03118"
                           yFract="0.00369431"
                           z3="6.36827"
                           zFract="0.28660081"/>
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                           xFract="0.74836967"
                           y3="0.02717"
                           yFract="0.00321919"
                           z3="4.20867"
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                           y3="6.33424"
                           yFract="0.75050237"
                           z3="4.22405"
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                           xFract="0.5000"
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                           z3="2.10979"
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                           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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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.74721682"
                           z3="6.36337"
                           zFract="0.28638029"/>
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                           xFract="0.2500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.49615521"
                           y3="2.1154"
                           yFract="0.25063981"
                           z3="8.69199"
                           zFract="0.39117867"/>
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                           y3="4.18281"
                           yFract="0.4955936"
                           z3="8.70701"
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                           y3="4.20212"
                           yFract="0.49788152"
                           z3="4.19418"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25377251"
                           y3="2.15829"
                           yFract="0.25572156"
                           z3="6.45402"
                           zFract="0.29045995"/>
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                           xFract="0.74768483"
                           y3="4.22356"
                           yFract="0.5004218"
                           z3="4.24303"
                           zFract="0.19095545"/>
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                           xFract="0.75027844"
                           y3="6.34192"
                           yFract="0.75141232"
                           z3="6.26485"
                           zFract="0.28194644"/>
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                           xFract="0.75029147"
                           y3="4.08553"
                           yFract="0.48406754"
                           z3="8.48062"
                           zFract="0.38166607"/>
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                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a36 a47" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.36132"
                           xFract="0.7537109"
                           y3="6.38378"
                           yFract="0.75637204"
                           z3="9.67368"
                           zFract="0.43535914"/>
                     <atom elementType="Ni"
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                           x3="6.34214"
                           xFract="0.75143839"
                           y3="0.10436"
                           yFract="0.01236493"
                           z3="8.41405"
                           zFract="0.37867012"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20415"
                           xFract="0.49812204"
                           y3="2.12665"
                           yFract="0.25197275"
                           z3="4.18837"
                           zFract="0.1884955"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11665"
                           xFract="0.25078791"
                           y3="0.00107"
                           yFract="0.00012678"
                           z3="4.19287"
                           zFract="0.18869802"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19763"
                           xFract="0.49734953"
                           y3="4.20223"
                           yFract="0.49789455"
                           z3="6.35748"
                           zFract="0.28611521"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.06828"
                           xFract="0.00809005"
                           y3="2.10812"
                           yFract="0.24977725"
                           z3="8.52062"
                           zFract="0.38346625"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.12308"
                           xFract="0.01458294"
                           y3="6.3343"
                           yFract="0.75050948"
                           z3="8.43463"
                           zFract="0.37959631"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0268"
                           xFract="0.00317536"
                           y3="0.03353"
                           yFract="0.00397275"
                           z3="6.36782"
                           zFract="0.28658056"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31616"
                           xFract="0.74836019"
                           y3="0.0386"
                           yFract="0.00457346"
                           z3="4.19806"
                           zFract="0.18893159"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2153"
                           xFract="0.49944313"
                           y3="6.33513"
                           yFract="0.75060782"
                           z3="4.22048"
                           zFract="0.18994059"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11615"
                           xFract="0.25072867"
                           y3="6.30975"
                           yFract="0.74760071"
                           z3="6.32948"
                           zFract="0.28485509"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1581"
                           xFract="0.49266588"
                           y3="2.11961"
                           yFract="0.25113863"
                           z3="8.69875"
                           zFract="0.3914829"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11467"
                           xFract="0.25055332"
                           y3="4.15491"
                           yFract="0.49228791"
                           z3="8.71306"
                           zFract="0.39212691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12457"
                           xFract="0.2517263"
                           y3="4.20096"
                           yFract="0.49774408"
                           z3="4.1928"
                           zFract="0.18869487"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14214"
                           xFract="0.25380806"
                           y3="2.16247"
                           yFract="0.25621682"
                           z3="6.45697"
                           zFract="0.29059271"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31098"
                           xFract="0.74774645"
                           y3="4.2148"
                           yFract="0.49938389"
                           z3="4.24437"
                           zFract="0.19101575"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3385"
                           xFract="0.75100711"
                           y3="6.33677"
                           yFract="0.75080213"
                           z3="6.22648"
                           zFract="0.28021962"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32476"
                           xFract="0.74937915"
                           y3="4.09094"
                           yFract="0.48470853"
                           z3="8.46899"
                           zFract="0.38114266"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.27304"
                           xFract="0.74325118"
                           y3="2.1401"
                           yFract="0.25356635"
                           z3="6.36929"
                           zFract="0.28664671"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.11997"
                           xFract="0.4881481"
                           y3="6.31247"
                           yFract="0.74792299"
                           z3="8.40139"
                           zFract="0.37810036"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0120"
                           xFract="0.0014218"
                           y3="2.14172"
                           yFract="0.25375829"
                           z3="4.24161"
                           zFract="0.19089154"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10967"
                           xFract="0.2499609"
                           y3="0.06738"
                           yFract="0.00798341"
                           z3="8.54957"
                           zFract="0.38476913"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.43398"
                           xFract="0.99928673"
                           y3="6.31292"
                           yFract="0.7479763"
                           z3="4.22039"
                           zFract="0.18993654"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19299"
                           xFract="0.49679976"
                           y3="0.06539"
                           yFract="0.00774763"
                           z3="6.37623"
                           zFract="0.28695905"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03349"
                           xFract="0.00396801"
                           y3="4.21661"
                           yFract="0.49959834"
                           z3="6.41567"
                           zFract="0.28873402"/>
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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="0.04344"
                           xFract="0.00514692"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="6.43453"
                           zFract="0.28958281"/>
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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="2.09795"
                           xFract="0.24857227"
                           y3="-0.00408"
                           yFract="-0.00048341"
                           z3="6.32678"
                           zFract="0.28473357"/>
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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="0.0002"
                           xFract="0.0000237"
                           y3="0.00778"
                           yFract="0.0009218"
                           z3="4.23824"
                           zFract="0.19073987"/>
                     <atom elementType="O"
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                           xFract="0.99583294"
                           y3="-0.00852"
                           yFract="-0.00100948"
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                           zFract="0.38222637"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25140047"
                           y3="1.91505"
                           yFract="0.22690166"
                           z3="4.13904"
                           zFract="0.18627543"/>
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                           xFract="0.23914336"
                           y3="2.06515"
                           yFract="0.24468602"
                           z3="8.77256"
                           zFract="0.39480468"/>
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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="0.49476303"
                           y3="2.15271"
                           yFract="0.25506043"
                           z3="6.2173"
                           zFract="0.27980648"/>
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                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36453"
                           xFract="0.75409123"
                           y3="6.38974"
                           yFract="0.7570782"
                           z3="9.72643"
                           zFract="0.43773312"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34045"
                           xFract="0.75123815"
                           y3="0.09326"
                           yFract="0.01104976"
                           z3="8.40995"
                           zFract="0.3784856"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20162"
                           xFract="0.49782227"
                           y3="2.12631"
                           yFract="0.25193246"
                           z3="4.19094"
                           zFract="0.18861116"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11648"
                           xFract="0.25076777"
                           y3="0.0029"
                           yFract="0.0003436"
                           z3="4.19472"
                           zFract="0.18878128"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19835"
                           xFract="0.49743483"
                           y3="4.20584"
                           yFract="0.49832227"
                           z3="6.3605"
                           zFract="0.28625113"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.06863"
                           xFract="0.00813152"
                           y3="2.10904"
                           yFract="0.24988626"
                           z3="8.52064"
                           zFract="0.38346715"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.11621"
                           xFract="0.01376896"
                           y3="6.33213"
                           yFract="0.75025237"
                           z3="8.43605"
                           zFract="0.37966022"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0262"
                           xFract="0.00310427"
                           y3="0.0337"
                           yFract="0.00399289"
                           z3="6.37103"
                           zFract="0.28672502"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31616"
                           xFract="0.74836019"
                           y3="0.03905"
                           yFract="0.00462678"
                           z3="4.19255"
                           zFract="0.18868362"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21478"
                           xFract="0.49938152"
                           y3="6.33624"
                           yFract="0.75073934"
                           z3="4.21634"
                           zFract="0.18975428"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11417"
                           xFract="0.25049408"
                           y3="6.31366"
                           yFract="0.74806398"
                           z3="6.31943"
                           zFract="0.28440279"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.14817"
                           xFract="0.49148934"
                           y3="2.1220"
                           yFract="0.2514218"
                           z3="8.70254"
                           zFract="0.39165347"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11889"
                           xFract="0.25105332"
                           y3="4.14421"
                           yFract="0.49102014"
                           z3="8.71548"
                           zFract="0.39223582"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12625"
                           xFract="0.25192536"
                           y3="4.1991"
                           yFract="0.4975237"
                           z3="4.19475"
                           zFract="0.18878263"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1419"
                           xFract="0.25377962"
                           y3="2.16598"
                           yFract="0.2566327"
                           z3="6.45565"
                           zFract="0.2905333"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31123"
                           xFract="0.74777607"
                           y3="4.21297"
                           yFract="0.49916706"
                           z3="4.24437"
                           zFract="0.19101575"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34304"
                           xFract="0.75154502"
                           y3="6.33425"
                           yFract="0.75050355"
                           z3="6.20598"
                           zFract="0.27929703"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32216"
                           xFract="0.74907109"
                           y3="4.09685"
                           yFract="0.48540877"
                           z3="8.46783"
                           zFract="0.38109046"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.27559"
                           xFract="0.74355332"
                           y3="2.1391"
                           yFract="0.25344787"
                           z3="6.35473"
                           zFract="0.28599145"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.12803"
                           xFract="0.48910308"
                           y3="6.30985"
                           yFract="0.74761256"
                           z3="8.40135"
                           zFract="0.37809856"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01495"
                           xFract="0.00177133"
                           y3="2.14226"
                           yFract="0.25382227"
                           z3="4.23852"
                           zFract="0.19075248"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11308"
                           xFract="0.25036493"
                           y3="0.06702"
                           yFract="0.00794076"
                           z3="8.54782"
                           zFract="0.38469037"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.43566"
                           xFract="0.99948578"
                           y3="6.31173"
                           yFract="0.74783531"
                           z3="4.21333"
                           zFract="0.18961881"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19078"
                           xFract="0.49653791"
                           y3="0.06662"
                           yFract="0.00789336"
                           z3="6.37934"
                           zFract="0.28709901"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03496"
                           xFract="0.00414218"
                           y3="4.21422"
                           yFract="0.49931517"
                           z3="6.41938"
                           zFract="0.28890099"/>
                     <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="0.03227"
                           xFract="0.00382346"
                           y3="2.10428"
                           yFract="0.24932227"
                           z3="6.43464"
                           zFract="0.28958776"/>
                     <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="2.09662"
                           xFract="0.24841469"
                           y3="-0.00849"
                           yFract="-0.00100592"
                           z3="6.32728"
                           zFract="0.28475608"/>
                     <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="0.00111"
                           xFract="0.00013152"
                           y3="0.00466"
                           yFract="0.00055213"
                           z3="4.23958"
                           zFract="0.19080018"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.40559"
                           xFract="0.99592299"
                           y3="-0.00756"
                           yFract="-0.00089573"
                           z3="8.49291"
                           zFract="0.38221917"/>
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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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                           id="a50"
                           x3="2.12049"
                           xFract="0.25124289"
                           y3="1.91127"
                           yFract="0.22645379"
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                           zFract="0.18641854"/>
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                           xFract="0.24006043"
                           y3="2.06511"
                           yFract="0.24468128"
                           z3="8.78011"
                           zFract="0.39514446"/>
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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="0.4956481"
                           y3="2.15375"
                           yFract="0.25518365"
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                           zFract="0.28022592"/>
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                           xFract="0.7500"
                           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"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75456398"
                           y3="6.39782"
                           yFract="0.75803555"
                           z3="9.8060"
                           zFract="0.44131413"/>
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                           x3="6.34322"
                           xFract="0.75156635"
                           y3="0.08046"
                           yFract="0.00953318"
                           z3="8.40655"
                           zFract="0.37833258"/>
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                           id="a3"
                           x3="4.19477"
                           xFract="0.49701066"
                           y3="2.12531"
                           yFract="0.25181398"
                           z3="4.19602"
                           zFract="0.18883978"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a5"
                           x3="2.11598"
                           xFract="0.25070853"
                           y3="0.01144"
                           yFract="0.00135545"
                           z3="4.20049"
                           zFract="0.18904095"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19663"
                           xFract="0.49723104"
                           y3="4.21228"
                           yFract="0.49908531"
                           z3="6.36598"
                           zFract="0.28649775"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.04422"
                           xFract="0.00523934"
                           y3="2.10692"
                           yFract="0.24963507"
                           z3="8.51828"
                           zFract="0.38336094"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09902"
                           xFract="0.01173223"
                           y3="6.33151"
                           yFract="0.75017891"
                           z3="8.44186"
                           zFract="0.37992169"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02347"
                           xFract="0.00278081"
                           y3="0.0324"
                           yFract="0.00383886"
                           z3="6.37948"
                           zFract="0.28710531"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3162"
                           xFract="0.74836493"
                           y3="0.03183"
                           yFract="0.00377133"
                           z3="4.18632"
                           zFract="0.18840324"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2180"
                           xFract="0.49976303"
                           y3="6.33843"
                           yFract="0.75099882"
                           z3="4.20843"
                           zFract="0.18939829"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11166"
                           xFract="0.25019668"
                           y3="6.32121"
                           yFract="0.74895853"
                           z3="6.31867"
                           zFract="0.28436859"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.14445"
                           xFract="0.49104858"
                           y3="2.1250"
                           yFract="0.25177725"
                           z3="8.70723"
                           zFract="0.39186454"/>
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                           x3="2.12565"
                           xFract="0.25185427"
                           y3="4.13745"
                           yFract="0.49021919"
                           z3="8.7172"
                           zFract="0.39231323"/>
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                           id="a26"
                           x3="2.12884"
                           xFract="0.25223223"
                           y3="4.19522"
                           yFract="0.49706398"
                           z3="4.2007"
                           zFract="0.18905041"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="2.14105"
                           xFract="0.25367891"
                           y3="2.17183"
                           yFract="0.25732583"
                           z3="6.45014"
                           zFract="0.29028533"/>
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                           id="a30"
                           x3="6.31148"
                           xFract="0.74780569"
                           y3="4.21473"
                           yFract="0.49937559"
                           z3="4.24339"
                           zFract="0.19097165"/>
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                           id="a31"
                           x3="6.35009"
                           xFract="0.75238033"
                           y3="6.33162"
                           yFract="0.75019194"
                           z3="6.18194"
                           zFract="0.27821512"/>
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                           id="a32"
                           x3="6.32117"
                           xFract="0.74895379"
                           y3="4.10789"
                           yFract="0.48671682"
                           z3="8.47337"
                           zFract="0.38133978"/>
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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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                           xFract="0.74438863"
                           y3="2.13507"
                           yFract="0.25297038"
                           z3="6.34583"
                           zFract="0.28559091"/>
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                           xFract="0.49053199"
                           y3="6.3086"
                           yFract="0.74746445"
                           z3="8.40446"
                           zFract="0.37823852"/>
                     <atom elementType="Zn"
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                           x3="0.02233"
                           xFract="0.00264573"
                           y3="2.14202"
                           yFract="0.25379384"
                           z3="4.23485"
                           zFract="0.19058731"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25101896"
                           y3="0.04368"
                           yFract="0.00517536"
                           z3="8.54416"
                           zFract="0.38452565"/>
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                           xFract="0.99930213"
                           y3="6.31143"
                           yFract="0.74779976"
                           z3="4.20354"
                           zFract="0.18917822"/>
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                           xFract="0.49620261"
                           y3="0.06583"
                           yFract="0.00779976"
                           z3="6.38631"
                           zFract="0.28741269"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a24 a51" order="S"/>
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                     <bond atomRefs2="a24 a78" order="S"/>
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                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
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                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3676"
                           xFract="0.75445498"
                           y3="6.39989"
                           yFract="0.75828081"
                           z3="9.82392"
                           zFract="0.44212061"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3449"
                           xFract="0.7517654"
                           y3="0.07984"
                           yFract="0.00945972"
                           z3="8.41098"
                           zFract="0.37853195"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.19702"
                           xFract="0.49727725"
                           y3="2.12578"
                           yFract="0.25186967"
                           z3="4.19861"
                           zFract="0.18895635"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11473"
                           xFract="0.25056043"
                           y3="-0.00042"
                           yFract="-0.00004976"
                           z3="4.2005"
                           zFract="0.1890414"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19681"
                           xFract="0.49725237"
                           y3="4.21295"
                           yFract="0.49916469"
                           z3="6.36636"
                           zFract="0.28651485"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0402"
                           xFract="0.00476303"
                           y3="2.1028"
                           yFract="0.24914692"
                           z3="8.51895"
                           zFract="0.38339109"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09519"
                           xFract="0.01127844"
                           y3="6.33453"
                           yFract="0.75053673"
                           z3="8.44764"
                           zFract="0.38018182"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02131"
                           xFract="0.00252488"
                           y3="0.03106"
                           yFract="0.00368009"
                           z3="6.38117"
                           zFract="0.28718137"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31657"
                           xFract="0.74840877"
                           y3="0.03044"
                           yFract="0.00360664"
                           z3="4.18689"
                           zFract="0.18842889"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21859"
                           xFract="0.49983294"
                           y3="6.33889"
                           yFract="0.75105332"
                           z3="4.20501"
                           zFract="0.18924437"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11139"
                           xFract="0.25016469"
                           y3="6.32264"
                           yFract="0.74912796"
                           z3="6.32753"
                           zFract="0.28476733"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15066"
                           xFract="0.49178436"
                           y3="2.12383"
                           yFract="0.25163863"
                           z3="8.70725"
                           zFract="0.39186544"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12631"
                           xFract="0.25193246"
                           y3="4.14186"
                           yFract="0.49074171"
                           z3="8.71624"
                           zFract="0.39227003"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12904"
                           xFract="0.25225592"
                           y3="4.19613"
                           yFract="0.4971718"
                           z3="4.20383"
                           zFract="0.18919127"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14021"
                           xFract="0.25357938"
                           y3="2.1734"
                           yFract="0.25751185"
                           z3="6.45214"
                           zFract="0.29037534"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3118"
                           xFract="0.7478436"
                           y3="4.21647"
                           yFract="0.49958175"
                           z3="4.24251"
                           zFract="0.19093204"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35112"
                           xFract="0.75250237"
                           y3="6.3315"
                           yFract="0.75017773"
                           z3="6.1827"
                           zFract="0.27824932"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32239"
                           xFract="0.74909834"
                           y3="4.11003"
                           yFract="0.48697038"
                           z3="8.47597"
                           zFract="0.3814568"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28458"
                           xFract="0.74461848"
                           y3="2.1343"
                           yFract="0.25287915"
                           z3="6.35148"
                           zFract="0.28584518"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.14608"
                           xFract="0.49124171"
                           y3="6.31127"
                           yFract="0.74778081"
                           z3="8.40665"
                           zFract="0.37833708"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0225"
                           xFract="0.00266588"
                           y3="2.14161"
                           yFract="0.25374526"
                           z3="4.23527"
                           zFract="0.19060621"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1179"
                           xFract="0.25093602"
                           y3="0.03817"
                           yFract="0.00452251"
                           z3="8.54515"
                           zFract="0.38457021"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.43336"
                           xFract="0.99921327"
                           y3="6.31183"
                           yFract="0.74784716"
                           z3="4.20335"
                           zFract="0.18916967"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18903"
                           xFract="0.49633057"
                           y3="0.06579"
                           yFract="0.00779502"
                           z3="6.38877"
                           zFract="0.2875234"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03931"
                           xFract="0.00465758"
                           y3="4.21246"
                           yFract="0.49910664"
                           z3="6.43105"
                           zFract="0.28942619"/>
                     <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="0.01209"
                           xFract="0.00143246"
                           y3="2.10375"
                           yFract="0.24925948"
                           z3="6.43292"
                           zFract="0.28951035"/>
                     <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="2.09373"
                           xFract="0.24807227"
                           y3="-0.00747"
                           yFract="-0.00088507"
                           z3="6.3192"
                           zFract="0.28439244"/>
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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="0.00483"
                           xFract="0.00057227"
                           y3="0.00166"
                           yFract="0.00019668"
                           z3="4.23935"
                           zFract="0.19078983"/>
                     <atom elementType="O"
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                           xFract="0.99565758"
                           y3="-0.00163"
                           yFract="-0.00019313"
                           z3="8.49034"
                           zFract="0.38210351"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25120261"
                           y3="1.91266"
                           yFract="0.22661848"
                           z3="4.14903"
                           zFract="0.18672502"/>
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                           xFract="0.24184834"
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                           yFract="0.24553081"
                           z3="8.79968"
                           zFract="0.3960252"/>
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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="0.49725237"
                           y3="2.15869"
                           yFract="0.25576896"
                           z3="6.2391"
                           zFract="0.28078758"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75261848"
                           y3="-0.00495"
                           yFract="-0.00058649"
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                           zFract="0.28539199"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49878199"
                           y3="8.43518"
                           yFract="0.99942891"
                           z3="4.19874"
                           zFract="0.1889622"/>
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                           xFract="0.50535664"
                           y3="0.03041"
                           yFract="0.00360308"
                           z3="8.53683"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.32741"
                           xFract="0.74969313"
                           y3="2.06227"
                           yFract="0.24434479"
                           z3="4.17837"
                           zFract="0.18804545"/>
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                           xFract="0.76266114"
                           y3="2.05964"
                           yFract="0.24403318"
                           z3="8.56238"
                           zFract="0.38534563"/>
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                           x3="0.0000"
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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 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.36627"
                           xFract="0.75429739"
                           y3="6.40397"
                           yFract="0.75876422"
                           z3="9.87785"
                           zFract="0.4445477"/>
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                           id="a2"
                           x3="6.34735"
                           xFract="0.75205569"
                           y3="0.0793"
                           yFract="0.00939573"
                           z3="8.41951"
                           zFract="0.37891584"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20185"
                           xFract="0.49784953"
                           y3="2.12632"
                           yFract="0.25193365"
                           z3="4.20251"
                           zFract="0.18913186"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11288"
                           xFract="0.25034123"
                           y3="-0.01526"
                           yFract="-0.00180806"
                           z3="4.19979"
                           zFract="0.18900945"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19758"
                           xFract="0.4973436"
                           y3="4.21347"
                           yFract="0.4992263"
                           z3="6.36654"
                           zFract="0.28652295"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.03704"
                           xFract="0.00438863"
                           y3="2.09585"
                           yFract="0.24832346"
                           z3="8.52055"
                           zFract="0.3834631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.08993"
                           xFract="0.01065521"
                           y3="6.33976"
                           yFract="0.7511564"
                           z3="8.45788"
                           zFract="0.38064266"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01768"
                           xFract="0.00209479"
                           y3="0.02891"
                           yFract="0.00342536"
                           z3="6.38262"
                           zFract="0.28724662"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31718"
                           xFract="0.74848104"
                           y3="0.0288"
                           yFract="0.00341232"
                           z3="4.18862"
                           zFract="0.18850675"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2192"
                           xFract="0.49990521"
                           y3="6.33955"
                           yFract="0.75113152"
                           z3="4.20032"
                           zFract="0.1890333"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11156"
                           xFract="0.25018483"
                           y3="6.32428"
                           yFract="0.74932227"
                           z3="6.34338"
                           zFract="0.28548065"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.16191"
                           xFract="0.4931173"
                           y3="2.12149"
                           yFract="0.25136137"
                           z3="8.70652"
                           zFract="0.39183258"/>
                     <atom elementType="Cu"
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                           x3="2.12672"
                           xFract="0.25198104"
                           y3="4.15038"
                           yFract="0.49175118"
                           z3="8.71417"
                           zFract="0.39217687"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12914"
                           xFract="0.25226777"
                           y3="4.19808"
                           yFract="0.49740284"
                           z3="4.20851"
                           zFract="0.18940189"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="2.13893"
                           xFract="0.25342773"
                           y3="2.17523"
                           yFract="0.25772867"
                           z3="6.45681"
                           zFract="0.29058551"/>
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                           id="a30"
                           x3="6.31251"
                           xFract="0.74792773"
                           y3="4.21889"
                           yFract="0.49986848"
                           z3="4.2412"
                           zFract="0.19087309"/>
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                           x3="6.35203"
                           xFract="0.75261019"
                           y3="6.33138"
                           yFract="0.75016351"
                           z3="6.18795"
                           zFract="0.2784856"/>
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                           id="a32"
                           x3="6.32477"
                           xFract="0.74938033"
                           y3="4.11375"
                           yFract="0.48741114"
                           z3="8.48041"
                           zFract="0.38165662"/>
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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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                           xFract="0.74492773"
                           y3="2.13344"
                           yFract="0.25277725"
                           z3="6.36259"
                           zFract="0.28634518"/>
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                           xFract="0.49249645"
                           y3="6.31612"
                           yFract="0.74835545"
                           z3="8.41068"
                           zFract="0.37851845"/>
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                           xFract="0.00263389"
                           y3="2.14064"
                           yFract="0.25363033"
                           z3="4.23662"
                           zFract="0.19066697"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.00379858"
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                           y3="6.31233"
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                           xFract="0.00493483"
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                           yFract="0.49932227"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </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>
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                  <atomArray>
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                           x3="6.36598"
                           xFract="0.75426303"
                           y3="6.40485"
                           yFract="0.75886848"
                           z3="9.88959"
                           zFract="0.44507606"/>
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                           x3="6.34789"
                           xFract="0.75211967"
                           y3="0.07918"
                           yFract="0.00938152"
                           z3="8.42137"
                           zFract="0.37899955"/>
                     <atom elementType="Ni"
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                           x3="4.2029"
                           xFract="0.49797393"
                           y3="2.12644"
                           yFract="0.25194787"
                           z3="4.20336"
                           zFract="0.18917012"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11247"
                           xFract="0.25029265"
                           y3="-0.01849"
                           yFract="-0.00219076"
                           z3="4.19963"
                           zFract="0.18900225"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19775"
                           xFract="0.49736374"
                           y3="4.21359"
                           yFract="0.49924052"
                           z3="6.36657"
                           zFract="0.2865243"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.03635"
                           xFract="0.00430687"
                           y3="2.09433"
                           yFract="0.24814336"
                           z3="8.5209"
                           zFract="0.38347885"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.08878"
                           xFract="0.01051896"
                           y3="6.3409"
                           yFract="0.75129147"
                           z3="8.46011"
                           zFract="0.38074302"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01688"
                           xFract="0.0020"
                           y3="0.02845"
                           yFract="0.00337085"
                           z3="6.38293"
                           zFract="0.28726058"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31732"
                           xFract="0.74849763"
                           y3="0.02844"
                           yFract="0.00336967"
                           z3="4.18899"
                           zFract="0.1885234"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21933"
                           xFract="0.49992062"
                           y3="6.3397"
                           yFract="0.75114929"
                           z3="4.19929"
                           zFract="0.18898695"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11159"
                           xFract="0.25018839"
                           y3="6.32464"
                           yFract="0.74936493"
                           z3="6.34684"
                           zFract="0.28563636"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.16435"
                           xFract="0.4934064"
                           y3="2.12098"
                           yFract="0.25130095"
                           z3="8.70636"
                           zFract="0.39182538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12681"
                           xFract="0.25199171"
                           y3="4.15223"
                           yFract="0.49197038"
                           z3="8.71372"
                           zFract="0.39215662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12917"
                           xFract="0.25227133"
                           y3="4.1985"
                           yFract="0.49745261"
                           z3="4.20953"
                           zFract="0.18944779"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13865"
                           xFract="0.25339455"
                           y3="2.17562"
                           yFract="0.25777488"
                           z3="6.45783"
                           zFract="0.29063141"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31267"
                           xFract="0.74794668"
                           y3="4.21941"
                           yFract="0.49993009"
                           z3="4.24091"
                           zFract="0.19086004"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35223"
                           xFract="0.75263389"
                           y3="6.33135"
                           yFract="0.75015995"
                           z3="6.18909"
                           zFract="0.2785369"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32529"
                           xFract="0.74944194"
                           y3="4.11456"
                           yFract="0.48750711"
                           z3="8.48137"
                           zFract="0.38169982"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28776"
                           xFract="0.74499526"
                           y3="2.13325"
                           yFract="0.25275474"
                           z3="6.36501"
                           zFract="0.2864541"/>
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                           id="a35"
                           x3="4.15898"
                           xFract="0.49277014"
                           y3="6.31718"
                           yFract="0.74848104"
                           z3="8.41156"
                           zFract="0.37855806"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02217"
                           xFract="0.00262678"
                           y3="2.14042"
                           yFract="0.25360427"
                           z3="4.23692"
                           zFract="0.19068047"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11565"
                           xFract="0.25066943"
                           y3="0.03072"
                           yFract="0.00363981"
                           z3="8.54796"
                           zFract="0.38469667"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.43173"
                           xFract="0.99902014"
                           y3="6.31244"
                           yFract="0.74791943"
                           z3="4.20446"
                           zFract="0.18921962"/>
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                           id="a40"
                           x3="4.19154"
                           xFract="0.49662796"
                           y3="0.06629"
                           yFract="0.00785427"
                           z3="6.39253"
                           zFract="0.28769262"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04216"
                           xFract="0.00499526"
                           y3="4.21468"
                           yFract="0.49936967"
                           z3="6.4366"
                           zFract="0.28967597"/>
                     <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="0.00419"
                           xFract="0.00049645"
                           y3="2.10149"
                           yFract="0.24899171"
                           z3="6.43123"
                           zFract="0.28943429"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09067"
                           xFract="0.24770972"
                           y3="-0.00092"
                           yFract="-0.000109"
                           z3="6.31082"
                           zFract="0.2840153"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00079384"
                           y3="0.0032"
                           yFract="0.00037915"
                           z3="4.23821"
                           zFract="0.19073852"/>
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                           x3="8.40071"
                           xFract="0.99534479"
                           y3="0.00087"
                           yFract="0.00010308"
                           z3="8.48842"
                           zFract="0.3820171"/>
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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="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.36324"
                           xFract="0.75393839"
                           y3="6.40664"
                           yFract="0.75908057"
                           z3="9.92502"
                           zFract="0.44667057"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34814"
                           xFract="0.75214929"
                           y3="0.07708"
                           yFract="0.0091327"
                           z3="8.42756"
                           zFract="0.37927813"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20648"
                           xFract="0.4983981"
                           y3="2.12529"
                           yFract="0.25181161"
                           z3="4.20433"
                           zFract="0.18921377"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11248"
                           xFract="0.25029384"
                           y3="0.00135"
                           yFract="0.00015995"
                           z3="4.1979"
                           zFract="0.18892439"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19975"
                           xFract="0.49760071"
                           y3="4.21359"
                           yFract="0.49924052"
                           z3="6.36675"
                           zFract="0.2865324"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04176"
                           xFract="0.00494787"
                           y3="2.09122"
                           yFract="0.24777488"
                           z3="8.52265"
                           zFract="0.38355761"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.08578"
                           xFract="0.01016351"
                           y3="6.34307"
                           yFract="0.75154858"
                           z3="8.4680"
                           zFract="0.38109811"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01442"
                           xFract="0.00170853"
                           y3="0.02737"
                           yFract="0.00324289"
                           z3="6.38019"
                           zFract="0.28713726"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31744"
                           xFract="0.74851185"
                           y3="0.02783"
                           yFract="0.00329739"
                           z3="4.19101"
                           zFract="0.18861431"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21919"
                           xFract="0.49990403"
                           y3="6.34022"
                           yFract="0.7512109"
                           z3="4.20012"
                           zFract="0.1890243"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11362"
                           xFract="0.25042891"
                           y3="6.32484"
                           yFract="0.74938863"
                           z3="6.35619"
                           zFract="0.28605716"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17105"
                           xFract="0.49420024"
                           y3="2.11953"
                           yFract="0.25112915"
                           z3="8.70414"
                           zFract="0.39172547"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12633"
                           xFract="0.25193483"
                           y3="4.15781"
                           yFract="0.49263152"
                           z3="8.7112"
                           zFract="0.3920432"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12905"
                           xFract="0.25225711"
                           y3="4.19967"
                           yFract="0.49759123"
                           z3="4.21081"
                           zFract="0.1895054"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13844"
                           xFract="0.25336967"
                           y3="2.17476"
                           yFract="0.25767299"
                           z3="6.46375"
                           zFract="0.29089784"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31391"
                           xFract="0.7480936"
                           y3="4.21856"
                           yFract="0.49982938"
                           z3="4.24147"
                           zFract="0.19088524"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35134"
                           xFract="0.75252844"
                           y3="6.33029"
                           yFract="0.75003436"
                           z3="6.20117"
                           zFract="0.27908056"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32756"
                           xFract="0.7497109"
                           y3="4.12057"
                           yFract="0.48821919"
                           z3="8.48547"
                           zFract="0.38188434"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28865"
                           xFract="0.74510071"
                           y3="2.1336"
                           yFract="0.25279621"
                           z3="6.37288"
                           zFract="0.28680828"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.16917"
                           xFract="0.49397749"
                           y3="6.32055"
                           yFract="0.74888033"
                           z3="8.41566"
                           zFract="0.37874257"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0222"
                           xFract="0.00263033"
                           y3="2.13885"
                           yFract="0.25341825"
                           z3="4.23929"
                           zFract="0.19078713"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11407"
                           xFract="0.25048223"
                           y3="0.03275"
                           yFract="0.00388033"
                           z3="8.55004"
                           zFract="0.38479028"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.43027"
                           xFract="0.99884716"
                           y3="6.31166"
                           yFract="0.74782701"
                           z3="4.20726"
                           zFract="0.18934563"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19206"
                           xFract="0.49668957"
                           y3="0.06818"
                           yFract="0.0080782"
                           z3="6.39122"
                           zFract="0.28763366"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04301"
                           xFract="0.00509597"
                           y3="4.21562"
                           yFract="0.49948104"
                           z3="6.43859"
                           zFract="0.28976553"/>
                     <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="-0.0006"
                           xFract="-0.00007109"
                           y3="2.10032"
                           yFract="0.24885308"
                           z3="6.43054"
                           zFract="0.28940324"/>
                     <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="2.09007"
                           xFract="0.24763863"
                           y3="0.00077"
                           yFract="0.00009123"
                           z3="6.3079"
                           zFract="0.28388389"/>
                     <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="0.00631"
                           xFract="0.00074763"
                           y3="0.00175"
                           yFract="0.00020735"
                           z3="4.23714"
                           zFract="0.19069037"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.39805"
                           xFract="0.99502962"
                           y3="0.00076"
                           yFract="0.00009005"
                           z3="8.48861"
                           zFract="0.38202565"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.12212"
                           xFract="0.25143602"
                           y3="1.91852"
                           yFract="0.2273128"
                           z3="4.15296"
                           zFract="0.18690189"/>
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                           xFract="0.23957109"
                           y3="2.05598"
                           yFract="0.24359953"
                           z3="8.80403"
                           zFract="0.39622097"/>
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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="0.4984763"
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                           yFract="0.25621445"
                           z3="6.2386"
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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="0.75185782"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.49846209"
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                           yFract="0.00019668"
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                           z3="8.52982"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74982109"
                           y3="2.05441"
                           yFract="0.24341351"
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                           xFract="0.76132227"
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                           yFract="0.24521919"
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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="-0.0001564"
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                           yFract="0.75452488"
                           z3="6.42131"
                           zFract="0.28898785"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.14455"
                           xFract="0.2540936"
                           y3="4.25599"
                           yFract="0.50426422"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00206517"
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                           yFract="0.50170024"
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                           xFract="0.2500"
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                           yFract="0.7500"
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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.20">
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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="0.75345142"
                           y3="6.40933"
                           yFract="0.75939929"
                           z3="9.97817"
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                           y3="0.07392"
                           yFract="0.00875829"
                           z3="8.43685"
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                           xFract="0.49903318"
                           y3="2.12356"
                           yFract="0.25160664"
                           z3="4.2058"
                           zFract="0.18927993"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="0.03112"
                           yFract="0.0036872"
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                           zFract="0.18880738"/>
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                           zFract="0.09495005"/>
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                           xFract="0.49795498"
                           y3="4.2136"
                           yFract="0.49924171"
                           z3="6.36703"
                           zFract="0.286545"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00590995"
                           y3="2.08655"
                           yFract="0.24722156"
                           z3="8.52526"
                           zFract="0.38367507"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.08127"
                           xFract="0.00962915"
                           y3="6.34634"
                           yFract="0.75193602"
                           z3="8.47985"
                           zFract="0.38163141"/>
                     <atom elementType="Mg"
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                           x3="0.01073"
                           xFract="0.00127133"
                           y3="0.02576"
                           yFract="0.00305213"
                           z3="6.37609"
                           zFract="0.28695275"/>
                     <atom elementType="Mg"
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                           x3="6.31761"
                           xFract="0.74853199"
                           y3="0.02691"
                           yFract="0.00318839"
                           z3="4.19404"
                           zFract="0.18875068"/>
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                           xFract="0.49987915"
                           y3="6.3410"
                           yFract="0.75130332"
                           z3="4.20137"
                           zFract="0.18908056"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11665"
                           xFract="0.25078791"
                           y3="6.32513"
                           yFract="0.74942299"
                           z3="6.37021"
                           zFract="0.28668812"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49538863"
                           y3="2.11735"
                           yFract="0.25087085"
                           z3="8.70081"
                           zFract="0.39157561"/>
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                           xFract="0.25185071"
                           y3="4.16618"
                           yFract="0.49362322"
                           z3="8.70742"
                           zFract="0.39187309"/>
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                           xFract="0.25223815"
                           y3="4.20142"
                           yFract="0.49779858"
                           z3="4.21273"
                           zFract="0.18959181"/>
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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="a28"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13814"
                           xFract="0.25333412"
                           y3="2.17346"
                           yFract="0.25751896"
                           z3="6.47262"
                           zFract="0.29129703"/>
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                           xFract="0.74831517"
                           y3="4.21729"
                           yFract="0.49967891"
                           z3="4.2423"
                           zFract="0.19092259"/>
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                           xFract="0.75236967"
                           y3="6.3287"
                           yFract="0.74984597"
                           z3="6.2193"
                           zFract="0.27989649"/>
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                           x3="6.33098"
                           xFract="0.75011611"
                           y3="4.12957"
                           yFract="0.48928555"
                           z3="8.49162"
                           zFract="0.38216112"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.74526066"
                           y3="2.13413"
                           yFract="0.252859"
                           z3="6.38468"
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                           xFract="0.4957891"
                           y3="6.32561"
                           yFract="0.74947986"
                           z3="8.42182"
                           zFract="0.3790198"/>
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                           xFract="0.00263626"
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                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
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                     <bond atomRefs2="a37 a59" order="S"/>
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                     <bond atomRefs2="a38 a51" order="S"/>
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                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.36053"
                           xFract="0.7536173"
                           y3="6.40723"
                           yFract="0.75915047"
                           z3="9.94977"
                           zFract="0.44778443"/>
                     <atom elementType="Ni"
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                           x3="6.34795"
                           xFract="0.75212678"
                           y3="0.07496"
                           yFract="0.00888152"
                           z3="8.43153"
                           zFract="0.3794568"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20865"
                           xFract="0.49865521"
                           y3="2.12458"
                           yFract="0.25172749"
                           z3="4.20392"
                           zFract="0.18919532"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1131"
                           xFract="0.2503673"
                           y3="0.00975"
                           yFract="0.00115521"
                           z3="4.19722"
                           zFract="0.18889379"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20113"
                           xFract="0.49776422"
                           y3="4.21368"
                           yFract="0.49925118"
                           z3="6.36709"
                           zFract="0.2865477"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04575"
                           xFract="0.00542062"
                           y3="2.08991"
                           yFract="0.24761967"
                           z3="8.52354"
                           zFract="0.38359766"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.08436"
                           xFract="0.00999526"
                           y3="6.34376"
                           yFract="0.75163033"
                           z3="8.47352"
                           zFract="0.38134653"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01326"
                           xFract="0.00157109"
                           y3="0.02638"
                           yFract="0.00312559"
                           z3="6.37725"
                           zFract="0.28700495"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31723"
                           xFract="0.74848697"
                           y3="0.02717"
                           yFract="0.00321919"
                           z3="4.19257"
                           zFract="0.18868452"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21797"
                           xFract="0.49975948"
                           y3="6.34078"
                           yFract="0.75127725"
                           z3="4.20307"
                           zFract="0.18915707"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11574"
                           xFract="0.25068009"
                           y3="6.32506"
                           yFract="0.74941469"
                           z3="6.35938"
                           zFract="0.28620072"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1747"
                           xFract="0.4946327"
                           y3="2.11892"
                           yFract="0.25105687"
                           z3="8.7017"
                           zFract="0.39161566"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12604"
                           xFract="0.25190047"
                           y3="4.16111"
                           yFract="0.49302251"
                           z3="8.70877"
                           zFract="0.39193384"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12921"
                           xFract="0.25227607"
                           y3="4.20086"
                           yFract="0.49773223"
                           z3="4.21104"
                           zFract="0.18951575"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13884"
                           xFract="0.25341706"
                           y3="2.1737"
                           yFract="0.25754739"
                           z3="6.46928"
                           zFract="0.29114671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31497"
                           xFract="0.74821919"
                           y3="4.21677"
                           yFract="0.4996173"
                           z3="4.2429"
                           zFract="0.19094959"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35033"
                           xFract="0.75240877"
                           y3="6.32927"
                           yFract="0.74991351"
                           z3="6.21339"
                           zFract="0.27963051"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32957"
                           xFract="0.74994905"
                           y3="4.12654"
                           yFract="0.48892654"
                           z3="8.4897"
                           zFract="0.38207471"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.2889"
                           xFract="0.74513033"
                           y3="2.13432"
                           yFract="0.25288152"
                           z3="6.37743"
                           zFract="0.28701305"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.17652"
                           xFract="0.49484834"
                           y3="6.32274"
                           yFract="0.74913981"
                           z3="8.41927"
                           zFract="0.37890504"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02165"
                           xFract="0.00256517"
                           y3="2.13808"
                           yFract="0.25332701"
                           z3="4.24156"
                           zFract="0.19088929"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11341"
                           xFract="0.25040403"
                           y3="0.03445"
                           yFract="0.00408175"
                           z3="8.55104"
                           zFract="0.38483528"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.43031"
                           xFract="0.9988519"
                           y3="6.31114"
                           yFract="0.7477654"
                           z3="4.21028"
                           zFract="0.18948155"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19161"
                           xFract="0.49663626"
                           y3="0.06976"
                           yFract="0.0082654"
                           z3="6.38874"
                           zFract="0.28752205"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0434"
                           xFract="0.00514218"
                           y3="4.21601"
                           yFract="0.49952725"
                           z3="6.43933"
                           zFract="0.28979883"/>
                     <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="-0.00382"
                           xFract="-0.00045261"
                           y3="2.09961"
                           yFract="0.24876896"
                           z3="6.4296"
                           zFract="0.28936094"/>
                     <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="2.09029"
                           xFract="0.24766469"
                           y3="0.00196"
                           yFract="0.00023223"
                           z3="6.30726"
                           zFract="0.28385509"/>
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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="0.0052"
                           xFract="0.00061611"
                           y3="0.00064"
                           yFract="0.00007583"
                           z3="4.23627"
                           zFract="0.19065122"/>
                     <atom elementType="O"
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                           x3="8.39522"
                           xFract="0.99469431"
                           y3="-0.00002"
                           yFract="-0.00000237"
                           z3="8.48951"
                           zFract="0.38206616"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25156398"
                           y3="1.91732"
                           yFract="0.22717062"
                           z3="4.15299"
                           zFract="0.18690324"/>
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                           xFract="0.23882938"
                           y3="2.04972"
                           yFract="0.24285782"
                           z3="8.80303"
                           zFract="0.39617597"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4987109"
                           y3="2.16244"
                           yFract="0.25621327"
                           z3="6.23722"
                           zFract="0.28070297"/>
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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="0.75185545"
                           y3="-0.03591"
                           yFract="-0.00425474"
                           z3="6.34193"
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                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.35667"
                           xFract="0.75315995"
                           y3="6.40645"
                           yFract="0.75905806"
                           z3="9.97261"
                           zFract="0.44881233"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34707"
                           xFract="0.75202251"
                           y3="0.07194"
                           yFract="0.0085237"
                           z3="8.43412"
                           zFract="0.37957336"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20967"
                           xFract="0.49877607"
                           y3="2.12424"
                           yFract="0.2516872"
                           z3="4.20132"
                           zFract="0.18907831"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11484"
                           xFract="0.25057346"
                           y3="0.00565"
                           yFract="0.00066943"
                           z3="4.19777"
                           zFract="0.18891854"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20222"
                           xFract="0.49789336"
                           y3="4.21388"
                           yFract="0.49927488"
                           z3="6.36782"
                           zFract="0.28658056"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04918"
                           xFract="0.00582701"
                           y3="2.09059"
                           yFract="0.24770024"
                           z3="8.52353"
                           zFract="0.38359721"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.08472"
                           xFract="0.01003791"
                           y3="6.34265"
                           yFract="0.75149882"
                           z3="8.47814"
                           zFract="0.38155446"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0135"
                           xFract="0.00159953"
                           y3="0.02507"
                           yFract="0.00297038"
                           z3="6.37282"
                           zFract="0.28680558"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31649"
                           xFract="0.74839929"
                           y3="0.02612"
                           yFract="0.00309479"
                           z3="4.19419"
                           zFract="0.18875743"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21484"
                           xFract="0.49938863"
                           y3="6.34157"
                           yFract="0.75137085"
                           z3="4.21036"
                           zFract="0.18948515"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11891"
                           xFract="0.25105569"
                           y3="6.32538"
                           yFract="0.74945261"
                           z3="6.35525"
                           zFract="0.28601485"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17564"
                           xFract="0.49474408"
                           y3="2.11927"
                           yFract="0.25109834"
                           z3="8.6978"
                           zFract="0.39144014"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12592"
                           xFract="0.25188626"
                           y3="4.16263"
                           yFract="0.49320261"
                           z3="8.70533"
                           zFract="0.39177903"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12985"
                           xFract="0.2523519"
                           y3="4.20255"
                           yFract="0.49793246"
                           z3="4.20985"
                           zFract="0.1894622"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14027"
                           xFract="0.25358649"
                           y3="2.17189"
                           yFract="0.25733294"
                           z3="6.47671"
                           zFract="0.2914811"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31619"
                           xFract="0.74836374"
                           y3="4.21293"
                           yFract="0.49916232"
                           z3="4.24627"
                           zFract="0.19110126"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34872"
                           xFract="0.75221801"
                           y3="6.32796"
                           yFract="0.74975829"
                           z3="6.23131"
                           zFract="0.28043699"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3321"
                           xFract="0.75024882"
                           y3="4.13513"
                           yFract="0.48994431"
                           z3="8.49617"
                           zFract="0.38236589"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.2883"
                           xFract="0.74505924"
                           y3="2.13591"
                           yFract="0.25306991"
                           z3="6.37927"
                           zFract="0.28709586"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.18292"
                           xFract="0.49560664"
                           y3="6.32423"
                           yFract="0.74931635"
                           z3="8.42388"
                           zFract="0.37911251"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02011"
                           xFract="0.0023827"
                           y3="2.13813"
                           yFract="0.25333294"
                           z3="4.24469"
                           zFract="0.19103015"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11384"
                           xFract="0.25045498"
                           y3="0.0362"
                           yFract="0.0042891"
                           z3="8.5509"
                           zFract="0.38482898"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.43244"
                           xFract="0.99910427"
                           y3="6.31073"
                           yFract="0.74771682"
                           z3="4.21493"
                           zFract="0.18969082"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18959"
                           xFract="0.49639692"
                           y3="0.07158"
                           yFract="0.00848104"
                           z3="6.38354"
                           zFract="0.28728803"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04335"
                           xFract="0.00513626"
                           y3="4.21576"
                           yFract="0.49949763"
                           z3="6.4386"
                           zFract="0.28976598"/>
                     <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="-0.00622"
                           xFract="-0.00073697"
                           y3="2.09924"
                           yFract="0.24872512"
                           z3="6.42782"
                           zFract="0.28928083"/>
                     <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="2.09173"
                           xFract="0.24783531"
                           y3="0.00297"
                           yFract="0.0003519"
                           z3="6.30961"
                           zFract="0.28396085"/>
                     <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="0.00257"
                           xFract="0.0003045"
                           y3="-0.00046"
                           yFract="-0.0000545"
                           z3="4.23537"
                           zFract="0.19061071"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.3908"
                           xFract="0.99417062"
                           y3="-0.00206"
                           yFract="-0.00024408"
                           z3="8.49183"
                           zFract="0.38217057"/>
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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="2.12484"
                           xFract="0.25175829"
                           y3="1.92071"
                           yFract="0.22757227"
                           z3="4.15174"
                           zFract="0.18684698"/>
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                           xFract="0.23831754"
                           y3="2.04385"
                           yFract="0.24216232"
                           z3="8.80064"
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49879147"
                           y3="2.16137"
                           yFract="0.25608649"
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                           zFract="0.28058191"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a36 a47" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
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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="0.75295142"
                           y3="6.40627"
                           yFract="0.75903673"
                           z3="9.98865"
                           zFract="0.4495342"/>
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                           x3="6.34674"
                           xFract="0.75198341"
                           y3="0.07063"
                           yFract="0.00836848"
                           z3="8.43531"
                           zFract="0.37962691"/>
                     <atom elementType="Ni"
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                           x3="4.20974"
                           xFract="0.49878436"
                           y3="2.12428"
                           yFract="0.25169194"
                           z3="4.19999"
                           zFract="0.18901845"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.11562"
                           xFract="0.25066588"
                           y3="0.00351"
                           yFract="0.00041588"
                           z3="4.19815"
                           zFract="0.18893564"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.20261"
                           xFract="0.49793957"
                           y3="4.2139"
                           yFract="0.49927725"
                           z3="6.36822"
                           zFract="0.28659856"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04996"
                           xFract="0.00591943"
                           y3="2.0909"
                           yFract="0.24773697"
                           z3="8.52329"
                           zFract="0.38358641"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0853"
                           xFract="0.01010664"
                           y3="6.34212"
                           yFract="0.75143602"
                           z3="8.48028"
                           zFract="0.38165077"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01382"
                           xFract="0.00163744"
                           y3="0.02448"
                           yFract="0.00290047"
                           z3="6.3711"
                           zFract="0.28672817"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31613"
                           xFract="0.74835664"
                           y3="0.02553"
                           yFract="0.00302488"
                           z3="4.19496"
                           zFract="0.18879208"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21375"
                           xFract="0.49925948"
                           y3="6.34174"
                           yFract="0.751391"
                           z3="4.21386"
                           zFract="0.18964266"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12029"
                           xFract="0.25121919"
                           y3="6.3254"
                           yFract="0.74945498"
                           z3="6.35316"
                           zFract="0.28592079"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.17589"
                           xFract="0.4947737"
                           y3="2.11948"
                           yFract="0.25112322"
                           z3="8.69587"
                           zFract="0.39135329"/>
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                           id="a25"
                           x3="2.12596"
                           xFract="0.251891"
                           y3="4.16319"
                           yFract="0.49326896"
                           z3="8.70362"
                           zFract="0.39170207"/>
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                           id="a26"
                           x3="2.13023"
                           xFract="0.25239692"
                           y3="4.20316"
                           yFract="0.49800474"
                           z3="4.20923"
                           zFract="0.18943429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14099"
                           xFract="0.2536718"
                           y3="2.17102"
                           yFract="0.25722986"
                           z3="6.48011"
                           zFract="0.29163411"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31668"
                           xFract="0.7484218"
                           y3="4.21133"
                           yFract="0.49897275"
                           z3="4.24802"
                           zFract="0.19118002"/>
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                           id="a31"
                           x3="6.34803"
                           xFract="0.75213626"
                           y3="6.32764"
                           yFract="0.74972038"
                           z3="6.23987"
                           zFract="0.28082223"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33336"
                           xFract="0.7503981"
                           y3="4.13907"
                           yFract="0.49041114"
                           z3="8.49954"
                           zFract="0.38251755"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.28794"
                           xFract="0.74501659"
                           y3="2.13678"
                           yFract="0.25317299"
                           z3="6.37998"
                           zFract="0.28712781"/>
                     <atom elementType="Zn"
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                           x3="4.18535"
                           xFract="0.49589455"
                           y3="6.32491"
                           yFract="0.74939692"
                           z3="8.42626"
                           zFract="0.37921962"/>
                     <atom elementType="Zn"
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                           x3="0.01958"
                           xFract="0.00231991"
                           y3="2.1382"
                           yFract="0.25334123"
                           z3="4.24611"
                           zFract="0.19109406"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25049526"
                           y3="0.03639"
                           yFract="0.00431161"
                           z3="8.55072"
                           zFract="0.38482088"/>
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                           xFract="0.99920142"
                           y3="6.31049"
                           yFract="0.74768839"
                           z3="4.21709"
                           zFract="0.18978803"/>
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                           xFract="0.49628791"
                           y3="0.07241"
                           yFract="0.00857938"
                           z3="6.38122"
                           zFract="0.28718362"/>
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                           x3="0.04334"
                           xFract="0.00513507"
                           y3="4.21555"
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                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
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                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.35355"
                           xFract="0.75279028"
                           y3="6.40613"
                           yFract="0.75902014"
                           z3="10.00095"
                           zFract="0.45008776"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34649"
                           xFract="0.75195379"
                           y3="0.06962"
                           yFract="0.00824882"
                           z3="8.43622"
                           zFract="0.37966787"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2098"
                           xFract="0.49879147"
                           y3="2.1243"
                           yFract="0.25169431"
                           z3="4.19897"
                           zFract="0.18897255"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11623"
                           xFract="0.25073815"
                           y3="0.00187"
                           yFract="0.00022156"
                           z3="4.19843"
                           zFract="0.18894824"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20291"
                           xFract="0.49797512"
                           y3="4.21391"
                           yFract="0.49927844"
                           z3="6.36852"
                           zFract="0.28661206"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.05055"
                           xFract="0.00598934"
                           y3="2.09115"
                           yFract="0.24776659"
                           z3="8.52311"
                           zFract="0.38357831"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.08575"
                           xFract="0.01015995"
                           y3="6.34171"
                           yFract="0.75138744"
                           z3="8.48192"
                           zFract="0.38172457"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01406"
                           xFract="0.00166588"
                           y3="0.02403"
                           yFract="0.00284716"
                           z3="6.36978"
                           zFract="0.28666877"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31585"
                           xFract="0.74832346"
                           y3="0.02507"
                           yFract="0.00297038"
                           z3="4.19554"
                           zFract="0.18881818"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21291"
                           xFract="0.49915995"
                           y3="6.34187"
                           yFract="0.7514064"
                           z3="4.21654"
                           zFract="0.18976328"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12135"
                           xFract="0.25134479"
                           y3="6.32541"
                           yFract="0.74945616"
                           z3="6.35155"
                           zFract="0.28584833"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17609"
                           xFract="0.49479739"
                           y3="2.11964"
                           yFract="0.25114218"
                           z3="8.69439"
                           zFract="0.39128668"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12599"
                           xFract="0.25189455"
                           y3="4.16363"
                           yFract="0.49332109"
                           z3="8.70231"
                           zFract="0.39164311"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13052"
                           xFract="0.25243128"
                           y3="4.20362"
                           yFract="0.49805924"
                           z3="4.20875"
                           zFract="0.18941269"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14153"
                           xFract="0.25373578"
                           y3="2.17035"
                           yFract="0.25715047"
                           z3="6.48272"
                           zFract="0.29175158"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31706"
                           xFract="0.74846682"
                           y3="4.21011"
                           yFract="0.4988282"
                           z3="4.24935"
                           zFract="0.19123987"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3475"
                           xFract="0.75207346"
                           y3="6.3274"
                           yFract="0.74969194"
                           z3="6.24643"
                           zFract="0.28111746"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33433"
                           xFract="0.75051303"
                           y3="4.14209"
                           yFract="0.49076896"
                           z3="8.50213"
                           zFract="0.38263411"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28767"
                           xFract="0.7449846"
                           y3="2.13745"
                           yFract="0.25325237"
                           z3="6.38052"
                           zFract="0.28715212"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.1872"
                           xFract="0.49611374"
                           y3="6.32543"
                           yFract="0.74945853"
                           z3="8.42809"
                           zFract="0.37930198"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01918"
                           xFract="0.00227251"
                           y3="2.13826"
                           yFract="0.25334834"
                           z3="4.2472"
                           zFract="0.19114311"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11445"
                           xFract="0.25052725"
                           y3="0.03653"
                           yFract="0.0043282"
                           z3="8.55058"
                           zFract="0.38481458"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.43389"
                           xFract="0.99927607"
                           y3="6.31031"
                           yFract="0.74766706"
                           z3="4.21875"
                           zFract="0.18986274"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18797"
                           xFract="0.49620498"
                           y3="0.07304"
                           yFract="0.00865403"
                           z3="6.37944"
                           zFract="0.28710351"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04333"
                           xFract="0.00513389"
                           y3="4.21538"
                           yFract="0.49945261"
                           z3="6.43781"
                           zFract="0.28973042"/>
                     <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="-0.00796"
                           xFract="-0.00094313"
                           y3="2.09892"
                           yFract="0.2486872"
                           z3="6.42618"
                           zFract="0.28920702"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09289"
                           xFract="0.24797275"
                           y3="0.0038"
                           yFract="0.00045024"
                           z3="6.31184"
                           zFract="0.28406121"/>
                     <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="0.00028"
                           xFract="0.00003318"
                           y3="-0.00139"
                           yFract="-0.00016469"
                           z3="4.23483"
                           zFract="0.19058641"/>
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                           xFract="0.99370616"
                           y3="-0.0037"
                           yFract="-0.00043839"
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                           zFract="0.38225788"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25191943"
                           y3="1.92351"
                           yFract="0.22790403"
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                           zFract="0.18679478"/>
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                           xFract="0.23803791"
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                           yFract="0.24168957"
                           z3="8.79851"
                           zFract="0.39597255"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49885427"
                           y3="2.1603"
                           yFract="0.25595972"
                           z3="6.2320"
                           zFract="0.28046805"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75230213"
                           y3="-0.03742"
                           yFract="-0.00443365"
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                           zFract="0.28605851"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49878673"
                           y3="-0.00426"
                           yFract="-0.00050474"
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                           xFract="0.50709005"
                           y3="0.03233"
                           yFract="0.00383057"
                           z3="8.53554"
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                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.32724"
                           xFract="0.74967299"
                           y3="2.06386"
                           yFract="0.24453318"
                           z3="4.18553"
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.3525"
                           xFract="0.75266588"
                           y3="6.40547"
                           yFract="0.75894194"
                           z3="10.00793"
                           zFract="0.45040189"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34682"
                           xFract="0.75199289"
                           y3="0.0697"
                           yFract="0.00825829"
                           z3="8.43721"
                           zFract="0.37971242"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20826"
                           xFract="0.498609"
                           y3="2.12514"
                           yFract="0.25179384"
                           z3="4.19841"
                           zFract="0.18894734"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1161"
                           xFract="0.25072275"
                           y3="0.00425"
                           yFract="0.00050355"
                           z3="4.19884"
                           zFract="0.1889667"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2027"
                           xFract="0.49795024"
                           y3="4.21352"
                           yFract="0.49923223"
                           z3="6.36889"
                           zFract="0.28662871"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04711"
                           xFract="0.00558175"
                           y3="2.09065"
                           yFract="0.24770735"
                           z3="8.52215"
                           zFract="0.3835351"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.08766"
                           xFract="0.01038626"
                           y3="6.34197"
                           yFract="0.75141825"
                           z3="8.4836"
                           zFract="0.38180018"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01476"
                           xFract="0.00174882"
                           y3="0.02398"
                           yFract="0.00284123"
                           z3="6.37105"
                           zFract="0.28672592"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31576"
                           xFract="0.7483128"
                           y3="0.02443"
                           yFract="0.00289455"
                           z3="4.1961"
                           zFract="0.18884338"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21509"
                           xFract="0.49941825"
                           y3="6.34081"
                           yFract="0.75128081"
                           z3="4.21762"
                           zFract="0.18981188"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12109"
                           xFract="0.25131398"
                           y3="6.32467"
                           yFract="0.74936848"
                           z3="6.3521"
                           zFract="0.28587309"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17611"
                           xFract="0.49479976"
                           y3="2.11967"
                           yFract="0.25114573"
                           z3="8.69329"
                           zFract="0.39123717"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12642"
                           xFract="0.2519455"
                           y3="4.16378"
                           yFract="0.49333886"
                           z3="8.70113"
                           zFract="0.39159001"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13089"
                           xFract="0.25247512"
                           y3="4.20284"
                           yFract="0.49796682"
                           z3="4.20856"
                           zFract="0.18940414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14179"
                           xFract="0.25376659"
                           y3="2.1700"
                           yFract="0.257109"
                           z3="6.48364"
                           zFract="0.29179298"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31686"
                           xFract="0.74844313"
                           y3="4.21093"
                           yFract="0.49892536"
                           z3="4.25077"
                           zFract="0.19130378"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34755"
                           xFract="0.75207938"
                           y3="6.32898"
                           yFract="0.74987915"
                           z3="6.25052"
                           zFract="0.28130153"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33533"
                           xFract="0.75063152"
                           y3="4.14303"
                           yFract="0.49088033"
                           z3="8.50502"
                           zFract="0.38276418"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28734"
                           xFract="0.7449455"
                           y3="2.13852"
                           yFract="0.25337915"
                           z3="6.38101"
                           zFract="0.28717417"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.18596"
                           xFract="0.49596682"
                           y3="6.32597"
                           yFract="0.74952251"
                           z3="8.43027"
                           zFract="0.37940009"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02018"
                           xFract="0.002391"
                           y3="2.13841"
                           yFract="0.25336611"
                           z3="4.24752"
                           zFract="0.19115752"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11503"
                           xFract="0.25059597"
                           y3="0.03367"
                           yFract="0.00398934"
                           z3="8.55034"
                           zFract="0.38480378"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.43263"
                           xFract="0.99912678"
                           y3="6.30981"
                           yFract="0.74760782"
                           z3="4.21952"
                           zFract="0.18989739"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.1881"
                           xFract="0.49622038"
                           y3="0.07323"
                           yFract="0.00867654"
                           z3="6.37961"
                           zFract="0.28711116"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04345"
                           xFract="0.0051481"
                           y3="4.2150"
                           yFract="0.49940758"
                           z3="6.43745"
                           zFract="0.28971422"/>
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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="-0.0082"
                           xFract="-0.00097156"
                           y3="2.0986"
                           yFract="0.24864929"
                           z3="6.42549"
                           zFract="0.28917597"/>
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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="2.09274"
                           xFract="0.24795498"
                           y3="0.00402"
                           yFract="0.0004763"
                           z3="6.31247"
                           zFract="0.28408956"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00023"
                           xFract="-0.00002725"
                           y3="-0.00168"
                           yFract="-0.00019905"
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                           zFract="0.19061251"/>
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                           xFract="0.99354028"
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                           yFract="-0.00043128"
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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.30">
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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="0.75247867"
                           y3="6.40449"
                           yFract="0.75882583"
                           z3="10.01839"
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                           xFract="0.75205095"
                           y3="0.06982"
                           yFract="0.00827251"
                           z3="8.4387"
                           zFract="0.37977948"/>
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                           x3="4.20594"
                           xFract="0.49833412"
                           y3="2.12639"
                           yFract="0.25194194"
                           z3="4.19758"
                           zFract="0.18890999"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11591"
                           xFract="0.25070024"
                           y3="0.00781"
                           yFract="0.00092536"
                           z3="4.19945"
                           zFract="0.18899415"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.20238"
                           xFract="0.49791232"
                           y3="4.21292"
                           yFract="0.49916114"
                           z3="6.36944"
                           zFract="0.28665347"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.04196"
                           xFract="0.00497156"
                           y3="2.0899"
                           yFract="0.24761848"
                           z3="8.52072"
                           zFract="0.38347075"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09052"
                           xFract="0.01072512"
                           y3="6.34236"
                           yFract="0.75146445"
                           z3="8.48611"
                           zFract="0.38191314"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0158"
                           xFract="0.00187204"
                           y3="0.02389"
                           yFract="0.00283057"
                           z3="6.37297"
                           zFract="0.28681233"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31563"
                           xFract="0.74829739"
                           y3="0.02346"
                           yFract="0.00277962"
                           z3="4.19694"
                           zFract="0.18888119"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21837"
                           xFract="0.49980687"
                           y3="6.33921"
                           yFract="0.75109123"
                           z3="4.21923"
                           zFract="0.18988434"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1207"
                           xFract="0.25126777"
                           y3="6.32355"
                           yFract="0.74923578"
                           z3="6.35292"
                           zFract="0.28590999"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.17616"
                           xFract="0.49480569"
                           y3="2.11972"
                           yFract="0.25115166"
                           z3="8.69163"
                           zFract="0.39116247"/>
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                           x3="2.12706"
                           xFract="0.25202133"
                           y3="4.16401"
                           yFract="0.49336611"
                           z3="8.69936"
                           zFract="0.39151035"/>
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                           id="a26"
                           x3="2.13143"
                           xFract="0.2525391"
                           y3="4.20167"
                           yFract="0.4978282"
                           z3="4.20827"
                           zFract="0.18939109"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14218"
                           xFract="0.2538128"
                           y3="2.16947"
                           yFract="0.25704621"
                           z3="6.48502"
                           zFract="0.29185509"/>
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                           id="a30"
                           x3="6.31657"
                           xFract="0.74840877"
                           y3="4.21216"
                           yFract="0.49907109"
                           z3="4.25288"
                           zFract="0.19139874"/>
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                           id="a31"
                           x3="6.34763"
                           xFract="0.75208886"
                           y3="6.33135"
                           yFract="0.75015995"
                           z3="6.25664"
                           zFract="0.28157696"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33683"
                           xFract="0.75080924"
                           y3="4.14444"
                           yFract="0.49104739"
                           z3="8.50935"
                           zFract="0.38295905"/>
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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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                           xFract="0.74488507"
                           y3="2.14011"
                           yFract="0.25356754"
                           z3="6.38175"
                           zFract="0.28720747"/>
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                           xFract="0.49574645"
                           y3="6.32678"
                           yFract="0.74961848"
                           z3="8.43353"
                           zFract="0.3795468"/>
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                           x3="0.02167"
                           xFract="0.00256754"
                           y3="2.13865"
                           yFract="0.25339455"
                           z3="4.24798"
                           zFract="0.19117822"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25069905"
                           y3="0.02939"
                           yFract="0.00348223"
                           z3="8.54999"
                           zFract="0.38478803"/>
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                           xFract="0.99890166"
                           y3="6.30907"
                           yFract="0.74752014"
                           z3="4.22069"
                           zFract="0.18995005"/>
                     <atom elementType="Zn"
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                           xFract="0.49624408"
                           y3="0.07352"
                           yFract="0.0087109"
                           z3="6.37987"
                           zFract="0.28712286"/>
                     <atom elementType="Zn"
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                           xFract="0.00516825"
                           y3="4.21441"
                           yFract="0.49933768"
                           z3="6.4369"
                           zFract="0.28968947"/>
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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="-0.00856"
                           xFract="-0.00101422"
                           y3="2.09812"
                           yFract="0.24859242"
                           z3="6.42446"
                           zFract="0.28912961"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24792773"
                           y3="0.00435"
                           yFract="0.0005154"
                           z3="6.3134"
                           zFract="0.28413141"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
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                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
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                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
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                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
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                     <bond atomRefs2="a31 a80" order="S"/>
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                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34929"
                           xFract="0.75228555"
                           y3="6.40348"
                           yFract="0.75870616"
                           z3="10.02912"
                           zFract="0.45135554"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34782"
                           xFract="0.75211137"
                           y3="0.06995"
                           yFract="0.00828791"
                           z3="8.44022"
                           zFract="0.37984788"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20357"
                           xFract="0.49805332"
                           y3="2.12768"
                           yFract="0.25209479"
                           z3="4.19672"
                           zFract="0.18887129"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11571"
                           xFract="0.25067654"
                           y3="0.01146"
                           yFract="0.00135782"
                           z3="4.20007"
                           zFract="0.18902205"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20206"
                           xFract="0.49787441"
                           y3="4.21232"
                           yFract="0.49909005"
                           z3="6.37001"
                           zFract="0.28667912"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.03667"
                           xFract="0.00434479"
                           y3="2.08913"
                           yFract="0.24752725"
                           z3="8.51925"
                           zFract="0.38340459"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09345"
                           xFract="0.01107227"
                           y3="6.34276"
                           yFract="0.75151185"
                           z3="8.48869"
                           zFract="0.38202925"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01687"
                           xFract="0.00199882"
                           y3="0.02379"
                           yFract="0.00281872"
                           z3="6.37493"
                           zFract="0.28690054"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3155"
                           xFract="0.74828199"
                           y3="0.02246"
                           yFract="0.00266114"
                           z3="4.1978"
                           zFract="0.18891989"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22173"
                           xFract="0.50020498"
                           y3="6.33757"
                           yFract="0.75089692"
                           z3="4.22089"
                           zFract="0.18995905"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12031"
                           xFract="0.25122156"
                           y3="6.32241"
                           yFract="0.74910071"
                           z3="6.35376"
                           zFract="0.28594779"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1762"
                           xFract="0.49481043"
                           y3="2.11976"
                           yFract="0.2511564"
                           z3="8.68994"
                           zFract="0.39108641"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12772"
                           xFract="0.25209953"
                           y3="4.16424"
                           yFract="0.49339336"
                           z3="8.69755"
                           zFract="0.39142889"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13199"
                           xFract="0.25260545"
                           y3="4.20047"
                           yFract="0.49768602"
                           z3="4.20797"
                           zFract="0.18937759"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14258"
                           xFract="0.25386019"
                           y3="2.16893"
                           yFract="0.25698223"
                           z3="6.48643"
                           zFract="0.29191854"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31627"
                           xFract="0.74837322"
                           y3="4.21343"
                           yFract="0.49922156"
                           z3="4.25506"
                           zFract="0.19149685"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34771"
                           xFract="0.75209834"
                           y3="6.33378"
                           yFract="0.75044787"
                           z3="6.26292"
                           zFract="0.28185959"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33837"
                           xFract="0.75099171"
                           y3="4.14588"
                           yFract="0.49121801"
                           z3="8.5138"
                           zFract="0.38315932"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28632"
                           xFract="0.74482464"
                           y3="2.14175"
                           yFract="0.25376185"
                           z3="6.3825"
                           zFract="0.28724122"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.18219"
                           xFract="0.49552014"
                           y3="6.32761"
                           yFract="0.74971682"
                           z3="8.43688"
                           zFract="0.37969757"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02321"
                           xFract="0.00275"
                           y3="2.13889"
                           yFract="0.25342299"
                           z3="4.24847"
                           zFract="0.19120027"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11679"
                           xFract="0.2508045"
                           y3="0.0250"
                           yFract="0.00296209"
                           z3="8.54963"
                           zFract="0.38477183"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.4288"
                           xFract="0.99867299"
                           y3="6.3083"
                           yFract="0.74742891"
                           z3="4.22189"
                           zFract="0.19000405"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18851"
                           xFract="0.49626896"
                           y3="0.07382"
                           yFract="0.00874645"
                           z3="6.38014"
                           zFract="0.28713501"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0438"
                           xFract="0.00518957"
                           y3="4.21382"
                           yFract="0.49926777"
                           z3="6.43635"
                           zFract="0.28966472"/>
                     <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="-0.00893"
                           xFract="-0.00105806"
                           y3="2.09763"
                           yFract="0.24853436"
                           z3="6.4234"
                           zFract="0.28908191"/>
                     <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="2.09228"
                           xFract="0.24790047"
                           y3="0.00469"
                           yFract="0.00055569"
                           z3="6.31435"
                           zFract="0.28417417"/>
                     <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="-0.00020853"
                           y3="-0.00258"
                           yFract="-0.00030569"
                           z3="4.23717"
                           zFract="0.19069172"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.38125"
                           xFract="0.9930391"
                           y3="-0.00346"
                           yFract="-0.00040995"
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                           zFract="0.38233258"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25198341"
                           y3="1.91951"
                           yFract="0.22743009"
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                           xFract="0.23902133"
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                           yFract="0.24219787"
                           z3="8.79555"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49916706"
                           y3="2.15876"
                           yFract="0.25577725"
                           z3="6.22724"
                           zFract="0.28025383"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           yFract="-0.00461374"
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                           zFract="0.28625338"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49936137"
                           y3="-0.00731"
                           yFract="-0.00086611"
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                           xFract="0.5073436"
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                           yFract="0.00390047"
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                           zFract="0.38429928"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           id="a60"
                           x3="6.32645"
                           xFract="0.74957938"
                           y3="2.06055"
                           yFract="0.244141"
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                           zFract="0.1884622"/>
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                           xFract="0.76017773"
                           y3="2.08096"
                           yFract="0.24655924"
                           z3="8.51964"
                           zFract="0.38342214"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01536"
                           xFract="0.00181991"
                           y3="6.36654"
                           yFract="0.75432938"
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                           zFract="0.29031863"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.02381"
                           yFract="0.00282109"
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                           z3="6.35475"
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                           yFract="0.2569455"
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                           yFract="0.49933886"
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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>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.34833"
                           xFract="0.7521718"
                           y3="6.40207"
                           yFract="0.7585391"
                           z3="10.03042"
                           zFract="0.45141404"/>
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                           x3="6.34773"
                           xFract="0.75210071"
                           y3="0.06994"
                           yFract="0.00828673"
                           z3="8.44152"
                           zFract="0.37990639"/>
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                           x3="4.20304"
                           xFract="0.49799052"
                           y3="2.12828"
                           yFract="0.25216588"
                           z3="4.19649"
                           zFract="0.18886094"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.11535"
                           xFract="0.25063389"
                           y3="0.00937"
                           yFract="0.00111019"
                           z3="4.20056"
                           zFract="0.1890441"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.20233"
                           xFract="0.4979064"
                           y3="4.21237"
                           yFract="0.49909597"
                           z3="6.37105"
                           zFract="0.28672592"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.03553"
                           xFract="0.00420972"
                           y3="2.08881"
                           yFract="0.24748934"
                           z3="8.51886"
                           zFract="0.38338704"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.09427"
                           xFract="0.01116943"
                           y3="6.34306"
                           yFract="0.75154739"
                           z3="8.4911"
                           zFract="0.38213771"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01724"
                           xFract="0.00204265"
                           y3="0.02381"
                           yFract="0.00282109"
                           z3="6.37708"
                           zFract="0.2869973"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31579"
                           xFract="0.74831635"
                           y3="0.02228"
                           yFract="0.00263981"
                           z3="4.19844"
                           zFract="0.18894869"/>
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                           x3="4.22374"
                           xFract="0.50044313"
                           y3="6.33692"
                           yFract="0.75081991"
                           z3="4.2211"
                           zFract="0.1899685"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           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="0.25116351"
                           y3="6.3216"
                           yFract="0.74900474"
                           z3="6.35485"
                           zFract="0.28599685"/>
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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="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49475118"
                           y3="2.11973"
                           yFract="0.25115284"
                           z3="8.68946"
                           zFract="0.39106481"/>
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                           xFract="0.2521564"
                           y3="4.16359"
                           yFract="0.49331635"
                           z3="8.69687"
                           zFract="0.39139829"/>
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                           xFract="0.25262441"
                           y3="4.19998"
                           yFract="0.49762796"
                           z3="4.20806"
                           zFract="0.18938164"/>
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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="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25386493"
                           y3="2.16859"
                           yFract="0.25694194"
                           z3="6.48732"
                           zFract="0.2919586"/>
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                           xFract="0.74832938"
                           y3="4.21451"
                           yFract="0.49934953"
                           z3="4.25684"
                           zFract="0.19157696"/>
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                           xFract="0.75213744"
                           y3="6.33606"
                           yFract="0.75071801"
                           z3="6.26619"
                           zFract="0.28200675"/>
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                           xFract="0.75108768"
                           y3="4.14672"
                           yFract="0.49131754"
                           z3="8.51701"
                           zFract="0.38330378"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           yFract="0.25392299"
                           z3="6.38242"
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                           xFract="0.49537085"
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                           yFract="0.74975"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.34776"
                           xFract="0.75210427"
                           y3="6.40117"
                           yFract="0.75843246"
                           z3="10.03448"
                           zFract="0.45159676"/>
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                           x3="6.34752"
                           xFract="0.75207583"
                           y3="0.06989"
                           yFract="0.00828081"
                           z3="8.44253"
                           zFract="0.37995185"/>
                     <atom elementType="Ni"
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                           x3="4.20314"
                           xFract="0.49800237"
                           y3="2.12845"
                           yFract="0.25218602"
                           z3="4.19647"
                           zFract="0.18886004"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11509"
                           xFract="0.25060308"
                           y3="0.00677"
                           yFract="0.00080213"
                           z3="4.20091"
                           zFract="0.18905986"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20274"
                           xFract="0.49795498"
                           y3="4.21255"
                           yFract="0.4991173"
                           z3="6.37205"
                           zFract="0.28677093"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0359"
                           xFract="0.00425355"
                           y3="2.08874"
                           yFract="0.24748104"
                           z3="8.5189"
                           zFract="0.38338884"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09435"
                           xFract="0.01117891"
                           y3="6.34326"
                           yFract="0.75157109"
                           z3="8.49308"
                           zFract="0.38222682"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01731"
                           xFract="0.00205095"
                           y3="0.02383"
                           yFract="0.00282346"
                           z3="6.37877"
                           zFract="0.28707336"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31614"
                           xFract="0.74835782"
                           y3="0.02234"
                           yFract="0.00264692"
                           z3="4.19891"
                           zFract="0.18896985"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22485"
                           xFract="0.50057464"
                           y3="6.33676"
                           yFract="0.75080095"
                           z3="4.22092"
                           zFract="0.1899604"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11946"
                           xFract="0.25112085"
                           y3="6.32111"
                           yFract="0.74894668"
                           z3="6.35583"
                           zFract="0.28604095"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17521"
                           xFract="0.49469313"
                           y3="2.11971"
                           yFract="0.25115047"
                           z3="8.68942"
                           zFract="0.39106301"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12852"
                           xFract="0.25219431"
                           y3="4.16286"
                           yFract="0.49322986"
                           z3="8.69664"
                           zFract="0.39138794"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13217"
                           xFract="0.25262678"
                           y3="4.1998"
                           yFract="0.49760664"
                           z3="4.20822"
                           zFract="0.18938884"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14258"
                           xFract="0.25386019"
                           y3="2.16833"
                           yFract="0.25691114"
                           z3="6.4879"
                           zFract="0.2919847"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31559"
                           xFract="0.74829265"
                           y3="4.21525"
                           yFract="0.4994372"
                           z3="4.25825"
                           zFract="0.19164041"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34837"
                           xFract="0.75217654"
                           y3="6.33775"
                           yFract="0.75091825"
                           z3="6.26813"
                           zFract="0.28209406"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33964"
                           xFract="0.75114218"
                           y3="4.14731"
                           yFract="0.49138744"
                           z3="8.51932"
                           zFract="0.38340774"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28615"
                           xFract="0.7448045"
                           y3="2.14414"
                           yFract="0.25404502"
                           z3="6.38219"
                           zFract="0.28722727"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.18024"
                           xFract="0.4952891"
                           y3="6.32796"
                           yFract="0.74975829"
                           z3="8.4409"
                           zFract="0.37987849"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02373"
                           xFract="0.00281161"
                           y3="2.13888"
                           yFract="0.2534218"
                           z3="4.24799"
                           zFract="0.19117867"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11753"
                           xFract="0.25089218"
                           y3="0.02658"
                           yFract="0.00314929"
                           z3="8.55082"
                           zFract="0.38482538"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42673"
                           xFract="0.99842773"
                           y3="6.30863"
                           yFract="0.74746801"
                           z3="4.22225"
                           zFract="0.19002025"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18963"
                           xFract="0.49640166"
                           y3="0.07287"
                           yFract="0.00863389"
                           z3="6.38249"
                           zFract="0.28724077"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04347"
                           xFract="0.00515047"
                           y3="4.21327"
                           yFract="0.49920261"
                           z3="6.43716"
                           zFract="0.28970117"/>
                     <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="-0.00975"
                           xFract="-0.00115521"
                           y3="2.09712"
                           yFract="0.24847393"
                           z3="6.42291"
                           zFract="0.28905986"/>
                     <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="2.09176"
                           xFract="0.24783886"
                           y3="0.00531"
                           yFract="0.00062915"
                           z3="6.31539"
                           zFract="0.28422097"/>
                     <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="-0.00013152"
                           y3="-0.00267"
                           yFract="-0.00031635"
                           z3="4.23895"
                           zFract="0.19077183"/>
                     <atom elementType="O"
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                           x3="8.38013"
                           xFract="0.9929064"
                           y3="-0.00226"
                           yFract="-0.00026777"
                           z3="8.49645"
                           zFract="0.38237849"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34558"
                           xFract="0.75184597"
                           y3="6.39776"
                           yFract="0.75802844"
                           z3="10.04989"
                           zFract="0.45229028"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34671"
                           xFract="0.75197986"
                           y3="0.06972"
                           yFract="0.00826066"
                           z3="8.44635"
                           zFract="0.38012376"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20353"
                           xFract="0.49804858"
                           y3="2.12908"
                           yFract="0.25226066"
                           z3="4.19641"
                           zFract="0.18885734"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11409"
                           xFract="0.2504846"
                           y3="-0.0031"
                           yFract="-0.0003673"
                           z3="4.20223"
                           zFract="0.18911926"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20429"
                           xFract="0.49813863"
                           y3="4.21327"
                           yFract="0.49920261"
                           z3="6.37586"
                           zFract="0.28694239"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.03733"
                           xFract="0.00442299"
                           y3="2.08847"
                           yFract="0.24744905"
                           z3="8.51906"
                           zFract="0.38339604"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09466"
                           xFract="0.01121564"
                           y3="6.34402"
                           yFract="0.75166114"
                           z3="8.50058"
                           zFract="0.38256436"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01758"
                           xFract="0.00208294"
                           y3="0.02391"
                           yFract="0.00283294"
                           z3="6.38522"
                           zFract="0.28736364"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31749"
                           xFract="0.74851777"
                           y3="0.02257"
                           yFract="0.00267417"
                           z3="4.20068"
                           zFract="0.1890495"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22906"
                           xFract="0.50107346"
                           y3="6.33616"
                           yFract="0.75072986"
                           z3="4.22027"
                           zFract="0.18993114"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11808"
                           xFract="0.25095735"
                           y3="6.31923"
                           yFract="0.74872393"
                           z3="6.35956"
                           zFract="0.28620882"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17334"
                           xFract="0.49447156"
                           y3="2.11964"
                           yFract="0.25114218"
                           z3="8.68924"
                           zFract="0.39105491"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12975"
                           xFract="0.25234005"
                           y3="4.16008"
                           yFract="0.49290047"
                           z3="8.69578"
                           zFract="0.39134923"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13223"
                           xFract="0.25263389"
                           y3="4.19915"
                           yFract="0.49752962"
                           z3="4.20883"
                           zFract="0.18941629"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14246"
                           xFract="0.25384597"
                           y3="2.16734"
                           yFract="0.25679384"
                           z3="6.49009"
                           zFract="0.29208326"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31445"
                           xFract="0.74815758"
                           y3="4.21803"
                           yFract="0.49976659"
                           z3="4.26364"
                           zFract="0.19188299"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34961"
                           xFract="0.75232346"
                           y3="6.34419"
                           yFract="0.75168128"
                           z3="6.27553"
                           zFract="0.28242709"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3414"
                           xFract="0.75135071"
                           y3="4.14956"
                           yFract="0.49165403"
                           z3="8.52812"
                           zFract="0.38380378"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28615"
                           xFract="0.7448045"
                           y3="2.14804"
                           yFract="0.25450711"
                           z3="6.3813"
                           zFract="0.28718722"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.1776"
                           xFract="0.4949763"
                           y3="6.32823"
                           yFract="0.74979028"
                           z3="8.44732"
                           zFract="0.38016742"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02395"
                           xFract="0.00283768"
                           y3="2.1386"
                           yFract="0.25338863"
                           z3="4.24684"
                           zFract="0.19112691"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11852"
                           xFract="0.25100948"
                           y3="0.0319"
                           yFract="0.00377962"
                           z3="8.5534"
                           zFract="0.38494149"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42369"
                           xFract="0.99806754"
                           y3="6.30975"
                           yFract="0.74760071"
                           z3="4.22239"
                           zFract="0.19002655"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19164"
                           xFract="0.49663981"
                           y3="0.07091"
                           yFract="0.00840166"
                           z3="6.38689"
                           zFract="0.28743879"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04265"
                           xFract="0.00505332"
                           y3="4.21251"
                           yFract="0.49911256"
                           z3="6.43916"
                           zFract="0.28979118"/>
                     <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="-0.01137"
                           xFract="-0.00134716"
                           y3="2.09641"
                           yFract="0.24838981"
                           z3="6.42249"
                           zFract="0.28904095"/>
                     <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="2.09098"
                           xFract="0.24774645"
                           y3="0.00621"
                           yFract="0.00073578"
                           z3="6.3170"
                           zFract="0.28429343"/>
                     <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="0.00059"
                           xFract="0.00006991"
                           y3="-0.00271"
                           yFract="-0.00032109"
                           z3="4.24201"
                           zFract="0.19090954"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.37886"
                           xFract="0.99275592"
                           y3="0.00004"
                           yFract="0.00000474"
                           z3="8.4983"
                           zFract="0.38246175"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.12555"
                           xFract="0.25184242"
                           y3="1.9232"
                           yFract="0.2278673"
                           z3="4.14897"
                           zFract="0.18672232"/>
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                           xFract="0.23964455"
                           y3="2.03879"
                           yFract="0.2415628"
                           z3="8.78421"
                           zFract="0.39532898"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49976066"
                           y3="2.15913"
                           yFract="0.25582109"
                           z3="6.22295"
                           zFract="0.28006076"/>
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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="0.75219076"
                           y3="-0.04016"
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                           zFract="0.28635284"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49956161"
                           y3="-0.00699"
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                           xFract="0.50794194"
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                           yFract="0.00417654"
                           z3="8.54116"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.32629"
                           xFract="0.74956043"
                           y3="2.05682"
                           yFract="0.24369905"
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                           zFract="0.18844239"/>
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                           x3="6.41593"
                           xFract="0.76018128"
                           y3="2.0856"
                           yFract="0.247109"
                           z3="8.53097"
                           zFract="0.38393204"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.0157"
                           xFract="0.00186019"
                           y3="6.36512"
                           yFract="0.75416114"
                           z3="6.45886"
                           zFract="0.29067777"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.14954"
                           xFract="0.25468483"
                           y3="4.24036"
                           yFract="0.50241232"
                           z3="6.2161"
                           zFract="0.27975248"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00236374"
                           y3="4.22978"
                           yFract="0.50115877"
                           z3="4.30315"
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                           xFract="0.00176066"
                           y3="4.22138"
                           yFract="0.50016351"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.38">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.39662"
                           yFract="0.75789336"
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                           y3="2.12836"
                           yFract="0.25217536"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           y3="4.21356"
                           yFract="0.49923697"
                           z3="6.37714"
                           zFract="0.2870"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.00457109"
                           y3="2.08875"
                           yFract="0.24748223"
                           z3="8.51985"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="6.34415"
                           yFract="0.75167654"
                           z3="8.50246"
                           zFract="0.38264896"/>
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                           xFract="0.00205806"
                           y3="0.02399"
                           yFract="0.00284242"
                           z3="6.38639"
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                           xFract="0.74857464"
                           y3="0.0227"
                           yFract="0.00268957"
                           z3="4.20104"
                           zFract="0.18906571"/>
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                           y3="6.33659"
                           yFract="0.75078081"
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11813"
                           xFract="0.25096327"
                           y3="6.31942"
                           yFract="0.74874645"
                           z3="6.36101"
                           zFract="0.28627408"/>
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                           xFract="0.2500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           yFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49449882"
                           y3="2.11977"
                           yFract="0.25115758"
                           z3="8.68961"
                           zFract="0.39107156"/>
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                           y3="4.15952"
                           yFract="0.49283412"
                           z3="8.69596"
                           zFract="0.39135734"/>
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                           y3="4.19922"
                           yFract="0.49753791"
                           z3="4.20906"
                           zFract="0.18942664"/>
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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="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25386611"
                           y3="2.16696"
                           yFract="0.25674882"
                           z3="6.4900"
                           zFract="0.29207921"/>
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                           x3="6.31426"
                           xFract="0.74813507"
                           y3="4.21793"
                           yFract="0.49975474"
                           z3="4.26565"
                           zFract="0.19197345"/>
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                           xFract="0.7523673"
                           y3="6.34504"
                           yFract="0.75178199"
                           z3="6.27716"
                           zFract="0.28250045"/>
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                           xFract="0.75138626"
                           y3="4.14981"
                           yFract="0.49168365"
                           z3="8.53018"
                           zFract="0.38389649"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
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                     <bond atomRefs2="a36 a47" order="S"/>
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                     <bond atomRefs2="a40 a58" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.34412"
                           xFract="0.75167299"
                           y3="6.3946"
                           yFract="0.75765403"
                           z3="10.0589"
                           zFract="0.45269577"/>
                     <atom elementType="Ni"
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                           x3="6.34683"
                           xFract="0.75199408"
                           y3="0.07118"
                           yFract="0.00843365"
                           z3="8.44742"
                           zFract="0.38017192"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20474"
                           xFract="0.49819194"
                           y3="2.12708"
                           yFract="0.2520237"
                           z3="4.19684"
                           zFract="0.18887669"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11466"
                           xFract="0.25055213"
                           y3="0.00411"
                           yFract="0.00048697"
                           z3="4.20324"
                           zFract="0.18916472"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20549"
                           xFract="0.49828081"
                           y3="4.21393"
                           yFract="0.49928081"
                           z3="6.37883"
                           zFract="0.28707606"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04032"
                           xFract="0.00477725"
                           y3="2.08924"
                           yFract="0.24754028"
                           z3="8.52125"
                           zFract="0.3834946"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09472"
                           xFract="0.01122275"
                           y3="6.34437"
                           yFract="0.75170261"
                           z3="8.50466"
                           zFract="0.38274797"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01704"
                           xFract="0.00201896"
                           y3="0.02409"
                           yFract="0.00285427"
                           z3="6.38755"
                           zFract="0.2874685"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31858"
                           xFract="0.74864692"
                           y3="0.02284"
                           yFract="0.00270616"
                           z3="4.20136"
                           zFract="0.18908011"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22911"
                           xFract="0.50107938"
                           y3="6.33741"
                           yFract="0.75087796"
                           z3="4.22044"
                           zFract="0.18993879"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11844"
                           xFract="0.2510"
                           y3="6.32005"
                           yFract="0.74882109"
                           z3="6.36294"
                           zFract="0.28636094"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17435"
                           xFract="0.49459123"
                           y3="2.12003"
                           yFract="0.25118839"
                           z3="8.69027"
                           zFract="0.39110126"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12979"
                           xFract="0.25234479"
                           y3="4.15902"
                           yFract="0.49277488"
                           z3="8.69641"
                           zFract="0.39137759"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13189"
                           xFract="0.2525936"
                           y3="4.19954"
                           yFract="0.49757583"
                           z3="4.20936"
                           zFract="0.18944014"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14298"
                           xFract="0.25390758"
                           y3="2.1665"
                           yFract="0.25669431"
                           z3="6.48957"
                           zFract="0.29205986"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31406"
                           xFract="0.74811137"
                           y3="4.2174"
                           yFract="0.49969194"
                           z3="4.26848"
                           zFract="0.19210081"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35044"
                           xFract="0.7524218"
                           y3="6.34569"
                           yFract="0.751859"
                           z3="6.2790"
                           zFract="0.28258326"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34204"
                           xFract="0.75142654"
                           y3="4.14984"
                           yFract="0.4916872"
                           z3="8.53271"
                           zFract="0.38401035"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28734"
                           xFract="0.7449455"
                           y3="2.15047"
                           yFract="0.25479502"
                           z3="6.38199"
                           zFract="0.28721827"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.17782"
                           xFract="0.49500237"
                           y3="6.32791"
                           yFract="0.74975237"
                           z3="8.45128"
                           zFract="0.38034563"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02318"
                           xFract="0.00274645"
                           y3="2.13741"
                           yFract="0.25324763"
                           z3="4.2462"
                           zFract="0.19109811"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1189"
                           xFract="0.2510545"
                           y3="0.03415"
                           yFract="0.00404621"
                           z3="8.55577"
                           zFract="0.38504815"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42312"
                           xFract="0.9980"
                           y3="6.31043"
                           yFract="0.74768128"
                           z3="4.22243"
                           zFract="0.19002835"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19158"
                           xFract="0.4966327"
                           y3="0.07006"
                           yFract="0.00830095"
                           z3="6.38897"
                           zFract="0.2875324"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04132"
                           xFract="0.00489573"
                           y3="4.21255"
                           yFract="0.4991173"
                           z3="6.44158"
                           zFract="0.28990009"/>
                     <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="-0.01448"
                           xFract="-0.00171564"
                           y3="2.09684"
                           yFract="0.24844076"
                           z3="6.42354"
                           zFract="0.28908821"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09196"
                           xFract="0.24786256"
                           y3="0.00441"
                           yFract="0.00052251"
                           z3="6.31825"
                           zFract="0.28434968"/>
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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="0.00238"
                           xFract="0.00028199"
                           y3="-0.00361"
                           yFract="-0.00042773"
                           z3="4.24376"
                           zFract="0.1909883"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.37739"
                           xFract="0.99258175"
                           y3="0.00115"
                           yFract="0.00013626"
                           z3="8.50097"
                           zFract="0.38258191"/>
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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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                           x3="2.12507"
                           xFract="0.25178555"
                           y3="1.91907"
                           yFract="0.22737796"
                           z3="4.14999"
                           zFract="0.18676823"/>
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                           xFract="0.23965166"
                           y3="2.03543"
                           yFract="0.24116469"
                           z3="8.77924"
                           zFract="0.39510531"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50003081"
                           y3="2.15963"
                           yFract="0.25588033"
                           z3="6.22334"
                           zFract="0.28007831"/>
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                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34281"
                           xFract="0.75151777"
                           y3="6.39126"
                           yFract="0.75725829"
                           z3="10.06226"
                           zFract="0.45284698"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34737"
                           xFract="0.75205806"
                           y3="0.0732"
                           yFract="0.00867299"
                           z3="8.44734"
                           zFract="0.38016832"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20596"
                           xFract="0.49833649"
                           y3="2.12502"
                           yFract="0.25177962"
                           z3="4.19741"
                           zFract="0.18890234"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11545"
                           xFract="0.25064573"
                           y3="0.00789"
                           yFract="0.00093483"
                           z3="4.20394"
                           zFract="0.18919622"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20589"
                           xFract="0.4983282"
                           y3="4.21435"
                           yFract="0.49933057"
                           z3="6.38103"
                           zFract="0.28717507"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04248"
                           xFract="0.00503318"
                           y3="2.08998"
                           yFract="0.24762796"
                           z3="8.52376"
                           zFract="0.38360756"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09481"
                           xFract="0.01123341"
                           y3="6.34486"
                           yFract="0.75176066"
                           z3="8.50735"
                           zFract="0.38286904"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01668"
                           xFract="0.0019763"
                           y3="0.02423"
                           yFract="0.00287085"
                           z3="6.3886"
                           zFract="0.28751575"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3193"
                           xFract="0.74873223"
                           y3="0.02297"
                           yFract="0.00272156"
                           z3="4.2016"
                           zFract="0.18909091"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22775"
                           xFract="0.50091825"
                           y3="6.33883"
                           yFract="0.75104621"
                           z3="4.22091"
                           zFract="0.18995995"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1192"
                           xFract="0.25109005"
                           y3="6.32154"
                           yFract="0.74899763"
                           z3="6.36548"
                           zFract="0.28647525"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17638"
                           xFract="0.49483175"
                           y3="2.12041"
                           yFract="0.25123341"
                           z3="8.69156"
                           zFract="0.39115932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12952"
                           xFract="0.2523128"
                           y3="4.15882"
                           yFract="0.49275118"
                           z3="8.69738"
                           zFract="0.39142124"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13167"
                           xFract="0.25256754"
                           y3="4.20043"
                           yFract="0.49768128"
                           z3="4.20963"
                           zFract="0.1894523"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1437"
                           xFract="0.25399289"
                           y3="2.16615"
                           yFract="0.25665284"
                           z3="6.48849"
                           zFract="0.29201125"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31386"
                           xFract="0.74808768"
                           y3="4.21607"
                           yFract="0.49953436"
                           z3="4.27264"
                           zFract="0.19228803"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35108"
                           xFract="0.75249763"
                           y3="6.34599"
                           yFract="0.75189455"
                           z3="6.28111"
                           zFract="0.28267822"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34245"
                           xFract="0.75147512"
                           y3="4.14943"
                           yFract="0.49163863"
                           z3="8.53617"
                           zFract="0.38416607"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28853"
                           xFract="0.74508649"
                           y3="2.15213"
                           yFract="0.25499171"
                           z3="6.38341"
                           zFract="0.28728218"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.17861"
                           xFract="0.49509597"
                           y3="6.32753"
                           yFract="0.74970735"
                           z3="8.45418"
                           zFract="0.38047615"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02212"
                           xFract="0.00262085"
                           y3="2.13639"
                           yFract="0.25312678"
                           z3="4.24592"
                           zFract="0.19108551"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11922"
                           xFract="0.25109242"
                           y3="0.03421"
                           yFract="0.00405332"
                           z3="8.55788"
                           zFract="0.38514311"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42382"
                           xFract="0.99808294"
                           y3="6.31088"
                           yFract="0.7477346"
                           z3="4.2225"
                           zFract="0.1900315"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19109"
                           xFract="0.49657464"
                           y3="0.06981"
                           yFract="0.00827133"
                           z3="6.39017"
                           zFract="0.28758641"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04042"
                           xFract="0.0047891"
                           y3="4.21293"
                           yFract="0.49916232"
                           z3="6.44382"
                           zFract="0.2900009"/>
                     <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="-0.01762"
                           xFract="-0.00208768"
                           y3="2.09755"
                           yFract="0.24852488"
                           z3="6.42485"
                           zFract="0.28914716"/>
                     <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="2.09314"
                           xFract="0.24800237"
                           y3="0.00244"
                           yFract="0.0002891"
                           z3="6.3193"
                           zFract="0.28439694"/>
                     <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="0.00379"
                           xFract="0.00044905"
                           y3="-0.00439"
                           yFract="-0.00052014"
                           z3="4.24502"
                           zFract="0.191045"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.37565"
                           xFract="0.99237559"
                           y3="0.0017"
                           yFract="0.00020142"
                           z3="8.50385"
                           zFract="0.38271152"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12487"
                           xFract="0.25176185"
                           y3="1.91641"
                           yFract="0.2270628"
                           z3="4.15137"
                           zFract="0.18683033"/>
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                           xFract="0.23960782"
                           y3="2.03258"
                           yFract="0.24082701"
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                           zFract="0.39494824"/>
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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="0.50025829"
                           y3="2.16002"
                           yFract="0.25592654"
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                           zFract="0.28013771"/>
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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="0.75233531"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25471209"
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                           yFract="0.5026564"
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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.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75135071"
                           y3="6.38777"
                           yFract="0.75684479"
                           z3="10.06818"
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                           xFract="0.75215047"
                           y3="0.07555"
                           yFract="0.00895142"
                           z3="8.44696"
                           zFract="0.38015122"/>
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                           x3="4.20731"
                           xFract="0.49849645"
                           y3="2.1229"
                           yFract="0.25152844"
                           z3="4.19812"
                           zFract="0.18893429"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11635"
                           xFract="0.25075237"
                           y3="0.0090"
                           yFract="0.00106635"
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                           zFract="0.18922682"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20593"
                           xFract="0.49833294"
                           y3="4.21473"
                           yFract="0.49937559"
                           z3="6.38311"
                           zFract="0.28726868"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04435"
                           xFract="0.00525474"
                           y3="2.09069"
                           yFract="0.24771209"
                           z3="8.52661"
                           zFract="0.38373582"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.09488"
                           xFract="0.01124171"
                           y3="6.34552"
                           yFract="0.75183886"
                           z3="8.50997"
                           zFract="0.38298695"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01644"
                           xFract="0.00194787"
                           y3="0.02439"
                           yFract="0.00288981"
                           z3="6.38945"
                           zFract="0.28755401"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31994"
                           xFract="0.74880806"
                           y3="0.02307"
                           yFract="0.00273341"
                           z3="4.20177"
                           zFract="0.18909856"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2258"
                           xFract="0.5006872"
                           y3="6.34031"
                           yFract="0.75122156"
                           z3="4.22153"
                           zFract="0.18998785"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12012"
                           xFract="0.25119905"
                           y3="6.32331"
                           yFract="0.74920735"
                           z3="6.36791"
                           zFract="0.28658461"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.17899"
                           xFract="0.495141"
                           y3="2.12077"
                           yFract="0.25127607"
                           z3="8.69308"
                           zFract="0.39122772"/>
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                           x3="2.12915"
                           xFract="0.25226896"
                           y3="4.15891"
                           yFract="0.49276185"
                           z3="8.69852"
                           zFract="0.39147255"/>
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                           x3="2.13147"
                           xFract="0.25254384"
                           y3="4.20161"
                           yFract="0.49782109"
                           z3="4.20978"
                           zFract="0.18945905"/>
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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="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="2.14454"
                           xFract="0.25409242"
                           y3="2.16602"
                           yFract="0.25663744"
                           z3="6.48717"
                           zFract="0.29195185"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31368"
                           xFract="0.74806635"
                           y3="4.21449"
                           yFract="0.49934716"
                           z3="4.27696"
                           zFract="0.19248245"/>
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                           x3="6.35175"
                           xFract="0.75257701"
                           y3="6.34611"
                           yFract="0.75190877"
                           z3="6.28307"
                           zFract="0.28276643"/>
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                           id="a32"
                           x3="6.34288"
                           xFract="0.75152607"
                           y3="4.1488"
                           yFract="0.49156398"
                           z3="8.53984"
                           zFract="0.38433123"/>
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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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                           xFract="0.74523697"
                           y3="2.15371"
                           yFract="0.25517891"
                           z3="6.38528"
                           zFract="0.28736634"/>
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                           xFract="0.49522038"
                           y3="6.32714"
                           yFract="0.74966114"
                           z3="8.45712"
                           zFract="0.38060846"/>
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                           x3="0.02087"
                           xFract="0.00247275"
                           y3="2.13546"
                           yFract="0.25301659"
                           z3="4.24577"
                           zFract="0.19107876"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25113626"
                           y3="0.03344"
                           yFract="0.00396209"
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                           zFract="0.38524617"/>
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                           xFract="0.99823341"
                           y3="6.31124"
                           yFract="0.74777725"
                           z3="4.22262"
                           zFract="0.1900369"/>
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                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
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                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.34041"
                           xFract="0.75123341"
                           y3="6.38531"
                           yFract="0.75655332"
                           z3="10.07234"
                           zFract="0.45330063"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34869"
                           xFract="0.75221445"
                           y3="0.07721"
                           yFract="0.0091481"
                           z3="8.4467"
                           zFract="0.38013951"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20825"
                           xFract="0.49860782"
                           y3="2.12141"
                           yFract="0.2513519"
                           z3="4.19862"
                           zFract="0.1889568"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11699"
                           xFract="0.2508282"
                           y3="0.00978"
                           yFract="0.00115877"
                           z3="4.20509"
                           zFract="0.18924797"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20595"
                           xFract="0.49833531"
                           y3="4.2150"
                           yFract="0.49940758"
                           z3="6.38457"
                           zFract="0.28733438"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04567"
                           xFract="0.00541114"
                           y3="2.09119"
                           yFract="0.24777133"
                           z3="8.52861"
                           zFract="0.38382583"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09493"
                           xFract="0.01124763"
                           y3="6.34598"
                           yFract="0.75189336"
                           z3="8.51182"
                           zFract="0.38307021"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01627"
                           xFract="0.00192773"
                           y3="0.0245"
                           yFract="0.00290284"
                           z3="6.39005"
                           zFract="0.28758101"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32039"
                           xFract="0.74886137"
                           y3="0.02314"
                           yFract="0.00274171"
                           z3="4.20189"
                           zFract="0.18910396"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22444"
                           xFract="0.50052607"
                           y3="6.34135"
                           yFract="0.75134479"
                           z3="4.22197"
                           zFract="0.19000765"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12076"
                           xFract="0.25127488"
                           y3="6.32455"
                           yFract="0.74935427"
                           z3="6.36962"
                           zFract="0.28666157"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18082"
                           xFract="0.49535782"
                           y3="2.12103"
                           yFract="0.25130687"
                           z3="8.69415"
                           zFract="0.39127588"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12889"
                           xFract="0.25223815"
                           y3="4.15896"
                           yFract="0.49276777"
                           z3="8.69932"
                           zFract="0.39150855"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13133"
                           xFract="0.25252725"
                           y3="4.20244"
                           yFract="0.49791943"
                           z3="4.20989"
                           zFract="0.189464"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14513"
                           xFract="0.25416232"
                           y3="2.16593"
                           yFract="0.25662678"
                           z3="6.48625"
                           zFract="0.29191044"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31355"
                           xFract="0.74805095"
                           y3="4.21337"
                           yFract="0.49921445"
                           z3="4.2800"
                           zFract="0.19261926"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35222"
                           xFract="0.7526327"
                           y3="6.3462"
                           yFract="0.75191943"
                           z3="6.28444"
                           zFract="0.28282808"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34318"
                           xFract="0.75156161"
                           y3="4.14836"
                           yFract="0.49151185"
                           z3="8.54242"
                           zFract="0.38444734"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29069"
                           xFract="0.74534242"
                           y3="2.15483"
                           yFract="0.25531161"
                           z3="6.3866"
                           zFract="0.28742574"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.18039"
                           xFract="0.49530687"
                           y3="6.32687"
                           yFract="0.74962915"
                           z3="8.45919"
                           zFract="0.38070162"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01998"
                           xFract="0.0023673"
                           y3="2.1348"
                           yFract="0.25293839"
                           z3="4.24566"
                           zFract="0.19107381"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11985"
                           xFract="0.25116706"
                           y3="0.0329"
                           yFract="0.0038981"
                           z3="8.56178"
                           zFract="0.38531863"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42599"
                           xFract="0.99834005"
                           y3="6.31149"
                           yFract="0.74780687"
                           z3="4.2227"
                           zFract="0.1900405"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19008"
                           xFract="0.49645498"
                           y3="0.06972"
                           yFract="0.00826066"
                           z3="6.39204"
                           zFract="0.28767057"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03917"
                           xFract="0.004641"
                           y3="4.21388"
                           yFract="0.49927488"
                           z3="6.4478"
                           zFract="0.29018002"/>
                     <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="-0.02348"
                           xFract="-0.00278199"
                           y3="2.09898"
                           yFract="0.24869431"
                           z3="6.42742"
                           zFract="0.28926283"/>
                     <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="2.0953"
                           xFract="0.24825829"
                           y3="-0.00109"
                           yFract="-0.00012915"
                           z3="6.32118"
                           zFract="0.28448155"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.00615"
                           xFract="0.00072867"
                           y3="-0.00562"
                           yFract="-0.00066588"
                           z3="4.2472"
                           zFract="0.19114311"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.99195616"
                           y3="0.00249"
                           yFract="0.00029502"
                           z3="8.50942"
                           zFract="0.3829622"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25173934"
                           y3="1.91362"
                           yFract="0.22673223"
                           z3="4.15417"
                           zFract="0.18695635"/>
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                           xFract="0.23952133"
                           y3="2.02758"
                           yFract="0.2402346"
                           z3="8.76997"
                           zFract="0.39468812"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50068128"
                           y3="2.16061"
                           yFract="0.25599645"
                           z3="6.22758"
                           zFract="0.28026913"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3510"
                           xFract="0.75248815"
                           y3="-0.03346"
                           yFract="-0.00396445"
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                           zFract="0.28677588"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.49893483"
                           y3="-0.00879"
                           yFract="-0.00104147"
                           z3="4.20094"
                           zFract="0.18906121"/>
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                           x3="4.29955"
                           xFract="0.50942536"
                           y3="0.04122"
                           yFract="0.00488389"
                           z3="8.54533"
                           zFract="0.38457831"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33686"
                           xFract="0.7508128"
                           y3="6.37627"
                           yFract="0.75548223"
                           z3="10.08001"
                           zFract="0.45364581"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.35092"
                           xFract="0.75247867"
                           y3="0.08215"
                           yFract="0.00973341"
                           z3="8.44646"
                           zFract="0.38012871"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21053"
                           xFract="0.49887796"
                           y3="2.11927"
                           yFract="0.25109834"
                           z3="4.20054"
                           zFract="0.1890432"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11776"
                           xFract="0.25091943"
                           y3="-0.00144"
                           yFract="-0.00017062"
                           z3="4.20599"
                           zFract="0.18928848"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20464"
                           xFract="0.49818009"
                           y3="4.21552"
                           yFract="0.49946919"
                           z3="6.38769"
                           zFract="0.2874748"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04711"
                           xFract="0.00558175"
                           y3="2.09158"
                           yFract="0.24781754"
                           z3="8.53463"
                           zFract="0.38409676"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09447"
                           xFract="0.01119313"
                           y3="6.34831"
                           yFract="0.75216943"
                           z3="8.51745"
                           zFract="0.38332358"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01696"
                           xFract="0.00200948"
                           y3="0.02536"
                           yFract="0.00300474"
                           z3="6.39257"
                           zFract="0.28769442"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32108"
                           xFract="0.74894313"
                           y3="0.02319"
                           yFract="0.00274763"
                           z3="4.20256"
                           zFract="0.18913411"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22132"
                           xFract="0.5001564"
                           y3="6.34252"
                           yFract="0.75148341"
                           z3="4.22348"
                           zFract="0.19007561"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12219"
                           xFract="0.25144431"
                           y3="6.32738"
                           yFract="0.74968957"
                           z3="6.37418"
                           zFract="0.28686679"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18684"
                           xFract="0.49607109"
                           y3="2.12076"
                           yFract="0.25127488"
                           z3="8.69783"
                           zFract="0.39144149"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12826"
                           xFract="0.25216351"
                           y3="4.15988"
                           yFract="0.49287678"
                           z3="8.7018"
                           zFract="0.39162016"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13125"
                           xFract="0.25251777"
                           y3="4.2047"
                           yFract="0.4981872"
                           z3="4.20924"
                           zFract="0.18943474"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14648"
                           xFract="0.25432227"
                           y3="2.16686"
                           yFract="0.25673697"
                           z3="6.48395"
                           zFract="0.29180693"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31294"
                           xFract="0.74797867"
                           y3="4.21141"
                           yFract="0.49898223"
                           z3="4.28789"
                           zFract="0.19297435"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35362"
                           xFract="0.75279858"
                           y3="6.34804"
                           yFract="0.75213744"
                           z3="6.28807"
                           zFract="0.28299145"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34443"
                           xFract="0.75170972"
                           y3="4.14704"
                           yFract="0.49135545"
                           z3="8.55154"
                           zFract="0.38485779"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29278"
                           xFract="0.74559005"
                           y3="2.15776"
                           yFract="0.25565877"
                           z3="6.39188"
                           zFract="0.28766337"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.18254"
                           xFract="0.49556161"
                           y3="6.32629"
                           yFract="0.74956043"
                           z3="8.46531"
                           zFract="0.38097705"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01832"
                           xFract="0.00217062"
                           y3="2.13426"
                           yFract="0.25287441"
                           z3="4.24615"
                           zFract="0.19109586"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12112"
                           xFract="0.25131754"
                           y3="0.03013"
                           yFract="0.00356991"
                           z3="8.56725"
                           zFract="0.38556481"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.4292"
                           xFract="0.99872038"
                           y3="6.31103"
                           yFract="0.74775237"
                           z3="4.22312"
                           zFract="0.19005941"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18963"
                           xFract="0.49640166"
                           y3="0.07045"
                           yFract="0.00834716"
                           z3="6.39479"
                           zFract="0.28779433"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03947"
                           xFract="0.00467654"
                           y3="4.21534"
                           yFract="0.49944787"
                           z3="6.45237"
                           zFract="0.29038569"/>
                     <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="-0.02995"
                           xFract="-0.00354858"
                           y3="2.10018"
                           yFract="0.24883649"
                           z3="6.43067"
                           zFract="0.28940909"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.09666"
                           xFract="0.24841943"
                           y3="-0.00372"
                           yFract="-0.00044076"
                           z3="6.32311"
                           zFract="0.28456841"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.00794"
                           xFract="0.00094076"
                           y3="-0.00676"
                           yFract="-0.00080095"
                           z3="4.24972"
                           zFract="0.19125653"/>
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                           xFract="0.99129147"
                           y3="0.00338"
                           yFract="0.00040047"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.48">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75074052"
                           y3="6.3747"
                           yFract="0.75529621"
                           z3="10.08135"
                           zFract="0.45370612"/>
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                           xFract="0.75252488"
                           y3="0.08301"
                           yFract="0.00983531"
                           z3="8.44642"
                           zFract="0.38012691"/>
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                           id="a3"
                           x3="4.21093"
                           xFract="0.49892536"
                           y3="2.1189"
                           yFract="0.2510545"
                           z3="4.20087"
                           zFract="0.18905806"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1179"
                           xFract="0.25093602"
                           y3="-0.0034"
                           yFract="-0.00040284"
                           z3="4.20614"
                           zFract="0.18929523"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.20441"
                           xFract="0.49815284"
                           y3="4.21561"
                           yFract="0.49947986"
                           z3="6.38823"
                           zFract="0.2874991"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04736"
                           xFract="0.00561137"
                           y3="2.09165"
                           yFract="0.24782583"
                           z3="8.53568"
                           zFract="0.38414401"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09439"
                           xFract="0.01118365"
                           y3="6.34871"
                           yFract="0.75221682"
                           z3="8.51843"
                           zFract="0.38336769"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01708"
                           xFract="0.0020237"
                           y3="0.0255"
                           yFract="0.00302133"
                           z3="6.39301"
                           zFract="0.28771422"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3212"
                           xFract="0.74895735"
                           y3="0.02319"
                           yFract="0.00274763"
                           z3="4.20267"
                           zFract="0.18913906"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22078"
                           xFract="0.50009242"
                           y3="6.34272"
                           yFract="0.75150711"
                           z3="4.22375"
                           zFract="0.19008776"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12244"
                           xFract="0.25147393"
                           y3="6.32787"
                           yFract="0.74974763"
                           z3="6.37497"
                           zFract="0.28690234"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.18789"
                           xFract="0.4961955"
                           y3="2.12072"
                           yFract="0.25127014"
                           z3="8.69847"
                           zFract="0.3914703"/>
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                           id="a25"
                           x3="2.12815"
                           xFract="0.25215047"
                           y3="4.16004"
                           yFract="0.49289573"
                           z3="8.70223"
                           zFract="0.39163951"/>
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                           id="a26"
                           x3="2.13124"
                           xFract="0.25251659"
                           y3="4.2051"
                           yFract="0.4982346"
                           z3="4.20913"
                           zFract="0.18942979"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14672"
                           xFract="0.25435071"
                           y3="2.16702"
                           yFract="0.25675592"
                           z3="6.48355"
                           zFract="0.29178893"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31283"
                           xFract="0.74796564"
                           y3="4.21106"
                           yFract="0.49894076"
                           z3="4.28927"
                           zFract="0.19303645"/>
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                           id="a31"
                           x3="6.35386"
                           xFract="0.75282701"
                           y3="6.34836"
                           yFract="0.75217536"
                           z3="6.2887"
                           zFract="0.2830198"/>
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                           id="a32"
                           x3="6.34465"
                           xFract="0.75173578"
                           y3="4.14681"
                           yFract="0.4913282"
                           z3="8.55313"
                           zFract="0.38492934"/>
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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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                           xFract="0.7456327"
                           y3="2.15827"
                           yFract="0.25571919"
                           z3="6.3928"
                           zFract="0.28770477"/>
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                           id="a35"
                           x3="4.18292"
                           xFract="0.49560664"
                           y3="6.32619"
                           yFract="0.74954858"
                           z3="8.46638"
                           zFract="0.3810252"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01803"
                           xFract="0.00213626"
                           y3="2.13416"
                           yFract="0.25286256"
                           z3="4.24623"
                           zFract="0.19109946"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12134"
                           xFract="0.2513436"
                           y3="0.02964"
                           yFract="0.00351185"
                           z3="8.5682"
                           zFract="0.38560756"/>
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                           x3="8.42976"
                           xFract="0.99878673"
                           y3="6.31095"
                           yFract="0.74774289"
                           z3="4.2232"
                           zFract="0.19006301"/>
                     <atom elementType="Zn"
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                           xFract="0.49639218"
                           y3="0.07058"
                           yFract="0.00836256"
                           z3="6.39527"
                           zFract="0.28781593"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03952"
                           xFract="0.00468246"
                           y3="4.2156"
                           yFract="0.49947867"
                           z3="6.45316"
                           zFract="0.29042124"/>
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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="-0.03107"
                           xFract="-0.00368128"
                           y3="2.10039"
                           yFract="0.24886137"
                           z3="6.43123"
                           zFract="0.28943429"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.0969"
                           xFract="0.24844787"
                           y3="-0.00418"
                           yFract="-0.00049526"
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                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
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                     <bond atomRefs2="a19 a49" order="S"/>
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                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33374"
                           xFract="0.75044313"
                           y3="6.3687"
                           yFract="0.75458531"
                           z3="10.09118"
                           zFract="0.45414851"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.35238"
                           xFract="0.75265166"
                           y3="0.08517"
                           yFract="0.01009123"
                           z3="8.44739"
                           zFract="0.38017057"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21072"
                           xFract="0.49890047"
                           y3="2.12044"
                           yFract="0.25123697"
                           z3="4.20198"
                           zFract="0.18910801"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11726"
                           xFract="0.25086019"
                           y3="-0.00735"
                           yFract="-0.00087085"
                           z3="4.20658"
                           zFract="0.18931503"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20312"
                           xFract="0.4980"
                           y3="4.21565"
                           yFract="0.4994846"
                           z3="6.38912"
                           zFract="0.28753915"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04659"
                           xFract="0.00552014"
                           y3="2.09075"
                           yFract="0.24771919"
                           z3="8.53836"
                           zFract="0.38426463"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09381"
                           xFract="0.01111493"
                           y3="6.3505"
                           yFract="0.75242891"
                           z3="8.52186"
                           zFract="0.38352205"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01867"
                           xFract="0.00221209"
                           y3="0.02691"
                           yFract="0.00318839"
                           z3="6.39555"
                           zFract="0.28782853"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32104"
                           xFract="0.74893839"
                           y3="0.02293"
                           yFract="0.00271682"
                           z3="4.20369"
                           zFract="0.18918497"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22228"
                           xFract="0.50027014"
                           y3="6.34104"
                           yFract="0.75130806"
                           z3="4.22473"
                           zFract="0.19013186"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12237"
                           xFract="0.25146564"
                           y3="6.32789"
                           yFract="0.74975"
                           z3="6.3779"
                           zFract="0.2870342"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19061"
                           xFract="0.49651777"
                           y3="2.11934"
                           yFract="0.25110664"
                           z3="8.70095"
                           zFract="0.39158191"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12827"
                           xFract="0.25216469"
                           y3="4.16101"
                           yFract="0.49301066"
                           z3="8.70376"
                           zFract="0.39170837"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13145"
                           xFract="0.25254147"
                           y3="4.20502"
                           yFract="0.49822512"
                           z3="4.20786"
                           zFract="0.18937264"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14671"
                           xFract="0.25434953"
                           y3="2.16827"
                           yFract="0.25690403"
                           z3="6.48318"
                           zFract="0.29177228"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31218"
                           xFract="0.74788863"
                           y3="4.21226"
                           yFract="0.49908294"
                           z3="4.29199"
                           zFract="0.19315887"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3545"
                           xFract="0.75290284"
                           y3="6.35126"
                           yFract="0.75251896"
                           z3="6.29059"
                           zFract="0.28310486"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34572"
                           xFract="0.75186256"
                           y3="4.14716"
                           yFract="0.49136967"
                           z3="8.56014"
                           zFract="0.38524482"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29353"
                           xFract="0.74567891"
                           y3="2.15976"
                           yFract="0.25589573"
                           z3="6.3965"
                           zFract="0.28787129"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.18402"
                           xFract="0.49573697"
                           y3="6.32606"
                           yFract="0.74953318"
                           z3="8.46966"
                           zFract="0.38117282"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01952"
                           xFract="0.0023128"
                           y3="2.13516"
                           yFract="0.25298104"
                           z3="4.24748"
                           zFract="0.19115572"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12271"
                           xFract="0.25150592"
                           y3="0.02931"
                           yFract="0.00347275"
                           z3="8.57192"
                           zFract="0.38577498"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42992"
                           xFract="0.99880569"
                           y3="6.30918"
                           yFract="0.74753318"
                           z3="4.22355"
                           zFract="0.19007876"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19015"
                           xFract="0.49646327"
                           y3="0.07192"
                           yFract="0.00852133"
                           z3="6.39745"
                           zFract="0.28791404"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04148"
                           xFract="0.00491469"
                           y3="4.21643"
                           yFract="0.49957701"
                           z3="6.45552"
                           zFract="0.29052745"/>
                     <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="-0.03366"
                           xFract="-0.00398815"
                           y3="2.10035"
                           yFract="0.24885664"
                           z3="6.43313"
                           zFract="0.2895198"/>
                     <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="2.09612"
                           xFract="0.24835545"
                           y3="-0.00384"
                           yFract="-0.00045498"
                           z3="6.32381"
                           zFract="0.28459991"/>
                     <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="0.00795"
                           xFract="0.00094194"
                           y3="-0.00808"
                           yFract="-0.00095735"
                           z3="4.25141"
                           zFract="0.19133258"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.36082"
                           xFract="0.99061848"
                           y3="0.00401"
                           yFract="0.00047512"
                           z3="8.52151"
                           zFract="0.3835063"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12479"
                           xFract="0.25175237"
                           y3="1.91873"
                           yFract="0.22733768"
                           z3="4.16096"
                           zFract="0.18726193"/>
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                           xFract="0.23969787"
                           y3="2.0152"
                           yFract="0.23876777"
                           z3="8.75879"
                           zFract="0.39418497"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50187559"
                           y3="2.16055"
                           yFract="0.25598934"
                           z3="6.23332"
                           zFract="0.28052745"/>
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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="0.75256043"
                           y3="-0.0296"
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                           z3="6.3761"
                           zFract="0.2869532"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49893009"
                           y3="-0.00868"
                           yFract="-0.00102844"
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                           zFract="0.18912826"/>
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                           xFract="0.51111256"
                           y3="0.04712"
                           yFract="0.00558294"
                           z3="8.55089"
                           zFract="0.38482853"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33377"
                           xFract="0.75044668"
                           y3="2.05889"
                           yFract="0.24394431"
                           z3="4.17805"
                           zFract="0.18803105"/>
                     <atom elementType="O"
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                           x3="6.42061"
                           xFract="0.76073578"
                           y3="2.10638"
                           yFract="0.24957109"
                           z3="8.56533"
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                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01412"
                           xFract="0.00167299"
                           y3="6.36996"
                           yFract="0.7547346"
                           z3="6.48868"
                           zFract="0.2920198"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.14971"
                           xFract="0.25470498"
                           y3="4.24809"
                           yFract="0.5033282"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.51">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.36604"
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                           y3="2.12135"
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                           xFract="0.2500"
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                           y3="0.02752"
                           yFract="0.00326066"
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                           z3="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
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                           y3="6.32766"
                           yFract="0.74972275"
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                           y3="4.2200"
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                           z3="8.70187"
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                           yFract="0.4981872"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.25433294"
                           y3="2.16877"
                           yFract="0.25696327"
                           z3="6.48335"
                           zFract="0.29177993"/>
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                           xFract="0.74786137"
                           y3="4.21308"
                           yFract="0.49918009"
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                           y3="6.35244"
                           yFract="0.75265877"
                           z3="6.29128"
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                           y3="4.14755"
                           yFract="0.49141588"
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                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
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                     <bond atomRefs2="a40 a57" 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>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.32872"
                           xFract="0.74984834"
                           y3="6.35572"
                           yFract="0.75304739"
                           z3="10.09529"
                           zFract="0.45433348"/>
                     <atom elementType="Ni"
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                           x3="6.3536"
                           xFract="0.75279621"
                           y3="0.08847"
                           yFract="0.01048223"
                           z3="8.44981"
                           zFract="0.38027948"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20933"
                           xFract="0.49873578"
                           y3="2.12488"
                           yFract="0.25176303"
                           z3="4.20375"
                           zFract="0.18918767"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11531"
                           xFract="0.25062915"
                           y3="-0.00651"
                           yFract="-0.00077133"
                           z3="4.20754"
                           zFract="0.18935824"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20121"
                           xFract="0.4977737"
                           y3="4.21567"
                           yFract="0.49948697"
                           z3="6.39056"
                           zFract="0.28760396"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04475"
                           xFract="0.00530213"
                           y3="2.08868"
                           yFract="0.24747393"
                           z3="8.54209"
                           zFract="0.38443249"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09325"
                           xFract="0.01104858"
                           y3="6.35365"
                           yFract="0.75280213"
                           z3="8.52743"
                           zFract="0.38377273"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02198"
                           xFract="0.00260427"
                           y3="0.02992"
                           yFract="0.00354502"
                           z3="6.40051"
                           zFract="0.28805176"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32034"
                           xFract="0.74885545"
                           y3="0.02237"
                           yFract="0.00265047"
                           z3="4.20599"
                           zFract="0.18928848"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22781"
                           xFract="0.50092536"
                           y3="6.33649"
                           yFract="0.75076896"
                           z3="4.22672"
                           zFract="0.19022142"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12148"
                           xFract="0.25136019"
                           y3="6.32675"
                           yFract="0.74961493"
                           z3="6.38292"
                           zFract="0.28726013"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19398"
                           xFract="0.49691706"
                           y3="2.11601"
                           yFract="0.25071209"
                           z3="8.70543"
                           zFract="0.39178353"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12886"
                           xFract="0.2522346"
                           y3="4.16282"
                           yFract="0.49322512"
                           z3="8.7064"
                           zFract="0.39182718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13177"
                           xFract="0.25257938"
                           y3="4.20349"
                           yFract="0.49804384"
                           z3="4.20516"
                           zFract="0.18925113"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14605"
                           xFract="0.25427133"
                           y3="2.1707"
                           yFract="0.25719194"
                           z3="6.48402"
                           zFract="0.29181008"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31102"
                           xFract="0.74775118"
                           y3="4.21629"
                           yFract="0.49956043"
                           z3="4.29472"
                           zFract="0.19328173"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35532"
                           xFract="0.7530"
                           y3="6.35704"
                           yFract="0.75320379"
                           z3="6.29397"
                           zFract="0.28325698"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34771"
                           xFract="0.75209834"
                           y3="4.14908"
                           yFract="0.49159716"
                           z3="8.57332"
                           zFract="0.38583798"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29357"
                           xFract="0.74568365"
                           y3="2.16234"
                           yFract="0.25620142"
                           z3="6.4029"
                           zFract="0.28815932"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.18563"
                           xFract="0.49592773"
                           y3="6.32582"
                           yFract="0.74950474"
                           z3="8.47438"
                           zFract="0.38138524"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02406"
                           xFract="0.00285071"
                           y3="2.1378"
                           yFract="0.25329384"
                           z3="4.25054"
                           zFract="0.19129343"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12573"
                           xFract="0.25186374"
                           y3="0.03054"
                           yFract="0.00361848"
                           z3="8.57852"
                           zFract="0.38607201"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42814"
                           xFract="0.99859479"
                           y3="6.30531"
                           yFract="0.74707464"
                           z3="4.2244"
                           zFract="0.19011701"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19147"
                           xFract="0.49661967"
                           y3="0.07482"
                           yFract="0.00886493"
                           z3="6.40118"
                           zFract="0.28808191"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0458"
                           xFract="0.00542654"
                           y3="4.2177"
                           yFract="0.49972749"
                           z3="6.45971"
                           zFract="0.29071602"/>
                     <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="-0.03662"
                           xFract="-0.00433886"
                           y3="2.0996"
                           yFract="0.24876777"
                           z3="6.43631"
                           zFract="0.28966292"/>
                     <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="2.09367"
                           xFract="0.24806517"
                           y3="-0.00111"
                           yFract="-0.00013152"
                           z3="6.32338"
                           zFract="0.28458056"/>
                     <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="0.00599"
                           xFract="0.00070972"
                           y3="-0.01045"
                           yFract="-0.00123815"
                           z3="4.25299"
                           zFract="0.19140369"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.35177"
                           xFract="0.98954621"
                           y3="0.00455"
                           yFract="0.0005391"
                           z3="8.52735"
                           zFract="0.38376913"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.12492"
                           xFract="0.25176777"
                           y3="1.91982"
                           yFract="0.22746682"
                           z3="4.16439"
                           zFract="0.18741629"/>
                     <atom elementType="O"
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                           x3="2.02588"
                           xFract="0.24003318"
                           y3="2.00564"
                           yFract="0.23763507"
                           z3="8.75324"
                           zFract="0.39393519"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32525"
                           xFract="0.7494372"
                           y3="6.34687"
                           yFract="0.75199882"
                           z3="10.10464"
                           zFract="0.45475428"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.35351"
                           xFract="0.75278555"
                           y3="0.09105"
                           yFract="0.01078791"
                           z3="8.45106"
                           zFract="0.38033573"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20897"
                           xFract="0.49869313"
                           y3="2.12729"
                           yFract="0.25204858"
                           z3="4.20467"
                           zFract="0.18922907"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11446"
                           xFract="0.25052844"
                           y3="-0.00119"
                           yFract="-0.000141"
                           z3="4.2092"
                           zFract="0.18943294"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20143"
                           xFract="0.49779976"
                           y3="4.21592"
                           yFract="0.49951659"
                           z3="6.39296"
                           zFract="0.28771197"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04488"
                           xFract="0.00531754"
                           y3="2.08778"
                           yFract="0.2473673"
                           z3="8.5441"
                           zFract="0.38452295"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09444"
                           xFract="0.01118957"
                           y3="6.35533"
                           yFract="0.75300118"
                           z3="8.53029"
                           zFract="0.38390144"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0232"
                           xFract="0.00274882"
                           y3="0.03155"
                           yFract="0.00373815"
                           z3="6.40323"
                           zFract="0.28817417"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31993"
                           xFract="0.74880687"
                           y3="0.02237"
                           yFract="0.00265047"
                           z3="4.20766"
                           zFract="0.18936364"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2312"
                           xFract="0.50132701"
                           y3="6.33443"
                           yFract="0.75052488"
                           z3="4.22864"
                           zFract="0.19030783"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1209"
                           xFract="0.25129147"
                           y3="6.32661"
                           yFract="0.74959834"
                           z3="6.38551"
                           zFract="0.28737669"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19497"
                           xFract="0.49703436"
                           y3="2.11397"
                           yFract="0.25047038"
                           z3="8.70845"
                           zFract="0.39191944"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12925"
                           xFract="0.25228081"
                           y3="4.16389"
                           yFract="0.4933519"
                           z3="8.70837"
                           zFract="0.39191584"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13144"
                           xFract="0.25254028"
                           y3="4.20235"
                           yFract="0.49790877"
                           z3="4.20402"
                           zFract="0.18919982"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14566"
                           xFract="0.25422512"
                           y3="2.17204"
                           yFract="0.25735071"
                           z3="6.48627"
                           zFract="0.29191134"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31058"
                           xFract="0.74769905"
                           y3="4.21896"
                           yFract="0.49987678"
                           z3="4.29577"
                           zFract="0.19332898"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3556"
                           xFract="0.75303318"
                           y3="6.35941"
                           yFract="0.7534846"
                           z3="6.2972"
                           zFract="0.28340234"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34885"
                           xFract="0.75223341"
                           y3="4.1513"
                           yFract="0.49186019"
                           z3="8.58236"
                           zFract="0.38624482"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29385"
                           xFract="0.74571682"
                           y3="2.16451"
                           yFract="0.25645853"
                           z3="6.40656"
                           zFract="0.28832403"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.18687"
                           xFract="0.49607464"
                           y3="6.3253"
                           yFract="0.74944313"
                           z3="8.47653"
                           zFract="0.381482"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02669"
                           xFract="0.00316232"
                           y3="2.13975"
                           yFract="0.25352488"
                           z3="4.25293"
                           zFract="0.19140099"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12825"
                           xFract="0.25216232"
                           y3="0.03217"
                           yFract="0.00381161"
                           z3="8.58275"
                           zFract="0.38626238"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42631"
                           xFract="0.99837796"
                           y3="6.30356"
                           yFract="0.7468673"
                           z3="4.22537"
                           zFract="0.19016067"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19158"
                           xFract="0.4966327"
                           y3="0.07664"
                           yFract="0.00908057"
                           z3="6.40282"
                           zFract="0.28815572"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04766"
                           xFract="0.00564692"
                           y3="4.21842"
                           yFract="0.4998128"
                           z3="6.46315"
                           zFract="0.29087084"/>
                     <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="-0.03787"
                           xFract="-0.00448697"
                           y3="2.09933"
                           yFract="0.24873578"
                           z3="6.43847"
                           zFract="0.28976013"/>
                     <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="2.09268"
                           xFract="0.24794787"
                           y3="0.00208"
                           yFract="0.00024645"
                           z3="6.32233"
                           zFract="0.2845333"/>
                     <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="0.00398"
                           xFract="0.00047156"
                           y3="-0.0116"
                           yFract="-0.00137441"
                           z3="4.25315"
                           zFract="0.19141089"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.34522"
                           xFract="0.98877014"
                           y3="0.00429"
                           yFract="0.00050829"
                           z3="8.53044"
                           zFract="0.38390819"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25176066"
                           y3="1.91965"
                           yFract="0.22744668"
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                           xFract="0.24019431"
                           y3="1.99928"
                           yFract="0.23688152"
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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="0.50308175"
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                           yFract="0.25595261"
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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.56">
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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="0.74920616"
                           y3="6.34131"
                           yFract="0.75134005"
                           z3="10.10669"
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                           xFract="0.75274171"
                           y3="0.09273"
                           yFract="0.01098697"
                           z3="8.45118"
                           zFract="0.38034113"/>
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                           x3="4.20931"
                           xFract="0.49873341"
                           y3="2.12793"
                           yFract="0.25212441"
                           z3="4.20502"
                           zFract="0.18924482"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.11435"
                           xFract="0.2505154"
                           y3="0.0014"
                           yFract="0.00016588"
                           z3="4.21039"
                           zFract="0.1894865"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
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                           xFract="0.49788981"
                           y3="4.21614"
                           yFract="0.49954265"
                           z3="6.39505"
                           zFract="0.28780603"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04584"
                           xFract="0.00543128"
                           y3="2.0877"
                           yFract="0.24735782"
                           z3="8.54512"
                           zFract="0.38456886"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09592"
                           xFract="0.01136493"
                           y3="6.35593"
                           yFract="0.75307227"
                           z3="8.53122"
                           zFract="0.38394329"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0231"
                           xFract="0.00273697"
                           y3="0.03201"
                           yFract="0.00379265"
                           z3="6.40417"
                           zFract="0.28821647"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31983"
                           xFract="0.74879502"
                           y3="0.02263"
                           yFract="0.00268128"
                           z3="4.20846"
                           zFract="0.18939964"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23211"
                           xFract="0.50143483"
                           y3="6.33428"
                           yFract="0.75050711"
                           z3="4.22993"
                           zFract="0.19036589"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12077"
                           xFract="0.25127607"
                           y3="6.32712"
                           yFract="0.74965877"
                           z3="6.38623"
                           zFract="0.28740909"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.19499"
                           xFract="0.49703673"
                           y3="2.11325"
                           yFract="0.25038507"
                           z3="8.71004"
                           zFract="0.391991"/>
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                           id="a25"
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                           xFract="0.25229147"
                           y3="4.16434"
                           yFract="0.49340521"
                           z3="8.70953"
                           zFract="0.39196805"/>
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                           id="a26"
                           x3="2.13097"
                           xFract="0.2524846"
                           y3="4.20205"
                           yFract="0.49787322"
                           z3="4.20392"
                           zFract="0.18919532"/>
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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="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14567"
                           xFract="0.2542263"
                           y3="2.17262"
                           yFract="0.25741943"
                           z3="6.48824"
                           zFract="0.2920"/>
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                           id="a30"
                           x3="6.3105"
                           xFract="0.74768957"
                           y3="4.21993"
                           yFract="0.49999171"
                           z3="4.29618"
                           zFract="0.19334743"/>
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                           x3="6.35567"
                           xFract="0.75304147"
                           y3="6.35961"
                           yFract="0.75350829"
                           z3="6.2995"
                           zFract="0.28350585"/>
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                           x3="6.34936"
                           xFract="0.75229384"
                           y3="4.15229"
                           yFract="0.49197749"
                           z3="8.58701"
                           zFract="0.3864541"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74576303"
                           y3="2.16591"
                           yFract="0.25662441"
                           z3="6.40815"
                           zFract="0.28839559"/>
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                           xFract="0.49615758"
                           y3="6.32477"
                           yFract="0.74938033"
                           z3="8.47717"
                           zFract="0.3815108"/>
                     <atom elementType="Zn"
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                           xFract="0.00323815"
                           y3="2.14071"
                           yFract="0.25363863"
                           z3="4.2542"
                           zFract="0.19145815"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25234834"
                           y3="0.03292"
                           yFract="0.00390047"
                           z3="8.58485"
                           zFract="0.38635689"/>
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                           xFract="0.99828555"
                           y3="6.30339"
                           yFract="0.74684716"
                           z3="4.22607"
                           zFract="0.19019217"/>
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                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.31868"
                           xFract="0.74865877"
                           y3="6.32818"
                           yFract="0.74978436"
                           z3="10.11153"
                           zFract="0.45506436"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.35227"
                           xFract="0.75263863"
                           y3="0.09672"
                           yFract="0.01145972"
                           z3="8.45148"
                           zFract="0.38035464"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21012"
                           xFract="0.49882938"
                           y3="2.12944"
                           yFract="0.25230332"
                           z3="4.20585"
                           zFract="0.18928218"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11409"
                           xFract="0.2504846"
                           y3="0.00754"
                           yFract="0.00089336"
                           z3="4.21321"
                           zFract="0.18961341"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20398"
                           xFract="0.4981019"
                           y3="4.21666"
                           yFract="0.49960427"
                           z3="6.39999"
                           zFract="0.28802835"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04811"
                           xFract="0.00570024"
                           y3="2.08752"
                           yFract="0.24733649"
                           z3="8.54754"
                           zFract="0.38467777"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0994"
                           xFract="0.01177725"
                           y3="6.35736"
                           yFract="0.75324171"
                           z3="8.53342"
                           zFract="0.3840423"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02286"
                           xFract="0.00270853"
                           y3="0.0331"
                           yFract="0.0039218"
                           z3="6.40639"
                           zFract="0.28831638"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3196"
                           xFract="0.74876777"
                           y3="0.02323"
                           yFract="0.00275237"
                           z3="4.21037"
                           zFract="0.1894856"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23426"
                           xFract="0.50168957"
                           y3="6.33392"
                           yFract="0.75046445"
                           z3="4.23296"
                           zFract="0.19050225"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12045"
                           xFract="0.25123815"
                           y3="6.32831"
                           yFract="0.74979976"
                           z3="6.38795"
                           zFract="0.2874865"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19504"
                           xFract="0.49704265"
                           y3="2.11154"
                           yFract="0.25018246"
                           z3="8.71378"
                           zFract="0.39215932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12957"
                           xFract="0.25231872"
                           y3="4.16541"
                           yFract="0.49353199"
                           z3="8.71228"
                           zFract="0.39209181"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12986"
                           xFract="0.25235308"
                           y3="4.20132"
                           yFract="0.49778673"
                           z3="4.20369"
                           zFract="0.18918497"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14568"
                           xFract="0.25422749"
                           y3="2.17401"
                           yFract="0.25758412"
                           z3="6.4929"
                           zFract="0.29220972"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31029"
                           xFract="0.74766469"
                           y3="4.22221"
                           yFract="0.50026185"
                           z3="4.29714"
                           zFract="0.19339064"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35583"
                           xFract="0.75306043"
                           y3="6.36009"
                           yFract="0.75356517"
                           z3="6.30493"
                           zFract="0.28375023"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35057"
                           xFract="0.7524372"
                           y3="4.1546"
                           yFract="0.49225118"
                           z3="8.59799"
                           zFract="0.38694824"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29515"
                           xFract="0.74587085"
                           y3="2.16922"
                           yFract="0.25701659"
                           z3="6.41191"
                           zFract="0.28856481"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.18925"
                           xFract="0.49635664"
                           y3="6.3235"
                           yFract="0.74922986"
                           z3="8.47869"
                           zFract="0.38157921"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02883"
                           xFract="0.00341588"
                           y3="2.14297"
                           yFract="0.2539064"
                           z3="4.2572"
                           zFract="0.19159316"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13353"
                           xFract="0.25278791"
                           y3="0.03469"
                           yFract="0.00411019"
                           z3="8.5898"
                           zFract="0.38657966"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42369"
                           xFract="0.99806754"
                           y3="6.30299"
                           yFract="0.74679976"
                           z3="4.22771"
                           zFract="0.19026598"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19033"
                           xFract="0.4964846"
                           y3="0.07926"
                           yFract="0.009391"
                           z3="6.40385"
                           zFract="0.28820207"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04836"
                           xFract="0.00572986"
                           y3="4.21962"
                           yFract="0.49995498"
                           z3="6.47039"
                           zFract="0.29119667"/>
                     <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="-0.0395"
                           xFract="-0.00468009"
                           y3="2.09968"
                           yFract="0.24877725"
                           z3="6.44223"
                           zFract="0.28992934"/>
                     <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="2.0927"
                           xFract="0.24795024"
                           y3="0.00958"
                           yFract="0.00113507"
                           z3="6.31962"
                           zFract="0.28441134"/>
                     <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="-0.00000355"
                           y3="-0.01184"
                           yFract="-0.00140284"
                           z3="4.25216"
                           zFract="0.19136634"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.33317"
                           xFract="0.98734242"
                           y3="0.00272"
                           yFract="0.00032227"
                           z3="8.53436"
                           zFract="0.38408461"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25171209"
                           y3="1.92101"
                           yFract="0.22760782"
                           z3="4.1662"
                           zFract="0.18749775"/>
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                           xFract="0.24031043"
                           y3="1.98894"
                           yFract="0.2356564"
                           z3="8.74711"
                           zFract="0.39365932"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50345261"
                           y3="2.16176"
                           yFract="0.2561327"
                           z3="6.2364"
                           zFract="0.28066607"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75251777"
                           y3="-0.03038"
                           yFract="-0.00359953"
                           z3="6.36927"
                           zFract="0.28664581"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49978673"
                           y3="-0.00856"
                           yFract="-0.00101422"
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                           zFract="0.18939019"/>
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                           xFract="0.51472275"
                           y3="0.05478"
                           yFract="0.00649052"
                           z3="8.56254"
                           zFract="0.38535284"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.32855"
                           xFract="0.7498282"
                           y3="2.06243"
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                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.32133"
                           xFract="0.74897275"
                           y3="6.3357"
                           yFract="0.75067536"
                           z3="10.10876"
                           zFract="0.45493969"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.35277"
                           xFract="0.75269787"
                           y3="0.09444"
                           yFract="0.01118957"
                           z3="8.45131"
                           zFract="0.38034698"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20966"
                           xFract="0.49877488"
                           y3="2.12858"
                           yFract="0.25220142"
                           z3="4.20538"
                           zFract="0.18926103"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11424"
                           xFract="0.25050237"
                           y3="0.00402"
                           yFract="0.0004763"
                           z3="4.21159"
                           zFract="0.1895405"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20296"
                           xFract="0.49798104"
                           y3="4.21636"
                           yFract="0.49956872"
                           z3="6.39716"
                           zFract="0.28790099"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04681"
                           xFract="0.00554621"
                           y3="2.08763"
                           yFract="0.24734953"
                           z3="8.54615"
                           zFract="0.38461521"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.09741"
                           xFract="0.01154147"
                           y3="6.35654"
                           yFract="0.75314455"
                           z3="8.53216"
                           zFract="0.3839856"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0230"
                           xFract="0.00272512"
                           y3="0.03248"
                           yFract="0.00384834"
                           z3="6.40512"
                           zFract="0.28825923"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31973"
                           xFract="0.74878318"
                           y3="0.02289"
                           yFract="0.00271209"
                           z3="4.20928"
                           zFract="0.18943654"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23303"
                           xFract="0.50154384"
                           y3="6.33413"
                           yFract="0.75048934"
                           z3="4.23122"
                           zFract="0.19042394"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12063"
                           xFract="0.25125948"
                           y3="6.32763"
                           yFract="0.74971919"
                           z3="6.38696"
                           zFract="0.28744194"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19501"
                           xFract="0.4970391"
                           y3="2.11252"
                           yFract="0.25029858"
                           z3="8.71164"
                           zFract="0.39206301"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12944"
                           xFract="0.25230332"
                           y3="4.1648"
                           yFract="0.49345972"
                           z3="8.7107"
                           zFract="0.3920207"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13049"
                           xFract="0.25242773"
                           y3="4.20174"
                           yFract="0.49783649"
                           z3="4.20382"
                           zFract="0.18919082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14567"
                           xFract="0.2542263"
                           y3="2.17321"
                           yFract="0.25748934"
                           z3="6.49023"
                           zFract="0.29208956"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31041"
                           xFract="0.74767891"
                           y3="4.2209"
                           yFract="0.50010664"
                           z3="4.29659"
                           zFract="0.19336589"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35573"
                           xFract="0.75304858"
                           y3="6.35982"
                           yFract="0.75353318"
                           z3="6.30182"
                           zFract="0.28361026"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.34988"
                           xFract="0.75235545"
                           y3="4.15328"
                           yFract="0.49209479"
                           z3="8.5917"
                           zFract="0.38666517"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29463"
                           xFract="0.74580924"
                           y3="2.16732"
                           yFract="0.25679147"
                           z3="6.40976"
                           zFract="0.28846805"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.18829"
                           xFract="0.49624289"
                           y3="6.32423"
                           yFract="0.74931635"
                           z3="8.47782"
                           zFract="0.38154005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02797"
                           xFract="0.00331398"
                           y3="2.14168"
                           yFract="0.25375355"
                           z3="4.25548"
                           zFract="0.19151575"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13141"
                           xFract="0.25253673"
                           y3="0.03367"
                           yFract="0.00398934"
                           z3="8.58696"
                           zFract="0.38645185"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42474"
                           xFract="0.99819194"
                           y3="6.30322"
                           yFract="0.74682701"
                           z3="4.22677"
                           zFract="0.19022367"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19083"
                           xFract="0.49654384"
                           y3="0.0782"
                           yFract="0.0092654"
                           z3="6.40343"
                           zFract="0.28818317"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04808"
                           xFract="0.00569668"
                           y3="4.21914"
                           yFract="0.4998981"
                           z3="6.46747"
                           zFract="0.29106526"/>
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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="-0.03885"
                           xFract="-0.00460308"
                           y3="2.09954"
                           yFract="0.24876066"
                           z3="6.44072"
                           zFract="0.28986139"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.24794905"
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                           yFract="0.00077725"
                           z3="6.32071"
                           zFract="0.2844604"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0001872"
                           y3="-0.01175"
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                           zFract="0.19138434"/>
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                           xFract="0.98791706"
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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.61">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.74888626"
                           y3="6.33309"
                           yFract="0.75036611"
                           z3="10.11001"
                           zFract="0.45499595"/>
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                           xFract="0.75266706"
                           y3="0.0955"
                           yFract="0.01131517"
                           z3="8.45057"
                           zFract="0.38031368"/>
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                           x3="4.21036"
                           xFract="0.49885782"
                           y3="2.12807"
                           yFract="0.252141"
                           z3="4.20542"
                           zFract="0.18926283"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11456"
                           xFract="0.25054028"
                           y3="0.00261"
                           yFract="0.00030924"
                           z3="4.21194"
                           zFract="0.18955626"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.20345"
                           xFract="0.4980391"
                           y3="4.21639"
                           yFract="0.49957227"
                           z3="6.39869"
                           zFract="0.28796985"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.04796"
                           xFract="0.00568246"
                           y3="2.08797"
                           yFract="0.24738981"
                           z3="8.54665"
                           zFract="0.38463771"/>
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                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0987"
                           xFract="0.01169431"
                           y3="6.35654"
                           yFract="0.75314455"
                           z3="8.53197"
                           zFract="0.38397705"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.02201"
                           xFract="0.00260782"
                           y3="0.03212"
                           yFract="0.00380569"
                           z3="6.40481"
                           zFract="0.28824527"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3199"
                           xFract="0.74880332"
                           y3="0.02326"
                           yFract="0.00275592"
                           z3="4.20935"
                           zFract="0.18943969"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23189"
                           xFract="0.50140877"
                           y3="6.33527"
                           yFract="0.75062441"
                           z3="4.23178"
                           zFract="0.19044914"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12085"
                           xFract="0.25128555"
                           y3="6.32857"
                           yFract="0.74983057"
                           z3="6.38635"
                           zFract="0.28741449"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.19465"
                           xFract="0.49699645"
                           y3="2.1128"
                           yFract="0.25033175"
                           z3="8.71218"
                           zFract="0.39208731"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12926"
                           xFract="0.25228199"
                           y3="4.16484"
                           yFract="0.49346445"
                           z3="8.71125"
                           zFract="0.39204545"/>
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                           id="a26"
                           x3="2.12997"
                           xFract="0.25236611"
                           y3="4.20217"
                           yFract="0.49788744"
                           z3="4.20445"
                           zFract="0.18921917"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14603"
                           xFract="0.25426896"
                           y3="2.17341"
                           yFract="0.25751303"
                           z3="6.49166"
                           zFract="0.29215392"/>
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                           id="a30"
                           x3="6.31036"
                           xFract="0.74767299"
                           y3="4.22052"
                           yFract="0.50006161"
                           z3="4.29678"
                           zFract="0.19337444"/>
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                           id="a31"
                           x3="6.35575"
                           xFract="0.75305095"
                           y3="6.35878"
                           yFract="0.75340995"
                           z3="6.30335"
                           zFract="0.28367912"/>
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                           id="a32"
                           x3="6.35006"
                           xFract="0.75237678"
                           y3="4.1525"
                           yFract="0.49200237"
                           z3="8.59319"
                           zFract="0.38673222"/>
                     <atom elementType="Zn"
                           id="a33"
                           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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                           xFract="0.74585545"
                           y3="2.16813"
                           yFract="0.25688744"
                           z3="6.41007"
                           zFract="0.288482"/>
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                           xFract="0.49628436"
                           y3="6.32371"
                           yFract="0.74925474"
                           z3="8.47766"
                           zFract="0.38153285"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02707"
                           xFract="0.00320735"
                           y3="2.14185"
                           yFract="0.2537737"
                           z3="4.25578"
                           zFract="0.19152925"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25262678"
                           y3="0.03336"
                           yFract="0.00395261"
                           z3="8.58763"
                           zFract="0.386482"/>
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                           xFract="0.99824289"
                           y3="6.30414"
                           yFract="0.74693602"
                           z3="4.22717"
                           zFract="0.19024167"/>
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                           x3="4.19042"
                           xFract="0.49649526"
                           y3="0.07828"
                           yFract="0.00927488"
                           z3="6.40297"
                           zFract="0.28816247"/>
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                           xFract="0.00559123"
                           y3="4.21923"
                           yFract="0.49990877"
                           z3="6.46856"
                           zFract="0.29111431"/>
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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="-0.03898"
                           xFract="-0.00461848"
                           y3="2.09994"
                           yFract="0.24880806"
                           z3="6.44103"
                           zFract="0.28987534"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2480154"
                           y3="0.0075"
                           yFract="0.00088863"
                           z3="6.32031"
                           zFract="0.28444239"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00015521"
                           y3="-0.01085"
                           yFract="-0.00128555"
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                           zFract="0.19136949"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31778"
                           xFract="0.74855213"
                           y3="6.32216"
                           yFract="0.74907109"
                           z3="10.11474"
                           zFract="0.45520882"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.35199"
                           xFract="0.75260545"
                           y3="0.09937"
                           yFract="0.0117737"
                           z3="8.44734"
                           zFract="0.38016832"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21217"
                           xFract="0.49907227"
                           y3="2.12632"
                           yFract="0.25193365"
                           z3="4.20559"
                           zFract="0.18927048"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11556"
                           xFract="0.25065877"
                           y3="0.00142"
                           yFract="0.00016825"
                           z3="4.21224"
                           zFract="0.18956976"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20459"
                           xFract="0.49817417"
                           y3="4.21615"
                           yFract="0.49954384"
                           z3="6.40405"
                           zFract="0.28821107"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.05236"
                           xFract="0.00620379"
                           y3="2.08885"
                           yFract="0.24749408"
                           z3="8.54852"
                           zFract="0.38472187"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.10341"
                           xFract="0.01225237"
                           y3="6.35645"
                           yFract="0.75313389"
                           z3="8.53115"
                           zFract="0.38394014"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01822"
                           xFract="0.00215877"
                           y3="0.03104"
                           yFract="0.00367773"
                           z3="6.40348"
                           zFract="0.28818542"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32056"
                           xFract="0.74888152"
                           y3="0.02478"
                           yFract="0.00293602"
                           z3="4.20934"
                           zFract="0.18943924"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22776"
                           xFract="0.50091943"
                           y3="6.33952"
                           yFract="0.75112796"
                           z3="4.23333"
                           zFract="0.1905189"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12175"
                           xFract="0.25139218"
                           y3="6.33205"
                           yFract="0.75024289"
                           z3="6.38382"
                           zFract="0.28730063"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19285"
                           xFract="0.49678318"
                           y3="2.11395"
                           yFract="0.25046801"
                           z3="8.71426"
                           zFract="0.39218092"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12874"
                           xFract="0.25222038"
                           y3="4.1650"
                           yFract="0.49348341"
                           z3="8.7134"
                           zFract="0.39214221"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12784"
                           xFract="0.25211374"
                           y3="4.20356"
                           yFract="0.49805213"
                           z3="4.20687"
                           zFract="0.18932808"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14746"
                           xFract="0.25443839"
                           y3="2.17417"
                           yFract="0.25760308"
                           z3="6.49721"
                           zFract="0.29240369"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30965"
                           xFract="0.74758886"
                           y3="4.21925"
                           yFract="0.49991114"
                           z3="4.29741"
                           zFract="0.19340279"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35577"
                           xFract="0.75305332"
                           y3="6.35506"
                           yFract="0.75296919"
                           z3="6.30941"
                           zFract="0.28395185"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35088"
                           xFract="0.75247393"
                           y3="4.14778"
                           yFract="0.49144313"
                           z3="8.59891"
                           zFract="0.38698965"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29616"
                           xFract="0.74599052"
                           y3="2.17135"
                           yFract="0.25726896"
                           z3="6.41128"
                           zFract="0.28853645"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.19003"
                           xFract="0.49644905"
                           y3="6.32152"
                           yFract="0.74899526"
                           z3="8.47703"
                           zFract="0.3815045"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02386"
                           xFract="0.00282701"
                           y3="2.14227"
                           yFract="0.25382346"
                           z3="4.25659"
                           zFract="0.19156571"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1351"
                           xFract="0.25297393"
                           y3="0.03262"
                           yFract="0.00386493"
                           z3="8.59022"
                           zFract="0.38659856"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42685"
                           xFract="0.99844194"
                           y3="6.30772"
                           yFract="0.74736019"
                           z3="4.2285"
                           zFract="0.19030153"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18932"
                           xFract="0.49636493"
                           y3="0.07886"
                           yFract="0.0093436"
                           z3="6.40115"
                           zFract="0.28808056"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04345"
                           xFract="0.0051481"
                           y3="4.21956"
                           yFract="0.49994787"
                           z3="6.47244"
                           zFract="0.29128893"/>
                     <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="-0.03938"
                           xFract="-0.00466588"
                           y3="2.1014"
                           yFract="0.24898104"
                           z3="6.44235"
                           zFract="0.28993474"/>
                     <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="2.09503"
                           xFract="0.2482263"
                           y3="0.01076"
                           yFract="0.00127488"
                           z3="6.3184"
                           zFract="0.28435644"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.00031"
                           xFract="0.00003673"
                           y3="-0.00698"
                           yFract="-0.00082701"
                           z3="4.25118"
                           zFract="0.19132223"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.33476"
                           xFract="0.98753081"
                           y3="0.00093"
                           yFract="0.00011019"
                           z3="8.53122"
                           zFract="0.38394329"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25173223"
                           y3="1.9277"
                           yFract="0.22840047"
                           z3="4.16296"
                           zFract="0.18735194"/>
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                           xFract="0.2399763"
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                           yFract="0.23579621"
                           z3="8.75303"
                           zFract="0.39392574"/>
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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="0.50301066"
                           y3="2.16363"
                           yFract="0.25635427"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75261848"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49957701"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.7500237"
                           y3="2.06856"
                           yFract="0.24509005"
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                           xFract="0.76321445"
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                           yFract="0.25217891"
                           z3="8.60227"
                           zFract="0.38714086"/>
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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="0.00202014"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.14806"
                           xFract="0.25450948"
                           y3="4.24833"
                           yFract="0.50335664"
                           z3="6.19896"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           yFract="0.49997512"
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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.64">
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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="0.74837559"
                           y3="6.3147"
                           yFract="0.7481872"
                           z3="10.11711"
                           zFract="0.45531548"/>
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                           y3="0.10098"
                           yFract="0.01196445"
                           z3="8.44495"
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                           xFract="0.49898697"
                           y3="2.12577"
                           yFract="0.25186848"
                           z3="4.20567"
                           zFract="0.18927408"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.11562"
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                           y3="0.00876"
                           yFract="0.00103791"
                           z3="4.21046"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.4980782"
                           y3="4.21534"
                           yFract="0.49944787"
                           z3="6.40593"
                           zFract="0.28829568"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.00646919"
                           y3="2.0885"
                           yFract="0.24745261"
                           z3="8.5494"
                           zFract="0.38476148"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.10535"
                           xFract="0.01248223"
                           y3="6.35626"
                           yFract="0.75311137"
                           z3="8.53059"
                           zFract="0.38391494"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01624"
                           xFract="0.00192417"
                           y3="0.03097"
                           yFract="0.00366943"
                           z3="6.40247"
                           zFract="0.28813996"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32098"
                           xFract="0.74893128"
                           y3="0.02574"
                           yFract="0.00304976"
                           z3="4.20884"
                           zFract="0.18941674"/>
                     <atom elementType="Mg"
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                           x3="4.22602"
                           xFract="0.50071327"
                           y3="6.34154"
                           yFract="0.7513673"
                           z3="4.23306"
                           zFract="0.19050675"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12239"
                           xFract="0.25146801"
                           y3="6.33357"
                           yFract="0.75042299"
                           z3="6.38215"
                           zFract="0.28722547"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49658175"
                           y3="2.11469"
                           yFract="0.25055569"
                           z3="8.71537"
                           zFract="0.39223087"/>
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                           y3="4.16505"
                           yFract="0.49348934"
                           z3="8.71463"
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                           xFract="0.25195853"
                           y3="4.20377"
                           yFract="0.49807701"
                           z3="4.20818"
                           zFract="0.18938704"/>
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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="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14832"
                           xFract="0.25454028"
                           y3="2.17452"
                           yFract="0.25764455"
                           z3="6.5002"
                           zFract="0.29253825"/>
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                           x3="6.30828"
                           xFract="0.74742654"
                           y3="4.21894"
                           yFract="0.49987441"
                           z3="4.29757"
                           zFract="0.19340999"/>
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                           x3="6.35574"
                           xFract="0.75304976"
                           y3="6.35356"
                           yFract="0.75279147"
                           z3="6.31289"
                           zFract="0.28410846"/>
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                           x3="6.35152"
                           xFract="0.75254976"
                           y3="4.14199"
                           yFract="0.49075711"
                           z3="8.6019"
                           zFract="0.38712421"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74597512"
                           y3="2.1733"
                           yFract="0.2575"
                           z3="6.41193"
                           zFract="0.28856571"/>
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                           xFract="0.49654739"
                           y3="6.32001"
                           yFract="0.74881635"
                           z3="8.47663"
                           zFract="0.3814865"/>
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                           xFract="0.00268246"
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                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
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                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.3159"
                           xFract="0.74832938"
                           y3="6.31253"
                           yFract="0.74793009"
                           z3="10.11977"
                           zFract="0.45543519"/>
                     <atom elementType="Ni"
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                           x3="6.35279"
                           xFract="0.75270024"
                           y3="0.10047"
                           yFract="0.01190403"
                           z3="8.44471"
                           zFract="0.38004995"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21068"
                           xFract="0.49889573"
                           y3="2.12681"
                           yFract="0.25199171"
                           z3="4.20567"
                           zFract="0.18927408"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11521"
                           xFract="0.2506173"
                           y3="0.00738"
                           yFract="0.00087441"
                           z3="4.20984"
                           zFract="0.18946175"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20325"
                           xFract="0.4980154"
                           y3="4.21547"
                           yFract="0.49946327"
                           z3="6.40529"
                           zFract="0.28826688"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.05456"
                           xFract="0.00646445"
                           y3="2.08774"
                           yFract="0.24736256"
                           z3="8.54939"
                           zFract="0.38476103"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.10503"
                           xFract="0.01244431"
                           y3="6.35624"
                           yFract="0.753109"
                           z3="8.53039"
                           zFract="0.38390594"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01702"
                           xFract="0.00201659"
                           y3="0.03141"
                           yFract="0.00372156"
                           z3="6.40234"
                           zFract="0.28813411"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32078"
                           xFract="0.74890758"
                           y3="0.02615"
                           yFract="0.00309834"
                           z3="4.20868"
                           zFract="0.18940954"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22659"
                           xFract="0.50078081"
                           y3="6.34143"
                           yFract="0.75135427"
                           z3="4.2325"
                           zFract="0.19048155"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12244"
                           xFract="0.25147393"
                           y3="6.33361"
                           yFract="0.75042773"
                           z3="6.38183"
                           zFract="0.28721107"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19031"
                           xFract="0.49648223"
                           y3="2.11432"
                           yFract="0.25051185"
                           z3="8.71559"
                           zFract="0.39224077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12937"
                           xFract="0.25229502"
                           y3="4.16512"
                           yFract="0.49349763"
                           z3="8.71464"
                           zFract="0.39219802"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12622"
                           xFract="0.2519218"
                           y3="4.20371"
                           yFract="0.49806991"
                           z3="4.20776"
                           zFract="0.18936814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14803"
                           xFract="0.25450592"
                           y3="2.17457"
                           yFract="0.25765047"
                           z3="6.50071"
                           zFract="0.29256121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30765"
                           xFract="0.7473519"
                           y3="4.21999"
                           yFract="0.49999882"
                           z3="4.29764"
                           zFract="0.19341314"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3556"
                           xFract="0.75303318"
                           y3="6.35437"
                           yFract="0.75288744"
                           z3="6.31316"
                           zFract="0.28412061"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35168"
                           xFract="0.75256872"
                           y3="4.14083"
                           yFract="0.49061967"
                           z3="8.60317"
                           zFract="0.38718137"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29546"
                           xFract="0.74590758"
                           y3="2.17372"
                           yFract="0.25754976"
                           z3="6.4119"
                           zFract="0.28856436"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.19125"
                           xFract="0.4965936"
                           y3="6.31978"
                           yFract="0.7487891"
                           z3="8.47669"
                           zFract="0.3814892"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02297"
                           xFract="0.00272156"
                           y3="2.14257"
                           yFract="0.253859"
                           z3="4.25618"
                           zFract="0.19154725"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13705"
                           xFract="0.25320498"
                           y3="0.03356"
                           yFract="0.0039763"
                           z3="8.59192"
                           zFract="0.38667507"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42813"
                           xFract="0.9985936"
                           y3="6.30969"
                           yFract="0.7475936"
                           z3="4.22851"
                           zFract="0.19030198"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.1901"
                           xFract="0.49645735"
                           y3="0.07974"
                           yFract="0.00944787"
                           z3="6.40033"
                           zFract="0.28804365"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.04074"
                           xFract="0.00482701"
                           y3="4.21984"
                           yFract="0.49998104"
                           z3="6.47353"
                           zFract="0.29133798"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03892"
                           xFract="-0.00461137"
                           y3="2.10162"
                           yFract="0.24900711"
                           z3="6.44349"
                           zFract="0.28998605"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0946"
                           xFract="0.24817536"
                           y3="0.01249"
                           yFract="0.00147986"
                           z3="6.31553"
                           zFract="0.28422727"/>
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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="-0.00005806"
                           y3="-0.00347"
                           yFract="-0.00041114"
                           z3="4.25133"
                           zFract="0.19132898"/>
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                           xFract="0.98767062"
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                           yFract="-0.00003081"
                           z3="8.52774"
                           zFract="0.38378668"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25186019"
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                           yFract="0.22878081"
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                           zFract="0.18724527"/>
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                           xFract="0.23980924"
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                           yFract="0.23551422"
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                           zFract="0.39426148"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2450"
                           xFract="0.50296209"
                           y3="2.16446"
                           yFract="0.25645261"
                           z3="6.23639"
                           zFract="0.28066562"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="-0.02635"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.00765"
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31535"
                           xFract="0.74826422"
                           y3="6.3096"
                           yFract="0.74758294"
                           z3="10.12132"
                           zFract="0.45550495"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3530"
                           xFract="0.75272512"
                           y3="0.10037"
                           yFract="0.01189218"
                           z3="8.44414"
                           zFract="0.3800243"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21005"
                           xFract="0.49882109"
                           y3="2.12744"
                           yFract="0.25206635"
                           z3="4.20569"
                           zFract="0.18927498"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11494"
                           xFract="0.25058531"
                           y3="0.00769"
                           yFract="0.00091114"
                           z3="4.20913"
                           zFract="0.18942979"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20277"
                           xFract="0.49795853"
                           y3="4.21545"
                           yFract="0.4994609"
                           z3="6.40516"
                           zFract="0.28826103"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0549"
                           xFract="0.00650474"
                           y3="2.08715"
                           yFract="0.24729265"
                           z3="8.54953"
                           zFract="0.38476733"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.10516"
                           xFract="0.01245972"
                           y3="6.35619"
                           yFract="0.75310308"
                           z3="8.53011"
                           zFract="0.38389334"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01723"
                           xFract="0.00204147"
                           y3="0.03171"
                           yFract="0.00375711"
                           z3="6.40206"
                           zFract="0.28812151"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32071"
                           xFract="0.74889929"
                           y3="0.0266"
                           yFract="0.00315166"
                           z3="4.2085"
                           zFract="0.18940144"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2267"
                           xFract="0.50079384"
                           y3="6.34171"
                           yFract="0.75138744"
                           z3="4.23207"
                           zFract="0.1904622"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12258"
                           xFract="0.25149052"
                           y3="6.33391"
                           yFract="0.75046327"
                           z3="6.38132"
                           zFract="0.28718812"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18944"
                           xFract="0.49637915"
                           y3="2.11419"
                           yFract="0.25049645"
                           z3="8.71594"
                           zFract="0.39225653"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12974"
                           xFract="0.25233886"
                           y3="4.16517"
                           yFract="0.49350355"
                           z3="8.71485"
                           zFract="0.39220747"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12578"
                           xFract="0.25186967"
                           y3="4.2037"
                           yFract="0.49806872"
                           z3="4.20768"
                           zFract="0.18936454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14797"
                           xFract="0.25449882"
                           y3="2.17466"
                           yFract="0.25766114"
                           z3="6.50157"
                           zFract="0.29259991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30699"
                           xFract="0.7472737"
                           y3="4.22068"
                           yFract="0.50008057"
                           z3="4.29773"
                           zFract="0.19341719"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35549"
                           xFract="0.75302014"
                           y3="6.35467"
                           yFract="0.75292299"
                           z3="6.31393"
                           zFract="0.28415527"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35189"
                           xFract="0.7525936"
                           y3="4.13905"
                           yFract="0.49040877"
                           z3="8.60457"
                           zFract="0.38724437"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29505"
                           xFract="0.745859"
                           y3="2.17434"
                           yFract="0.25762322"
                           z3="6.41198"
                           zFract="0.28856796"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.19165"
                           xFract="0.496641"
                           y3="6.31936"
                           yFract="0.74873934"
                           z3="8.47665"
                           zFract="0.3814874"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02298"
                           xFract="0.00272275"
                           y3="2.14294"
                           yFract="0.25390284"
                           z3="4.25602"
                           zFract="0.19154005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13761"
                           xFract="0.25327133"
                           y3="0.03395"
                           yFract="0.00402251"
                           z3="8.59233"
                           zFract="0.38669352"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42851"
                           xFract="0.99863863"
                           y3="6.3100"
                           yFract="0.74763033"
                           z3="4.22839"
                           zFract="0.19029658"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19044"
                           xFract="0.49649763"
                           y3="0.07994"
                           yFract="0.00947156"
                           z3="6.40028"
                           zFract="0.2880414"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0402"
                           xFract="0.00476303"
                           y3="4.21999"
                           yFract="0.49999882"
                           z3="6.4735"
                           zFract="0.29133663"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.0386"
                           xFract="-0.00457346"
                           y3="2.10148"
                           yFract="0.24899052"
                           z3="6.44381"
                           zFract="0.29000045"/>
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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="2.09421"
                           xFract="0.24812915"
                           y3="0.01318"
                           yFract="0.00156161"
                           z3="6.31437"
                           zFract="0.28417507"/>
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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="-0.00082"
                           xFract="-0.00009716"
                           y3="-0.00252"
                           yFract="-0.00029858"
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                           zFract="0.19133753"/>
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                           xFract="0.98773815"
                           y3="-0.00048"
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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.69">
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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="0.74818246"
                           y3="6.30586"
                           yFract="0.74713981"
                           z3="10.12201"
                           zFract="0.455536"/>
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                           xFract="0.75275"
                           y3="0.10016"
                           yFract="0.0118673"
                           z3="8.44349"
                           zFract="0.37999505"/>
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                           x3="4.2093"
                           xFract="0.49873223"
                           y3="2.12825"
                           yFract="0.25216232"
                           z3="4.20572"
                           zFract="0.18927633"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.11462"
                           xFract="0.25054739"
                           y3="0.00784"
                           yFract="0.00092891"
                           z3="4.20835"
                           zFract="0.18939469"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20223"
                           xFract="0.49789455"
                           y3="4.2155"
                           yFract="0.49946682"
                           z3="6.40493"
                           zFract="0.28825068"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.05524"
                           xFract="0.00654502"
                           y3="2.08639"
                           yFract="0.24720261"
                           z3="8.54967"
                           zFract="0.38477363"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.10526"
                           xFract="0.01247156"
                           y3="6.35613"
                           yFract="0.75309597"
                           z3="8.52972"
                           zFract="0.38387579"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01758"
                           xFract="0.00208294"
                           y3="0.03209"
                           yFract="0.00380213"
                           z3="6.40171"
                           zFract="0.28810576"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32061"
                           xFract="0.74888744"
                           y3="0.02713"
                           yFract="0.00321445"
                           z3="4.20831"
                           zFract="0.18939289"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22692"
                           xFract="0.50081991"
                           y3="6.34203"
                           yFract="0.75142536"
                           z3="4.23154"
                           zFract="0.19043834"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12273"
                           xFract="0.25150829"
                           y3="6.33425"
                           yFract="0.75050355"
                           z3="6.38074"
                           zFract="0.28716202"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="4.18835"
                           xFract="0.49625"
                           y3="2.11399"
                           yFract="0.25047275"
                           z3="8.71635"
                           zFract="0.39227498"/>
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                           x3="2.1302"
                           xFract="0.25239336"
                           y3="4.16523"
                           yFract="0.49351066"
                           z3="8.71505"
                           zFract="0.39221647"/>
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                           id="a26"
                           x3="2.12526"
                           xFract="0.25180806"
                           y3="4.20368"
                           yFract="0.49806635"
                           z3="4.20753"
                           zFract="0.18935779"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14783"
                           xFract="0.25448223"
                           y3="2.17475"
                           yFract="0.2576718"
                           z3="6.50255"
                           zFract="0.29264401"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30623"
                           xFract="0.74718365"
                           y3="4.22163"
                           yFract="0.50019313"
                           z3="4.29786"
                           zFract="0.19342304"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35535"
                           xFract="0.75300355"
                           y3="6.35512"
                           yFract="0.7529763"
                           z3="6.31477"
                           zFract="0.28419307"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35213"
                           xFract="0.75262204"
                           y3="4.13699"
                           yFract="0.49016469"
                           z3="8.60627"
                           zFract="0.38732088"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.29455"
                           xFract="0.74579976"
                           y3="2.17507"
                           yFract="0.25770972"
                           z3="6.41202"
                           zFract="0.28856976"/>
                     <atom elementType="Zn"
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                           x3="4.19215"
                           xFract="0.49670024"
                           y3="6.31886"
                           yFract="0.74868009"
                           z3="8.4766"
                           zFract="0.38148515"/>
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                           id="a36"
                           x3="0.02305"
                           xFract="0.00273104"
                           y3="2.14346"
                           yFract="0.25396445"
                           z3="4.25584"
                           zFract="0.19153195"/>
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                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25334953"
                           y3="0.03438"
                           yFract="0.00407346"
                           z3="8.59279"
                           zFract="0.38671422"/>
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                           id="a39"
                           x3="8.42891"
                           xFract="0.99868602"
                           y3="6.31032"
                           yFract="0.74766825"
                           z3="4.22824"
                           zFract="0.19028983"/>
                     <atom elementType="Zn"
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                           x3="4.19083"
                           xFract="0.49654384"
                           y3="0.08015"
                           yFract="0.00949645"
                           z3="6.40024"
                           zFract="0.2880396"/>
                     <atom elementType="Zn"
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                           x3="0.03961"
                           xFract="0.00469313"
                           y3="4.2202"
                           yFract="0.5000237"
                           z3="6.47341"
                           zFract="0.29133258"/>
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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="-0.03817"
                           xFract="-0.00452251"
                           y3="2.10128"
                           yFract="0.24896682"
                           z3="6.44421"
                           zFract="0.29001845"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24807464"
                           y3="0.01405"
                           yFract="0.00166469"
                           z3="6.31289"
                           zFract="0.28410846"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.31348"
                           xFract="0.74804265"
                           y3="6.29956"
                           yFract="0.74639336"
                           z3="10.12317"
                           zFract="0.45558821"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.35356"
                           xFract="0.75279147"
                           y3="0.0998"
                           yFract="0.01182464"
                           z3="8.44239"
                           zFract="0.37994554"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20805"
                           xFract="0.49858412"
                           y3="2.12963"
                           yFract="0.25232583"
                           z3="4.20578"
                           zFract="0.18927903"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11407"
                           xFract="0.25048223"
                           y3="0.00809"
                           yFract="0.00095853"
                           z3="4.20703"
                           zFract="0.18933528"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20131"
                           xFract="0.49778555"
                           y3="4.21559"
                           yFract="0.49947749"
                           z3="6.40453"
                           zFract="0.28823267"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.05583"
                           xFract="0.00661493"
                           y3="2.08512"
                           yFract="0.24705213"
                           z3="8.54989"
                           zFract="0.38478353"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.10542"
                           xFract="0.01249052"
                           y3="6.35601"
                           yFract="0.75308175"
                           z3="8.52905"
                           zFract="0.38384563"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01817"
                           xFract="0.00215284"
                           y3="0.03273"
                           yFract="0.00387796"
                           z3="6.40112"
                           zFract="0.28807921"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32043"
                           xFract="0.74886611"
                           y3="0.02804"
                           yFract="0.00332227"
                           z3="4.20798"
                           zFract="0.18937804"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22728"
                           xFract="0.50086256"
                           y3="6.34256"
                           yFract="0.75148815"
                           z3="4.23064"
                           zFract="0.19039784"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12299"
                           xFract="0.2515391"
                           y3="6.33482"
                           yFract="0.75057109"
                           z3="6.37977"
                           zFract="0.28711836"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18652"
                           xFract="0.49603318"
                           y3="2.11365"
                           yFract="0.25043246"
                           z3="8.71704"
                           zFract="0.39230603"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13096"
                           xFract="0.25248341"
                           y3="4.16534"
                           yFract="0.4935237"
                           z3="8.7154"
                           zFract="0.39223222"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12439"
                           xFract="0.25170498"
                           y3="4.20365"
                           yFract="0.4980628"
                           z3="4.20727"
                           zFract="0.18934608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14761"
                           xFract="0.25445616"
                           y3="2.17492"
                           yFract="0.25769194"
                           z3="6.50422"
                           zFract="0.29271917"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30494"
                           xFract="0.74703081"
                           y3="4.22322"
                           yFract="0.50038152"
                           z3="4.29808"
                           zFract="0.19343294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3551"
                           xFract="0.75297393"
                           y3="6.35586"
                           yFract="0.75306398"
                           z3="6.3162"
                           zFract="0.28425743"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35254"
                           xFract="0.75267062"
                           y3="4.1335"
                           yFract="0.48975118"
                           z3="8.60913"
                           zFract="0.38744959"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29372"
                           xFract="0.74570142"
                           y3="2.17629"
                           yFract="0.25785427"
                           z3="6.4121"
                           zFract="0.28857336"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.19299"
                           xFract="0.49679976"
                           y3="6.31803"
                           yFract="0.74858175"
                           z3="8.47652"
                           zFract="0.38148155"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02315"
                           xFract="0.00274289"
                           y3="2.14435"
                           yFract="0.25406991"
                           z3="4.25555"
                           zFract="0.1915189"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13939"
                           xFract="0.25348223"
                           y3="0.03511"
                           yFract="0.00415995"
                           z3="8.59358"
                           zFract="0.38674977"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.4296"
                           xFract="0.99876777"
                           y3="6.31086"
                           yFract="0.74773223"
                           z3="4.22799"
                           zFract="0.19027858"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19149"
                           xFract="0.49662204"
                           y3="0.08052"
                           yFract="0.00954028"
                           z3="6.40016"
                           zFract="0.288036"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03862"
                           xFract="0.00457583"
                           y3="4.22056"
                           yFract="0.50006635"
                           z3="6.47327"
                           zFract="0.29132628"/>
                     <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="-0.03743"
                           xFract="-0.00443483"
                           y3="2.10095"
                           yFract="0.24892773"
                           z3="6.44488"
                           zFract="0.2900486"/>
                     <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="2.09297"
                           xFract="0.24798223"
                           y3="0.01553"
                           yFract="0.00184005"
                           z3="6.31039"
                           zFract="0.28399595"/>
                     <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="-0.00199"
                           xFract="-0.00023578"
                           y3="0.00055"
                           yFract="0.00006517"
                           z3="4.25212"
                           zFract="0.19136454"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.3384"
                           xFract="0.98796209"
                           y3="-0.00122"
                           yFract="-0.00014455"
                           z3="8.52253"
                           zFract="0.38355221"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25204028"
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                           yFract="0.22956043"
                           z3="4.15793"
                           zFract="0.18712556"/>
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                           xFract="0.23967773"
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                           zFract="0.39479793"/>
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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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                           y3="2.16469"
                           yFract="0.25647986"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           yFract="0.24545261"
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                           xFract="0.76398815"
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                           yFract="0.25177607"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00243602"
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                           yFract="0.75544668"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25456161"
                           y3="4.24814"
                           yFract="0.50333412"
                           z3="6.19813"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.72">
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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="0.74811256"
                           y3="6.30271"
                           yFract="0.74676659"
                           z3="10.12259"
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                           y3="0.09998"
                           yFract="0.01184597"
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                           zFract="0.3799703"/>
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                           xFract="0.49865877"
                           y3="2.12894"
                           yFract="0.25224408"
                           z3="4.20575"
                           zFract="0.18927768"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="0.00796"
                           yFract="0.00094313"
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                           zFract="0.18936499"/>
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                           xFract="0.7500"
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                           z3="2.10979"
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                           xFract="0.49784005"
                           y3="4.21554"
                           yFract="0.49947156"
                           z3="6.40473"
                           zFract="0.28824167"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00658057"
                           y3="2.08575"
                           yFract="0.24712678"
                           z3="8.54978"
                           zFract="0.38477858"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01248104"
                           y3="6.35607"
                           yFract="0.75308886"
                           z3="8.52938"
                           zFract="0.38386049"/>
                     <atom elementType="Mg"
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                           x3="0.01788"
                           xFract="0.00211848"
                           y3="0.03241"
                           yFract="0.00384005"
                           z3="6.40142"
                           zFract="0.28809271"/>
                     <atom elementType="Mg"
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                           xFract="0.74887678"
                           y3="0.02759"
                           yFract="0.00326896"
                           z3="4.20815"
                           zFract="0.18938569"/>
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                           xFract="0.50084123"
                           y3="6.34229"
                           yFract="0.75145616"
                           z3="4.23109"
                           zFract="0.19041809"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12286"
                           xFract="0.2515237"
                           y3="6.33453"
                           yFract="0.75053673"
                           z3="6.38025"
                           zFract="0.28713996"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.11382"
                           yFract="0.25045261"
                           z3="8.7167"
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                           y3="4.16529"
                           yFract="0.49351777"
                           z3="8.71522"
                           zFract="0.39222412"/>
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                           y3="4.20367"
                           yFract="0.49806517"
                           z3="4.2074"
                           zFract="0.18935194"/>
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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="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14772"
                           xFract="0.25446919"
                           y3="2.17483"
                           yFract="0.25768128"
                           z3="6.50339"
                           zFract="0.29268182"/>
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                           x3="6.30559"
                           xFract="0.74710782"
                           y3="4.22242"
                           yFract="0.50028673"
                           z3="4.29797"
                           zFract="0.19342799"/>
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                           xFract="0.75298815"
                           y3="6.35549"
                           yFract="0.75302014"
                           z3="6.31549"
                           zFract="0.28422547"/>
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                           xFract="0.75264692"
                           y3="4.13524"
                           yFract="0.48995735"
                           z3="8.6077"
                           zFract="0.38738524"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.74575"
                           y3="2.17568"
                           yFract="0.25778199"
                           z3="6.41206"
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                           xFract="0.49675"
                           y3="6.31844"
                           yFract="0.74863033"
                           z3="8.47656"
                           zFract="0.38148335"/>
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                           xFract="0.00273697"
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
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                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.31402"
                           xFract="0.74810664"
                           y3="6.30278"
                           yFract="0.74677488"
                           z3="10.12045"
                           zFract="0.4554658"/>
                     <atom elementType="Ni"
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                           x3="6.35324"
                           xFract="0.75275355"
                           y3="0.0997"
                           yFract="0.0118128"
                           z3="8.44302"
                           zFract="0.3799739"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.20894"
                           xFract="0.49868957"
                           y3="2.12894"
                           yFract="0.25224408"
                           z3="4.20577"
                           zFract="0.18927858"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11449"
                           xFract="0.25053199"
                           y3="0.00806"
                           yFract="0.00095498"
                           z3="4.20813"
                           zFract="0.18938479"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20207"
                           xFract="0.49787559"
                           y3="4.21578"
                           yFract="0.4995"
                           z3="6.40464"
                           zFract="0.28823762"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.05539"
                           xFract="0.0065628"
                           y3="2.08582"
                           yFract="0.24713507"
                           z3="8.54967"
                           zFract="0.38477363"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.10533"
                           xFract="0.01247986"
                           y3="6.3560"
                           yFract="0.75308057"
                           z3="8.52908"
                           zFract="0.38384698"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01796"
                           xFract="0.00212796"
                           y3="0.03237"
                           yFract="0.00383531"
                           z3="6.40133"
                           zFract="0.28808866"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32052"
                           xFract="0.74887678"
                           y3="0.02747"
                           yFract="0.00325474"
                           z3="4.2083"
                           zFract="0.18939244"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22722"
                           xFract="0.50085545"
                           y3="6.3423"
                           yFract="0.75145735"
                           z3="4.23125"
                           zFract="0.19042529"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12279"
                           xFract="0.2515154"
                           y3="6.33448"
                           yFract="0.75053081"
                           z3="6.38046"
                           zFract="0.28714941"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18753"
                           xFract="0.49615284"
                           y3="2.11381"
                           yFract="0.25045142"
                           z3="8.71659"
                           zFract="0.39228578"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13041"
                           xFract="0.25241825"
                           y3="4.16525"
                           yFract="0.49351303"
                           z3="8.71502"
                           zFract="0.39221512"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12492"
                           xFract="0.25176777"
                           y3="4.20369"
                           yFract="0.49806754"
                           z3="4.20731"
                           zFract="0.18934788"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14761"
                           xFract="0.25445616"
                           y3="2.1748"
                           yFract="0.25767773"
                           z3="6.50306"
                           zFract="0.29266697"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3059"
                           xFract="0.74714455"
                           y3="4.22252"
                           yFract="0.50029858"
                           z3="4.2981"
                           zFract="0.19343384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35523"
                           xFract="0.75298934"
                           y3="6.3555"
                           yFract="0.75302133"
                           z3="6.31512"
                           zFract="0.28420882"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.35227"
                           xFract="0.75263863"
                           y3="4.13598"
                           yFract="0.49004502"
                           z3="8.60743"
                           zFract="0.38737309"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29436"
                           xFract="0.74577725"
                           y3="2.17548"
                           yFract="0.25775829"
                           z3="6.41184"
                           zFract="0.28856166"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.19252"
                           xFract="0.49674408"
                           y3="6.31853"
                           yFract="0.748641"
                           z3="8.47653"
                           zFract="0.381482"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02315"
                           xFract="0.00274289"
                           y3="2.14409"
                           yFract="0.2540391"
                           z3="4.25583"
                           zFract="0.1915315"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.13873"
                           xFract="0.25340403"
                           y3="0.03437"
                           yFract="0.00407227"
                           z3="8.59304"
                           zFract="0.38672547"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.42893"
                           xFract="0.99868839"
                           y3="6.3105"
                           yFract="0.74768957"
                           z3="4.22816"
                           zFract="0.19028623"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19086"
                           xFract="0.49654739"
                           y3="0.08022"
                           yFract="0.00950474"
                           z3="6.4001"
                           zFract="0.2880333"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.03938"
                           xFract="0.00466588"
                           y3="4.22042"
                           yFract="0.50004976"
                           z3="6.47332"
                           zFract="0.29132853"/>
                     <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="-0.03777"
                           xFract="-0.00447512"
                           y3="2.10128"
                           yFract="0.24896682"
                           z3="6.44453"
                           zFract="0.29003285"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24807346"
                           y3="0.01474"
                           yFract="0.00174645"
                           z3="6.31172"
                           zFract="0.28405581"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00018839"
                           y3="-0.00083"
                           yFract="-0.00009834"
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                           zFract="0.19134428"/>
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                           xFract="0.98785308"
                           y3="-0.00107"
                           yFract="-0.00012678"
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                           zFract="0.38362376"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25196564"
                           y3="1.93524"
                           yFract="0.22929384"
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                           xFract="0.2397109"
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                           yFract="0.23535308"
                           z3="8.76921"
                           zFract="0.39465392"/>
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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="0.50295853"
                           y3="2.1647"
                           yFract="0.25648104"
                           z3="6.23645"
                           zFract="0.28066832"/>
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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="0.75229739"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           x3="4.34054"
                           xFract="0.51428199"
                           y3="0.05671"
                           yFract="0.00671919"
                           z3="8.55745"
                           zFract="0.38512376"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32839"
                           xFract="0.74980924"
                           y3="2.07164"
                           yFract="0.24545498"
                           z3="4.17891"
                           zFract="0.18806976"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.44702"
                           xFract="0.76386493"
                           y3="2.1254"
                           yFract="0.25182464"
                           z3="8.60104"
                           zFract="0.38708551"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a63"
                           x3="0.01998"
                           xFract="0.0023673"
                           y3="6.3759"
                           yFract="0.75543839"
                           z3="6.49691"
                           zFract="0.29239019"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.14835"
                           xFract="0.25454384"
                           y3="4.24814"
                           yFract="0.50333412"
                           z3="6.19814"
                           zFract="0.27894419"/>
                     <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="-0.0561"
                           xFract="-0.00664692"
                           y3="4.23544"
                           yFract="0.50182938"
                           z3="4.3478"
                           zFract="0.19567057"/>
                     <atom elementType="O"
                           id="a68"
                           x3="0.12159"
                           xFract="0.0144064"
                           y3="4.22139"
                           yFract="0.50016469"
                           z3="8.60846"
                           zFract="0.38741944"/>
                     <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="2.12608"
                           xFract="0.25190521"
                           y3="6.49383"
                           yFract="0.76941114"
                           z3="4.23657"
                           zFract="0.19066472"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.12207"
                           xFract="0.25143009"
                           y3="6.48565"
                           yFract="0.76844194"
                           z3="8.52927"
                           zFract="0.38385554"/>
                     <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="4.21384"
                           xFract="0.49927014"
                           y3="6.33531"
                           yFract="0.75062915"
                           z3="6.38624"
                           zFract="0.28740954"/>
                     <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="6.30018"
                           xFract="0.74646682"
                           y3="4.32279"
                           yFract="0.51217891"
                           z3="6.55638"
                           zFract="0.29506661"/>
                     <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="4.25697"
                           xFract="0.50438033"
                           y3="4.25162"
                           yFract="0.50374645"
                           z3="4.22039"
                           zFract="0.18993654"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.12928"
                           xFract="0.48925118"
                           y3="4.16539"
                           yFract="0.49352962"
                           z3="8.5515"
                           zFract="0.38485599"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.30361"
                           xFract="0.74687322"
                           y3="6.40222"
                           yFract="0.75855687"
                           z3="4.1157"
                           zFract="0.18522502"/>
                     <atom elementType="O"
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                           x3="6.29412"
                           xFract="0.74574882"
                           y3="6.16797"
                           yFract="0.73080213"
                           z3="9.15269"
                           zFract="0.41191224"/>
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                  <bondArray>
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                     <bond atomRefs2="a15 a64" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a62" order="S"/>
                     <bond atomRefs2="a16 a66" order="S"/>
                     <bond atomRefs2="a16 a69" order="S"/>
                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a66" order="S"/>
                     <bond atomRefs2="a18 a70" order="S"/>
                     <bond atomRefs2="a18 a71" order="S"/>
                     <bond atomRefs2="a18 a65" order="S"/>
                     <bond atomRefs2="a18 a63" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a65" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a81" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a43" 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 0.014 0.000 -0.000 -0.002 -0.001 0.000 0.004 0.011 0.003 0.009 -0.000 0.002 0.001 0.002 -0.000 0.001 -0.001 0.001 -0.000 0.001 -0.004 -0.004 0.005 -0.005 -0.002 0.004 0.008 -0.003 0.002 -0.002 0.003 0.003 -0.005 0.003 0.006 0.001 -0.002 0.000 0.005 0.002 0.006 0.007 0.016 0.005 0.006 0.009 0.010 0.007 0.006 0.000 0.012 0.011 0.011 0.007 0.011 0.014 0.002 0.006 0.010 0.008 0.003 0.006 0.004 0.007 -0.000 0.002 0.006 0.006 0.005 0.005 0.006 0.006 0.001 0.005 0.003 0.011 0.002 -0.001 -0.000 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 0.016 -0.002 -0.003 -0.003 -0.003 -0.001 0.003 0.010 0.004 0.021 0.000 0.005 0.003 0.003 -0.000 0.002 0.003 0.002 0.000 0.002 -0.000 0.000 0.005 0.001 0.001 0.005 0.009 -0.001 -0.001 -0.006 0.006 0.009 0.004 0.002 0.009 0.003 0.003 0.003 0.007 0.003 0.048 0.137 0.188 0.077 0.120 0.123 0.107 0.114 0.053 -0.004 0.170 0.172 0.069 0.143 0.184 0.176 0.020 0.116 0.124 0.064 -0.011 0.144 0.031 0.094 -0.010 0.050 0.045 0.112 0.035 0.046 0.049 0.084 -0.047 0.085 0.058 0.167 0.022 -0.031 -0.055 0.022</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.396 1.505 1.295 0.856 1.216 1.496 1.326 1.175 1.505 1.386 0.000 0.002 0.001 0.001 -0.000 0.001 0.002 0.001 0.000 0.001 0.434 0.504 -0.293 -0.263 0.057 -0.421 -0.461 0.411 0.303 0.279 0.001 0.017 0.017 -0.001 0.012 0.009 0.004 0.007 0.009 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 1.426 1.503 1.292 0.852 1.212 1.495 1.333 1.196 1.513 1.416 0.000 0.009 0.005 0.005 -0.001 0.004 0.004 0.004 0.000 0.004 0.430 0.500 -0.283 -0.267 0.056 -0.413 -0.445 0.406 0.304 0.271 0.010 0.030 0.016 0.005 0.027 0.013 0.005 0.010 0.021 0.010 0.054 0.144 0.203 0.081 0.126 0.133 0.117 0.121 0.059 -0.003 0.182 0.184 0.080 0.150 0.195 0.189 0.022 0.122 0.134 0.072 -0.008 0.150 0.035 0.102 -0.010 0.052 0.051 0.118 0.039 0.051 0.055 0.090 -0.046 0.090 0.061 0.177 0.024 -0.032 -0.055 0.026</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.304</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.216</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">13.794</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">17.315</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.31330865</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.30270297</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.30800581</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7673</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1341885E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="6.31402"
                        xFract="0.74810664"
                        y3="6.30278"
                        yFract="0.74677488"
                        z3="10.12045"
                        zFract="0.4554658"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.35324"
                        xFract="0.75275355"
                        y3="0.0997"
                        yFract="0.0118128"
                        z3="8.44302"
                        zFract="0.3799739"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.20894"
                        xFract="0.49868957"
                        y3="2.12894"
                        yFract="0.25224408"
                        z3="4.20577"
                        zFract="0.18927858"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.11449"
                        xFract="0.25053199"
                        y3="0.00806"
                        yFract="0.00095498"
                        z3="4.20813"
                        zFract="0.18938479"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.20207"
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                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a76" order="S"/>
                  <bond atomRefs2="a20 a79" order="S"/>
                  <bond atomRefs2="a20 a74" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a76" order="S"/>
                  <bond atomRefs2="a20 a59" order="S"/>
                  <bond atomRefs2="a21 a72" order="S"/>
                  <bond atomRefs2="a21 a76" order="S"/>
                  <bond atomRefs2="a21 a79" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a76" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a78" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a78" order="S"/>
                  <bond atomRefs2="a26 a64" order="S"/>
                  <bond atomRefs2="a26 a65" order="S"/>
                  <bond atomRefs2="a26 a77" order="S"/>
                  <bond atomRefs2="a27 a66" order="S"/>
                  <bond atomRefs2="a27 a62" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a80" order="S"/>
                  <bond atomRefs2="a28 a79" order="S"/>
                  <bond atomRefs2="a28 a74" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a77" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a31 a73" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a32 a75" order="S"/>
                  <bond atomRefs2="a32 a81" order="S"/>
                  <bond atomRefs2="a32 a78" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a64" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a61" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a34 a75" order="S"/>
                  <bond atomRefs2="a35 a73" order="S"/>
                  <bond atomRefs2="a35 a81" order="S"/>
                  <bond atomRefs2="a35 a78" order="S"/>
                  <bond atomRefs2="a35 a71" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
                  <bond atomRefs2="a37 a54" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a58" order="S"/>
                  <bond atomRefs2="a39 a80" order="S"/>
                  <bond atomRefs2="a40 a57" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a68" order="S"/>
                  <bond atomRefs2="a41 a67" order="S"/>
                  <bond atomRefs2="a41 a63" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a41 a43" 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>
