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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>
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         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        yFract="0.25708033"
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                  <bond atomRefs2="a36 a42" order="S"/>
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                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a37 a62" order="S"/>
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                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a80" order="S"/>
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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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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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                         dictRef="v:pseudopotential"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.99945024"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.13956"
                           yFract="0.25350237"
                           z3="8.45418"
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                           xFract="0.7496327"
                           y3="2.16976"
                           yFract="0.25708057"
                           z3="6.37628"
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                           y3="8.42936"
                           yFract="0.99873934"
                           z3="8.46555"
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                           xFract="0.99517891"
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                           yFract="0.25247749"
                           z3="4.23403"
                           zFract="0.19055041"/>
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                           z3="2.10979"
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                           yFract="0.74726303"
                           z3="4.28199"
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                           yFract="0.25547867"
                           z3="8.41875"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25688033"
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                           y3="4.2200"
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                           yFract="0.74087796"
                           z3="6.43815"
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.75109479"
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                           yFract="0.49824882"
                           z3="8.64666"
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                           xFract="0.2500"
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                           yFract="0.7500"
                           z3="2.10979"
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                           yFract="0.50591114"
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                           y3="4.22276"
                           yFract="0.50032701"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
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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="0.47597749"
                           y3="4.17676"
                           yFract="0.49487678"
                           z3="9.49637"
                           zFract="0.42737939"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.01555"
                           xFract="0.23880924"
                           y3="4.21286"
                           yFract="0.49915403"
                           z3="8.55876"
                           zFract="0.38518272"/>
                     <atom elementType="Ni"
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                           x3="8.43137"
                           xFract="0.99897749"
                           y3="6.32985"
                           yFract="0.74998223"
                           z3="4.22413"
                           zFract="0.19010486"/>
                     <atom elementType="Ni"
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                           x3="6.32984"
                           xFract="0.74998104"
                           y3="4.23013"
                           yFract="0.50120024"
                           z3="4.19841"
                           zFract="0.18894734"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.00027014"
                           y3="0.01967"
                           yFract="0.00233057"
                           z3="6.34862"
                           zFract="0.28571647"/>
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                           x3="6.33338"
                           xFract="0.75040047"
                           y3="8.43533"
                           yFract="0.99944668"
                           z3="4.21794"
                           zFract="0.18982628"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.10079"
                           xFract="0.24890877"
                           y3="4.21795"
                           yFract="0.49975711"
                           z3="4.15025"
                           zFract="0.18677993"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2099"
                           xFract="0.49880332"
                           y3="2.07683"
                           yFract="0.24606991"
                           z3="8.44037"
                           zFract="0.37985464"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32677"
                           xFract="0.7496173"
                           y3="2.16624"
                           yFract="0.25666351"
                           z3="6.3702"
                           zFract="0.28668767"/>
                     <atom elementType="Mg"
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                           x3="6.35075"
                           xFract="0.75245853"
                           y3="8.42894"
                           yFract="0.99868957"
                           z3="8.46035"
                           zFract="0.38075383"/>
                     <atom elementType="Mg"
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                           x3="8.39957"
                           xFract="0.99520972"
                           y3="2.12893"
                           yFract="0.25224289"
                           z3="4.23173"
                           zFract="0.19044689"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.23076"
                           xFract="0.50127488"
                           y3="6.3038"
                           yFract="0.74689573"
                           z3="4.28088"
                           zFract="0.19265887"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01876"
                           xFract="0.00222275"
                           y3="2.1555"
                           yFract="0.255391"
                           z3="8.4157"
                           zFract="0.37874437"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.20341"
                           xFract="0.49803436"
                           y3="6.30904"
                           yFract="0.74751659"
                           z3="8.41871"
                           zFract="0.37887984"/>
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                           xFract="0.25015166"
                           y3="2.16617"
                           yFract="0.25665521"
                           z3="6.32226"
                           zFract="0.28453015"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24469194"
                           y3="6.25729"
                           yFract="0.74138507"
                           z3="6.43513"
                           zFract="0.28960981"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.999141"
                           y3="6.27216"
                           yFract="0.74314692"
                           z3="8.68958"
                           zFract="0.39107021"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75566943"
                           y3="4.20534"
                           yFract="0.49826303"
                           z3="8.6419"
                           zFract="0.38892439"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02546"
                           xFract="0.00301659"
                           y3="4.26966"
                           yFract="0.50588389"
                           z3="6.36969"
                           zFract="0.28666472"/>
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                           xFract="0.49922512"
                           y3="4.21981"
                           yFract="0.49997749"
                           z3="6.33034"
                           zFract="0.28489379"/>
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                           xFract="0.50319194"
                           y3="2.12338"
                           yFract="0.25158531"
                           z3="4.21093"
                           zFract="0.1895108"/>
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                           x3="4.21463"
                           xFract="0.49936374"
                           y3="8.42762"
                           yFract="0.99853318"
                           z3="6.38845"
                           zFract="0.287509"/>
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                           xFract="0.24781635"
                           y3="8.40479"
                           yFract="0.9958282"
                           z3="8.45194"
                           zFract="0.38037534"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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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="0.75875829"
                           y3="6.27004"
                           yFract="0.74289573"
                           z3="6.42238"
                           zFract="0.289036"/>
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                     <bond atomRefs2="a17 a51" order="S"/>
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                     <bond atomRefs2="a21 a72" order="S"/>
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                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
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                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
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                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
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                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.02506"
                           xFract="0.47690284"
                           y3="4.16953"
                           yFract="0.49402014"
                           z3="9.5578"
                           zFract="0.43014401"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="1.99314"
                           xFract="0.23615403"
                           y3="4.21412"
                           yFract="0.49930332"
                           z3="8.55214"
                           zFract="0.38488479"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43173"
                           xFract="0.99902014"
                           y3="6.33089"
                           yFract="0.75010545"
                           z3="4.22269"
                           zFract="0.19004005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32917"
                           xFract="0.74990166"
                           y3="4.23024"
                           yFract="0.50121327"
                           z3="4.19816"
                           zFract="0.18893609"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0031"
                           xFract="0.0003673"
                           y3="0.01759"
                           yFract="0.00208412"
                           z3="6.34603"
                           zFract="0.28559991"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33403"
                           xFract="0.75047749"
                           y3="8.43539"
                           yFract="0.99945379"
                           z3="4.2177"
                           zFract="0.18981548"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10257"
                           xFract="0.24911967"
                           y3="4.21803"
                           yFract="0.49976659"
                           z3="4.14884"
                           zFract="0.18671647"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21158"
                           xFract="0.49900237"
                           y3="2.04706"
                           yFract="0.24254265"
                           z3="8.43248"
                           zFract="0.37949955"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32714"
                           xFract="0.74966114"
                           y3="2.16432"
                           yFract="0.25643602"
                           z3="6.36717"
                           zFract="0.28655131"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35414"
                           xFract="0.75286019"
                           y3="8.42805"
                           yFract="0.99858412"
                           z3="8.45781"
                           zFract="0.38063951"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39962"
                           xFract="0.99521564"
                           y3="2.12796"
                           yFract="0.25212796"
                           z3="4.23048"
                           zFract="0.19039064"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23082"
                           xFract="0.50128199"
                           y3="6.30279"
                           yFract="0.74677607"
                           z3="4.28004"
                           zFract="0.19262106"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01899"
                           xFract="0.00225"
                           y3="2.15264"
                           yFract="0.25505213"
                           z3="8.4138"
                           zFract="0.37865887"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20401"
                           xFract="0.49810545"
                           y3="6.33449"
                           yFract="0.75053199"
                           z3="8.40431"
                           zFract="0.37823177"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11082"
                           xFract="0.25009716"
                           y3="2.16531"
                           yFract="0.25655332"
                           z3="6.31952"
                           zFract="0.28440684"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.06297"
                           xFract="0.24442773"
                           y3="6.25959"
                           yFract="0.74165758"
                           z3="6.43401"
                           zFract="0.28955941"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.4320"
                           xFract="0.99905213"
                           y3="6.27572"
                           yFract="0.74356872"
                           z3="8.68986"
                           zFract="0.39108281"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.39853"
                           xFract="0.75811967"
                           y3="4.20595"
                           yFract="0.49833531"
                           z3="8.6387"
                           zFract="0.38878038"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02554"
                           xFract="0.00302607"
                           y3="4.26955"
                           yFract="0.50587085"
                           z3="6.36625"
                           zFract="0.2865099"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.21715"
                           xFract="0.49966232"
                           y3="4.21786"
                           yFract="0.49974645"
                           z3="6.30352"
                           zFract="0.28368677"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24668"
                           xFract="0.50316114"
                           y3="2.12436"
                           yFract="0.25170142"
                           z3="4.2095"
                           zFract="0.18944644"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21489"
                           xFract="0.49939455"
                           y3="8.42737"
                           yFract="0.99850355"
                           z3="6.38327"
                           zFract="0.28727588"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08724"
                           xFract="0.24730332"
                           y3="8.40326"
                           yFract="0.99564692"
                           z3="8.44865"
                           zFract="0.38022727"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.40453"
                           xFract="0.75883057"
                           y3="6.27212"
                           yFract="0.74314218"
                           z3="6.41927"
                           zFract="0.28889604"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08953"
                           xFract="0.24757464"
                           y3="8.37956"
                           yFract="0.99283886"
                           z3="4.22255"
                           zFract="0.19003375"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.43482"
                           xFract="0.99938626"
                           y3="2.01783"
                           yFract="0.23907938"
                           z3="6.35403"
                           zFract="0.28595995"/>
                     <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="2.05272"
                           xFract="0.24321327"
                           y3="0.09492"
                           yFract="0.01124645"
                           z3="6.31787"
                           zFract="0.28433258"/>
                     <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="8.41952"
                           xFract="0.99757346"
                           y3="0.02493"
                           yFract="0.00295379"
                           z3="4.28576"
                           zFract="0.19287849"/>
                     <atom elementType="O"
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                           xFract="0.00460308"
                           y3="0.01492"
                           yFract="0.00176777"
                           z3="8.51886"
                           zFract="0.38338704"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24543839"
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                           yFract="0.26363863"
                           z3="4.19592"
                           zFract="0.18883528"/>
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                           xFract="0.25122867"
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                           yFract="0.26704384"
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                           zFract="0.38014761"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50012441"
                           y3="2.12696"
                           yFract="0.25200948"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.00283768"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.4992654"
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                           yFract="0.99575948"
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                           xFract="0.49490877"
                           y3="8.41172"
                           yFract="0.99664929"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75119905"
                           y3="2.10201"
                           yFract="0.24905332"
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                           zFract="0.19264671"/>
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                           x3="6.33668"
                           xFract="0.75079147"
                           y3="2.1535"
                           yFract="0.25515403"
                           z3="8.5072"
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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="0.00420024"
                           y3="6.52067"
                           yFract="0.77259123"
                           z3="6.23505"
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                     <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.6">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.49933768"
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                           yFract="0.50121682"
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                           y3="2.03902"
                           yFract="0.24159005"
                           z3="8.43042"
                           zFract="0.37940684"/>
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                           xFract="0.74967062"
                           y3="2.16382"
                           yFract="0.25637678"
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                           yFract="0.99855924"
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                           y3="2.1100"
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                           y3="2.1520"
                           yFract="0.2549763"
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                           y3="2.1100"
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                           y3="2.16507"
                           yFract="0.25652488"
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                           yFract="0.74172986"
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                           yFract="0.0000"
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                           xFract="0.75876659"
                           y3="4.20609"
                           yFract="0.4983519"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           y3="4.26952"
                           yFract="0.5058673"
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                           y3="4.21736"
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                           z3="6.29636"
                           zFract="0.28336454"/>
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                           xFract="0.50315284"
                           y3="2.12465"
                           yFract="0.25173578"
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                           y3="8.4273"
                           yFract="0.99849526"
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                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
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                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a41 a56" 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.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.04809"
                           xFract="0.47963152"
                           y3="4.15199"
                           yFract="0.49194194"
                           z3="9.65197"
                           zFract="0.43438209"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.02952"
                           xFract="0.24046445"
                           y3="4.22042"
                           yFract="0.50004976"
                           z3="8.54223"
                           zFract="0.38443879"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43326"
                           xFract="0.99920142"
                           y3="6.33282"
                           yFract="0.75033412"
                           z3="4.21842"
                           zFract="0.18984788"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33126"
                           xFract="0.75014929"
                           y3="4.23029"
                           yFract="0.50121919"
                           z3="4.19728"
                           zFract="0.18889649"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00395"
                           xFract="0.00046801"
                           y3="0.01722"
                           yFract="0.00204028"
                           z3="6.34428"
                           zFract="0.28552115"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33533"
                           xFract="0.75063152"
                           y3="8.43589"
                           yFract="0.99951303"
                           z3="4.21633"
                           zFract="0.18975383"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10545"
                           xFract="0.2494609"
                           y3="4.21841"
                           yFract="0.49981161"
                           z3="4.14868"
                           zFract="0.18670927"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21179"
                           xFract="0.49902725"
                           y3="1.98601"
                           yFract="0.23530924"
                           z3="8.41239"
                           zFract="0.37859541"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32928"
                           xFract="0.74991469"
                           y3="2.15927"
                           yFract="0.25583768"
                           z3="6.36136"
                           zFract="0.28628983"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.37212"
                           xFract="0.75499052"
                           y3="8.42357"
                           yFract="0.99805332"
                           z3="8.45312"
                           zFract="0.38042844"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39926"
                           xFract="0.99517299"
                           y3="2.12571"
                           yFract="0.25186137"
                           z3="4.22703"
                           zFract="0.19023537"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23044"
                           xFract="0.50123697"
                           y3="6.30322"
                           yFract="0.74682701"
                           z3="4.27643"
                           zFract="0.1924586"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01882"
                           xFract="0.00222986"
                           y3="2.1359"
                           yFract="0.25306872"
                           z3="8.4084"
                           zFract="0.37841584"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20322"
                           xFract="0.49801185"
                           y3="6.38078"
                           yFract="0.75601659"
                           z3="8.37596"
                           zFract="0.3769559"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10948"
                           xFract="0.24993839"
                           y3="2.16386"
                           yFract="0.25638152"
                           z3="6.3156"
                           zFract="0.28423042"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.05501"
                           xFract="0.2434846"
                           y3="6.26607"
                           yFract="0.74242536"
                           z3="6.43335"
                           zFract="0.2895297"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42766"
                           xFract="0.99853791"
                           y3="6.29083"
                           yFract="0.745359"
                           z3="8.69263"
                           zFract="0.39120747"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.45152"
                           xFract="0.7643981"
                           y3="4.21006"
                           yFract="0.49882227"
                           z3="8.62913"
                           zFract="0.38834968"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02432"
                           xFract="0.00288152"
                           y3="4.26902"
                           yFract="0.50580806"
                           z3="6.35415"
                           zFract="0.28596535"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22762"
                           xFract="0.50090284"
                           y3="4.21075"
                           yFract="0.49890403"
                           z3="6.23641"
                           zFract="0.28066652"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24576"
                           xFract="0.50305213"
                           y3="2.12379"
                           yFract="0.25163389"
                           z3="4.20216"
                           zFract="0.18911611"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21623"
                           xFract="0.49955332"
                           y3="8.42703"
                           yFract="0.99846327"
                           z3="6.36012"
                           zFract="0.28623402"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06592"
                           xFract="0.24477725"
                           y3="8.3965"
                           yFract="0.99484597"
                           z3="8.43931"
                           zFract="0.37980693"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.40635"
                           xFract="0.75904621"
                           y3="6.27753"
                           yFract="0.74378318"
                           z3="6.41294"
                           zFract="0.28861116"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08698"
                           xFract="0.24727251"
                           y3="8.37843"
                           yFract="0.99270498"
                           z3="4.22128"
                           zFract="0.1899766"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="8.43347"
                           xFract="0.9992263"
                           y3="2.01479"
                           yFract="0.23871919"
                           z3="6.35487"
                           zFract="0.28599775"/>
                     <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="2.08447"
                           xFract="0.24697512"
                           y3="0.09795"
                           yFract="0.01160545"
                           z3="6.32896"
                           zFract="0.28483168"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99771801"
                           y3="0.02613"
                           yFract="0.00309597"
                           z3="4.29958"
                           zFract="0.19350045"/>
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                           xFract="0.00422156"
                           y3="0.02402"
                           yFract="0.00284597"
                           z3="8.53089"
                           zFract="0.38392844"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.26328436"
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                           zFract="0.18888254"/>
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                           y3="2.2582"
                           yFract="0.26755924"
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                           zFract="0.38036274"/>
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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="0.50024171"
                           y3="2.1425"
                           yFract="0.25385071"
                           z3="6.39833"
                           zFract="0.28795365"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75219787"
                           y3="0.02706"
                           yFract="0.00320616"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49929265"
                           y3="8.40499"
                           yFract="0.9958519"
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                           xFract="0.49511848"
                           y3="8.41792"
                           yFract="0.99738389"
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                           x3="6.3300"
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                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.06894"
                           xFract="0.4821019"
                           y3="4.14237"
                           yFract="0.49080213"
                           z3="9.7069"
                           zFract="0.43685419"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.03233"
                           xFract="0.24079739"
                           y3="4.22573"
                           yFract="0.50067891"
                           z3="8.55483"
                           zFract="0.38500585"/>
                     <atom elementType="Ni"
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                           x3="8.4351"
                           xFract="0.99941943"
                           y3="6.33258"
                           yFract="0.75030569"
                           z3="4.21791"
                           zFract="0.18982493"/>
                     <atom elementType="Ni"
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                           x3="6.33317"
                           xFract="0.75037559"
                           y3="4.23014"
                           yFract="0.50120142"
                           z3="4.19521"
                           zFract="0.18880333"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00157"
                           xFract="0.00018602"
                           y3="0.02327"
                           yFract="0.00275711"
                           z3="6.35118"
                           zFract="0.28583168"/>
                     <atom elementType="Ni"
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                           x3="6.33555"
                           xFract="0.75065758"
                           y3="8.43619"
                           yFract="0.99954858"
                           z3="4.21407"
                           zFract="0.18965212"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.10422"
                           xFract="0.24931517"
                           y3="4.21834"
                           yFract="0.49980332"
                           z3="4.15606"
                           zFract="0.1870414"/>
                     <atom elementType="Ni"
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                           x3="4.20735"
                           xFract="0.49850118"
                           y3="2.01514"
                           yFract="0.23876066"
                           z3="8.41859"
                           zFract="0.37887444"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32834"
                           xFract="0.74980332"
                           y3="2.15979"
                           yFract="0.25589929"
                           z3="6.37163"
                           zFract="0.28675203"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.38582"
                           xFract="0.75661374"
                           y3="8.41921"
                           yFract="0.99753673"
                           z3="8.46157"
                           zFract="0.38080873"/>
                     <atom elementType="Mg"
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                           xFract="0.99510308"
                           y3="2.12502"
                           yFract="0.25177962"
                           z3="4.22611"
                           zFract="0.19019397"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.22905"
                           xFract="0.50107227"
                           y3="6.3090"
                           yFract="0.74751185"
                           z3="4.26742"
                           zFract="0.19205311"/>
                     <atom elementType="Mg"
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                           xFract="0.00237322"
                           y3="2.13267"
                           yFract="0.25268602"
                           z3="8.41074"
                           zFract="0.37852115"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.19842"
                           xFract="0.49744313"
                           y3="6.33908"
                           yFract="0.75107583"
                           z3="8.40023"
                           zFract="0.37804815"/>
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                           x3="2.11087"
                           xFract="0.25010308"
                           y3="2.16732"
                           yFract="0.25679147"
                           z3="6.3266"
                           zFract="0.28472547"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24248341"
                           y3="6.26753"
                           yFract="0.74259834"
                           z3="6.43953"
                           zFract="0.28980783"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99826659"
                           y3="6.29434"
                           yFract="0.74577488"
                           z3="8.69678"
                           zFract="0.39139424"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76478318"
                           y3="4.21637"
                           yFract="0.49956991"
                           z3="8.62675"
                           zFract="0.38824257"/>
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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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                           xFract="0.00271327"
                           y3="4.26784"
                           yFract="0.50566825"
                           z3="6.35481"
                           zFract="0.28599505"/>
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                           xFract="0.50160545"
                           y3="4.20329"
                           yFract="0.49802014"
                           z3="6.23428"
                           zFract="0.28057066"/>
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                           xFract="0.50295379"
                           y3="2.11745"
                           yFract="0.2508827"
                           z3="4.1925"
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                           xFract="0.49996682"
                           y3="8.42973"
                           yFract="0.99878318"
                           z3="6.34191"
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                           y3="8.38949"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.0000"
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                     <bond atomRefs2="a36 a42" 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.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>
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                  <atomArray>
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                           x3="4.07129"
                           xFract="0.48238033"
                           y3="4.14094"
                           yFract="0.4906327"
                           z3="9.71706"
                           zFract="0.43731143"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.03208"
                           xFract="0.24076777"
                           y3="4.22613"
                           yFract="0.5007263"
                           z3="8.55634"
                           zFract="0.38507381"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43523"
                           xFract="0.99943483"
                           y3="6.33259"
                           yFract="0.75030687"
                           z3="4.21791"
                           zFract="0.18982493"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33313"
                           xFract="0.75037085"
                           y3="4.23015"
                           yFract="0.50120261"
                           z3="4.1949"
                           zFract="0.18878938"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00137"
                           xFract="0.00016232"
                           y3="0.02356"
                           yFract="0.00279147"
                           z3="6.35172"
                           zFract="0.28585599"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33563"
                           xFract="0.75066706"
                           y3="8.4362"
                           yFract="0.99954976"
                           z3="4.21389"
                           zFract="0.18964401"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10434"
                           xFract="0.24932938"
                           y3="4.21834"
                           yFract="0.49980332"
                           z3="4.15668"
                           zFract="0.18706931"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20687"
                           xFract="0.49844431"
                           y3="2.01785"
                           yFract="0.23908175"
                           z3="8.41927"
                           zFract="0.37890504"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32819"
                           xFract="0.74978555"
                           y3="2.1598"
                           yFract="0.25590047"
                           z3="6.37255"
                           zFract="0.28679343"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.38658"
                           xFract="0.75670379"
                           y3="8.41882"
                           yFract="0.99749052"
                           z3="8.46234"
                           zFract="0.38084338"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39866"
                           xFract="0.9951019"
                           y3="2.12494"
                           yFract="0.25177014"
                           z3="4.22605"
                           zFract="0.19019127"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22893"
                           xFract="0.50105806"
                           y3="6.3094"
                           yFract="0.74755924"
                           z3="4.2664"
                           zFract="0.1920072"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0201"
                           xFract="0.00238152"
                           y3="2.13249"
                           yFract="0.25266469"
                           z3="8.41088"
                           zFract="0.37852745"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.19793"
                           xFract="0.49738507"
                           y3="6.33516"
                           yFract="0.75061137"
                           z3="8.40218"
                           zFract="0.37813591"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11105"
                           xFract="0.25012441"
                           y3="2.16762"
                           yFract="0.25682701"
                           z3="6.32755"
                           zFract="0.28476823"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.04579"
                           xFract="0.24239218"
                           y3="6.26771"
                           yFract="0.74261967"
                           z3="6.44002"
                           zFract="0.28982988"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42508"
                           xFract="0.99823223"
                           y3="6.29459"
                           yFract="0.7458045"
                           z3="8.69718"
                           zFract="0.39141224"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.45486"
                           xFract="0.76479384"
                           y3="4.21691"
                           yFract="0.49963389"
                           z3="8.62649"
                           zFract="0.38823087"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0228"
                           xFract="0.00270142"
                           y3="4.26774"
                           yFract="0.5056564"
                           z3="6.35487"
                           zFract="0.28599775"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.23404"
                           xFract="0.50166351"
                           y3="4.20275"
                           yFract="0.49795616"
                           z3="6.23443"
                           zFract="0.28057741"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24486"
                           xFract="0.5029455"
                           y3="2.11698"
                           yFract="0.25082701"
                           z3="4.19161"
                           zFract="0.18864131"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22008"
                           xFract="0.50000948"
                           y3="8.42987"
                           yFract="0.99879976"
                           z3="6.34072"
                           zFract="0.28536094"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.05304"
                           xFract="0.24325118"
                           y3="8.38884"
                           yFract="0.99393839"
                           z3="8.43838"
                           zFract="0.37976508"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.40553"
                           xFract="0.75894905"
                           y3="6.27693"
                           yFract="0.74371209"
                           z3="6.41858"
                           zFract="0.28886499"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08528"
                           xFract="0.24707109"
                           y3="8.3774"
                           yFract="0.99258294"
                           z3="4.21993"
                           zFract="0.18991584"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.43455"
                           xFract="0.99935427"
                           y3="2.01374"
                           yFract="0.23859479"
                           z3="6.34346"
                           zFract="0.28548425"/>
                     <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="2.1156"
                           xFract="0.25066351"
                           y3="0.09951"
                           yFract="0.01179028"
                           z3="6.33054"
                           zFract="0.28490279"/>
                     <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="8.42165"
                           xFract="0.99782583"
                           y3="0.02551"
                           yFract="0.00302251"
                           z3="4.3158"
                           zFract="0.19423042"/>
                     <atom elementType="O"
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                           x3="0.02633"
                           xFract="0.00311967"
                           y3="0.02523"
                           yFract="0.00298934"
                           z3="8.5357"
                           zFract="0.38414491"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24588389"
                           y3="2.21623"
                           yFract="0.26258649"
                           z3="4.19625"
                           zFract="0.18885014"/>
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                           xFract="0.25003318"
                           y3="2.25157"
                           yFract="0.2667737"
                           z3="8.44231"
                           zFract="0.37994194"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" 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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.09252"
                           xFract="0.48489573"
                           y3="4.12809"
                           yFract="0.48911019"
                           z3="9.80852"
                           zFract="0.44142754"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.02981"
                           xFract="0.24049882"
                           y3="4.22972"
                           yFract="0.50115166"
                           z3="8.56994"
                           zFract="0.38568587"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.4364"
                           xFract="0.99957346"
                           y3="6.33267"
                           yFract="0.75031635"
                           z3="4.21787"
                           zFract="0.18982313"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33279"
                           xFract="0.75033057"
                           y3="4.23028"
                           yFract="0.50121801"
                           z3="4.19218"
                           zFract="0.18866697"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0004"
                           xFract="-0.00004739"
                           y3="0.02611"
                           yFract="0.0030936"
                           z3="6.35657"
                           zFract="0.28607426"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33635"
                           xFract="0.75075237"
                           y3="8.43624"
                           yFract="0.9995545"
                           z3="4.21232"
                           zFract="0.18957336"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10545"
                           xFract="0.2494609"
                           y3="4.21827"
                           yFract="0.49979502"
                           z3="4.16229"
                           zFract="0.18732178"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20252"
                           xFract="0.49792891"
                           y3="2.04225"
                           yFract="0.24197275"
                           z3="8.42542"
                           zFract="0.37918182"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32682"
                           xFract="0.74962322"
                           y3="2.15988"
                           yFract="0.25590995"
                           z3="6.38086"
                           zFract="0.28716742"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3934"
                           xFract="0.75751185"
                           y3="8.41537"
                           yFract="0.99708175"
                           z3="8.46928"
                           zFract="0.38115572"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39851"
                           xFract="0.99508412"
                           y3="2.1242"
                           yFract="0.25168246"
                           z3="4.22554"
                           zFract="0.19016832"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22787"
                           xFract="0.50093246"
                           y3="6.31306"
                           yFract="0.74799289"
                           z3="4.25731"
                           zFract="0.19159811"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.02069"
                           xFract="0.00245142"
                           y3="2.13083"
                           yFract="0.25246801"
                           z3="8.41216"
                           zFract="0.37858506"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.19357"
                           xFract="0.49686848"
                           y3="6.29985"
                           yFract="0.74642773"
                           z3="8.41978"
                           zFract="0.37892799"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11267"
                           xFract="0.25031635"
                           y3="2.17035"
                           yFract="0.25715047"
                           z3="6.33612"
                           zFract="0.28515392"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.03883"
                           xFract="0.24156754"
                           y3="6.26926"
                           yFract="0.74280332"
                           z3="6.44437"
                           zFract="0.29002565"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42249"
                           xFract="0.99792536"
                           y3="6.29682"
                           yFract="0.74606872"
                           z3="8.70076"
                           zFract="0.39157336"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.45567"
                           xFract="0.76488981"
                           y3="4.22177"
                           yFract="0.50020972"
                           z3="8.62409"
                           zFract="0.38812286"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02198"
                           xFract="0.00260427"
                           y3="4.26688"
                           yFract="0.5055545"
                           z3="6.35545"
                           zFract="0.28602385"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.23852"
                           xFract="0.50219431"
                           y3="4.1978"
                           yFract="0.49736967"
                           z3="6.23571"
                           zFract="0.28063501"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24427"
                           xFract="0.50287559"
                           y3="2.11275"
                           yFract="0.25032583"
                           z3="4.18356"
                           zFract="0.18827903"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22331"
                           xFract="0.50039218"
                           y3="8.43117"
                           yFract="0.99895379"
                           z3="6.33001"
                           zFract="0.28487894"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.04715"
                           xFract="0.24255332"
                           y3="8.38305"
                           yFract="0.99325237"
                           z3="8.43803"
                           zFract="0.37974932"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.4041"
                           xFract="0.75877962"
                           y3="6.27699"
                           yFract="0.74371919"
                           z3="6.42268"
                           zFract="0.2890495"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08353"
                           xFract="0.24686374"
                           y3="8.37692"
                           yFract="0.99252607"
                           z3="4.21945"
                           zFract="0.18989424"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.43536"
                           xFract="0.99945024"
                           y3="2.01429"
                           yFract="0.23865995"
                           z3="6.33601"
                           zFract="0.28514896"/>
                     <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="2.13837"
                           xFract="0.25336137"
                           y3="0.10084"
                           yFract="0.01194787"
                           z3="6.3310"
                           zFract="0.28492349"/>
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                           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="8.42204"
                           xFract="0.99787204"
                           y3="0.02499"
                           yFract="0.0029609"
                           z3="4.32891"
                           zFract="0.19482043"/>
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                           xFract="0.00229265"
                           y3="0.02677"
                           yFract="0.0031718"
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                           zFract="0.38427363"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a35 a80" 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>
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               </molecule>
               <molecule id="calculation.position.14">
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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="0.48406398"
                           y3="4.13234"
                           yFract="0.48961374"
                           z3="9.77828"
                           zFract="0.44006661"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.03056"
                           xFract="0.24058768"
                           y3="4.22854"
                           yFract="0.50101185"
                           z3="8.56545"
                           zFract="0.3854838"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43602"
                           xFract="0.99952844"
                           y3="6.33264"
                           yFract="0.7503128"
                           z3="4.21788"
                           zFract="0.18982358"/>
                     <atom elementType="Ni"
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                           x3="6.33291"
                           xFract="0.75034479"
                           y3="4.23024"
                           yFract="0.50121327"
                           z3="4.19308"
                           zFract="0.18870747"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00019"
                           xFract="0.00002251"
                           y3="0.02527"
                           yFract="0.00299408"
                           z3="6.35497"
                           zFract="0.28600225"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33611"
                           xFract="0.75072393"
                           y3="8.43622"
                           yFract="0.99955213"
                           z3="4.21284"
                           zFract="0.18959676"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10508"
                           xFract="0.24941706"
                           y3="4.21829"
                           yFract="0.49979739"
                           z3="4.16043"
                           zFract="0.18723807"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20396"
                           xFract="0.49809953"
                           y3="2.03418"
                           yFract="0.24101659"
                           z3="8.42339"
                           zFract="0.37909046"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32727"
                           xFract="0.74967654"
                           y3="2.15985"
                           yFract="0.2559064"
                           z3="6.37811"
                           zFract="0.28704365"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.39115"
                           xFract="0.75724526"
                           y3="8.41651"
                           yFract="0.99721682"
                           z3="8.46699"
                           zFract="0.38105266"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39856"
                           xFract="0.99509005"
                           y3="2.12444"
                           yFract="0.2517109"
                           z3="4.22571"
                           zFract="0.19017597"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22822"
                           xFract="0.50097393"
                           y3="6.31185"
                           yFract="0.74784953"
                           z3="4.26032"
                           zFract="0.19173357"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.02049"
                           xFract="0.00242773"
                           y3="2.13138"
                           yFract="0.25253318"
                           z3="8.41174"
                           zFract="0.37856616"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.19501"
                           xFract="0.4970391"
                           y3="6.31153"
                           yFract="0.74781161"
                           z3="8.41396"
                           zFract="0.37866607"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11213"
                           xFract="0.25025237"
                           y3="2.16945"
                           yFract="0.25704384"
                           z3="6.33329"
                           zFract="0.28502655"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.04113"
                           xFract="0.24184005"
                           y3="6.26874"
                           yFract="0.74274171"
                           z3="6.44293"
                           zFract="0.28996085"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="8.42335"
                           xFract="0.99802725"
                           y3="6.29608"
                           yFract="0.74598104"
                           z3="8.69957"
                           zFract="0.3915198"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.4554"
                           xFract="0.76485782"
                           y3="4.22016"
                           yFract="0.50001896"
                           z3="8.62488"
                           zFract="0.38815842"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="0.02225"
                           xFract="0.00263626"
                           y3="4.26716"
                           yFract="0.50558768"
                           z3="6.35526"
                           zFract="0.2860153"/>
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                           id="a31"
                           x3="4.23704"
                           xFract="0.50201896"
                           y3="4.19944"
                           yFract="0.49756398"
                           z3="6.23529"
                           zFract="0.28061611"/>
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                           id="a32"
                           x3="4.24447"
                           xFract="0.50289929"
                           y3="2.11415"
                           yFract="0.25049171"
                           z3="4.18622"
                           zFract="0.18839874"/>
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                           id="a33"
                           x3="4.22225"
                           xFract="0.50026659"
                           y3="8.43074"
                           yFract="0.99890284"
                           z3="6.33355"
                           zFract="0.28503825"/>
                     <atom elementType="Zn"
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                           x3="2.0491"
                           xFract="0.24278436"
                           y3="8.38496"
                           yFract="0.99347867"
                           z3="8.43814"
                           zFract="0.37975428"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.40458"
                           xFract="0.75883649"
                           y3="6.27697"
                           yFract="0.74371682"
                           z3="6.42133"
                           zFract="0.28898875"/>
                     <atom elementType="Zn"
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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="2.08411"
                           xFract="0.24693246"
                           y3="8.37708"
                           yFract="0.99254502"
                           z3="4.21961"
                           zFract="0.18990144"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.43509"
                           xFract="0.99941825"
                           y3="2.01411"
                           yFract="0.23863863"
                           z3="6.33847"
                           zFract="0.28525968"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13084"
                           xFract="0.25246919"
                           y3="0.1004"
                           yFract="0.01189573"
                           z3="6.33085"
                           zFract="0.28491674"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.99785664"
                           y3="0.02516"
                           yFract="0.00298104"
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                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.08954"
                           xFract="0.48454265"
                           y3="4.12994"
                           yFract="0.48932938"
                           z3="9.79787"
                           zFract="0.44094824"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.02639"
                           xFract="0.2400936"
                           y3="4.22817"
                           yFract="0.50096801"
                           z3="8.57126"
                           zFract="0.38574527"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.4358"
                           xFract="0.99950237"
                           y3="6.33304"
                           yFract="0.75036019"
                           z3="4.21826"
                           zFract="0.18984068"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33034"
                           xFract="0.75004028"
                           y3="4.23045"
                           yFract="0.50123815"
                           z3="4.19133"
                           zFract="0.18862871"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00015"
                           xFract="0.00001777"
                           y3="0.02243"
                           yFract="0.00265758"
                           z3="6.35448"
                           zFract="0.2859802"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33687"
                           xFract="0.75081398"
                           y3="8.43604"
                           yFract="0.99953081"
                           z3="4.21298"
                           zFract="0.18960306"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10845"
                           xFract="0.24981635"
                           y3="4.21837"
                           yFract="0.49980687"
                           z3="4.16074"
                           zFract="0.18725203"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20261"
                           xFract="0.49793957"
                           y3="2.03555"
                           yFract="0.24117891"
                           z3="8.42478"
                           zFract="0.37915302"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32631"
                           xFract="0.7495628"
                           y3="2.15918"
                           yFract="0.25582701"
                           z3="6.37846"
                           zFract="0.28705941"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.38586"
                           xFract="0.75661848"
                           y3="8.41649"
                           yFract="0.99721445"
                           z3="8.46748"
                           zFract="0.38107471"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39886"
                           xFract="0.99512559"
                           y3="2.1241"
                           yFract="0.25167062"
                           z3="4.22591"
                           zFract="0.19018497"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22821"
                           xFract="0.50097275"
                           y3="6.31078"
                           yFract="0.74772275"
                           z3="4.25679"
                           zFract="0.19157471"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01989"
                           xFract="0.00235664"
                           y3="2.13187"
                           yFract="0.25259123"
                           z3="8.41068"
                           zFract="0.37851845"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.19385"
                           xFract="0.49690166"
                           y3="6.30803"
                           yFract="0.74739692"
                           z3="8.4124"
                           zFract="0.37859586"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11297"
                           xFract="0.2503519"
                           y3="2.16961"
                           yFract="0.2570628"
                           z3="6.33326"
                           zFract="0.2850252"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.04004"
                           xFract="0.2417109"
                           y3="6.26961"
                           yFract="0.74284479"
                           z3="6.44214"
                           zFract="0.28992529"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.42174"
                           xFract="0.99783649"
                           y3="6.29602"
                           yFract="0.74597393"
                           z3="8.70024"
                           zFract="0.39154995"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.45462"
                           xFract="0.7647654"
                           y3="4.22044"
                           yFract="0.50005213"
                           z3="8.62354"
                           zFract="0.38809811"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0227"
                           xFract="0.00268957"
                           y3="4.2672"
                           yFract="0.50559242"
                           z3="6.35453"
                           zFract="0.28598245"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.23707"
                           xFract="0.50202251"
                           y3="4.20084"
                           yFract="0.49772986"
                           z3="6.23763"
                           zFract="0.28072142"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24456"
                           xFract="0.50290995"
                           y3="2.11503"
                           yFract="0.25059597"
                           z3="4.18498"
                           zFract="0.18834293"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22313"
                           xFract="0.50037085"
                           y3="8.42948"
                           yFract="0.99875355"
                           z3="6.33744"
                           zFract="0.28521332"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.05353"
                           xFract="0.24330924"
                           y3="8.38409"
                           yFract="0.99337559"
                           z3="8.43835"
                           zFract="0.37976373"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.40311"
                           xFract="0.75866232"
                           y3="6.27797"
                           yFract="0.74383531"
                           z3="6.42112"
                           zFract="0.2889793"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08311"
                           xFract="0.24681398"
                           y3="8.37751"
                           yFract="0.99259597"
                           z3="4.22043"
                           zFract="0.18993834"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.43516"
                           xFract="0.99942654"
                           y3="2.01607"
                           yFract="0.23887085"
                           z3="6.33945"
                           zFract="0.28530378"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13365"
                           xFract="0.25280213"
                           y3="0.10093"
                           yFract="0.01195853"
                           z3="6.32996"
                           zFract="0.28487669"/>
                     <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="8.42158"
                           xFract="0.99781754"
                           y3="0.02505"
                           yFract="0.00296801"
                           z3="4.32815"
                           zFract="0.19478623"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02112"
                           xFract="0.00250237"
                           y3="0.02765"
                           yFract="0.00327607"
                           z3="8.53708"
                           zFract="0.38420702"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24604147"
                           y3="2.21379"
                           yFract="0.26229739"
                           z3="4.19686"
                           zFract="0.18887759"/>
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                           xFract="0.24945972"
                           y3="2.25171"
                           yFract="0.26679028"
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                           zFract="0.37975563"/>
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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="0.50025592"
                           y3="2.18418"
                           yFract="0.2587891"
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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="0.2500"
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
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                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <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>
                  </crystal>
                  <atomArray>
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                           x3="4.0956"
                           xFract="0.48526066"
                           y3="4.12635"
                           yFract="0.48890403"
                           z3="9.82726"
                           zFract="0.44227093"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.02014"
                           xFract="0.23935308"
                           y3="4.22763"
                           yFract="0.50090403"
                           z3="8.57999"
                           zFract="0.38613816"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43547"
                           xFract="0.99946327"
                           y3="6.33364"
                           yFract="0.75043128"
                           z3="4.21883"
                           zFract="0.18986634"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3265"
                           xFract="0.74958531"
                           y3="4.23078"
                           yFract="0.50127725"
                           z3="4.1887"
                           zFract="0.18851035"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0001"
                           xFract="0.00001185"
                           y3="0.01817"
                           yFract="0.00215284"
                           z3="6.35375"
                           zFract="0.28594734"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3380"
                           xFract="0.75094787"
                           y3="8.43578"
                           yFract="0.9995"
                           z3="4.21319"
                           zFract="0.18961251"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11349"
                           xFract="0.25041351"
                           y3="4.21849"
                           yFract="0.49982109"
                           z3="4.1612"
                           zFract="0.18727273"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20059"
                           xFract="0.49770024"
                           y3="2.03761"
                           yFract="0.24142299"
                           z3="8.42687"
                           zFract="0.37924707"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32486"
                           xFract="0.749391"
                           y3="2.15818"
                           yFract="0.25570853"
                           z3="6.37898"
                           zFract="0.28708281"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.37793"
                           xFract="0.75567891"
                           y3="8.41645"
                           yFract="0.99720972"
                           z3="8.46821"
                           zFract="0.38110756"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39931"
                           xFract="0.99517891"
                           y3="2.12357"
                           yFract="0.25160782"
                           z3="4.22621"
                           zFract="0.19019847"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22819"
                           xFract="0.50097038"
                           y3="6.30917"
                           yFract="0.74753199"
                           z3="4.25148"
                           zFract="0.19133573"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01899"
                           xFract="0.00225"
                           y3="2.13261"
                           yFract="0.25267891"
                           z3="8.40908"
                           zFract="0.37844644"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.19211"
                           xFract="0.4966955"
                           y3="6.30279"
                           yFract="0.74677607"
                           z3="8.41005"
                           zFract="0.3784901"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11421"
                           xFract="0.25049882"
                           y3="2.16986"
                           yFract="0.25709242"
                           z3="6.33323"
                           zFract="0.28502385"/>
                     <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"/>
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                           id="a22"
                           x3="2.0384"
                           xFract="0.24151659"
                           y3="6.2709"
                           yFract="0.74299763"
                           z3="6.44094"
                           zFract="0.28987129"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="8.41932"
                           xFract="0.99754976"
                           y3="6.29593"
                           yFract="0.74596327"
                           z3="8.70125"
                           zFract="0.39159541"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.45346"
                           xFract="0.76462796"
                           y3="4.22085"
                           yFract="0.50010071"
                           z3="8.62152"
                           zFract="0.3880072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="0.02336"
                           xFract="0.00276777"
                           y3="4.26726"
                           yFract="0.50559953"
                           z3="6.35343"
                           zFract="0.28593294"/>
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                           id="a31"
                           x3="4.23711"
                           xFract="0.50202725"
                           y3="4.20294"
                           yFract="0.49797867"
                           z3="6.24115"
                           zFract="0.28087984"/>
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                           id="a32"
                           x3="4.24471"
                           xFract="0.50292773"
                           y3="2.11636"
                           yFract="0.25075355"
                           z3="4.18312"
                           zFract="0.18825923"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22445"
                           xFract="0.50052725"
                           y3="8.42759"
                           yFract="0.99852962"
                           z3="6.34328"
                           zFract="0.28547615"/>
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                           x3="2.06017"
                           xFract="0.24409597"
                           y3="8.38278"
                           yFract="0.99322038"
                           z3="8.43866"
                           zFract="0.37977768"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.4009"
                           xFract="0.75840047"
                           y3="6.27946"
                           yFract="0.74401185"
                           z3="6.42082"
                           zFract="0.2889658"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.08161"
                           xFract="0.24663626"
                           y3="8.37815"
                           yFract="0.9926718"
                           z3="4.22166"
                           zFract="0.1899937"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" 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="4.11019"
                           xFract="0.48698934"
                           y3="4.11751"
                           yFract="0.48785664"
                           z3="9.91131"
                           zFract="0.44605356"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.02077"
                           xFract="0.23942773"
                           y3="4.22628"
                           yFract="0.50074408"
                           z3="8.60865"
                           zFract="0.38742799"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43466"
                           xFract="0.9993673"
                           y3="6.33389"
                           yFract="0.7504609"
                           z3="4.21986"
                           zFract="0.18991269"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31888"
                           xFract="0.74868246"
                           y3="4.2307"
                           yFract="0.50126777"
                           z3="4.18423"
                           zFract="0.18830918"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00058"
                           xFract="0.00006872"
                           y3="0.01195"
                           yFract="0.00141588"
                           z3="6.35574"
                           zFract="0.2860369"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33989"
                           xFract="0.7511718"
                           y3="8.43599"
                           yFract="0.99952488"
                           z3="4.21315"
                           zFract="0.18961071"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12708"
                           xFract="0.2520237"
                           y3="4.21914"
                           yFract="0.4998981"
                           z3="4.1626"
                           zFract="0.18733573"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19449"
                           xFract="0.49697749"
                           y3="2.0434"
                           yFract="0.242109"
                           z3="8.43353"
                           zFract="0.3795468"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32156"
                           xFract="0.7490"
                           y3="2.15628"
                           yFract="0.25548341"
                           z3="6.37763"
                           zFract="0.28702205"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35524"
                           xFract="0.75299052"
                           y3="8.41863"
                           yFract="0.99746801"
                           z3="8.46853"
                           zFract="0.38112196"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40029"
                           xFract="0.99529502"
                           y3="2.1233"
                           yFract="0.25157583"
                           z3="4.22849"
                           zFract="0.19030108"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22792"
                           xFract="0.50093839"
                           y3="6.30572"
                           yFract="0.74712322"
                           z3="4.24013"
                           zFract="0.19082493"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01622"
                           xFract="0.0019218"
                           y3="2.13248"
                           yFract="0.25266351"
                           z3="8.40304"
                           zFract="0.37817462"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18647"
                           xFract="0.49602725"
                           y3="6.28936"
                           yFract="0.74518483"
                           z3="8.40509"
                           zFract="0.37826688"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11728"
                           xFract="0.25086256"
                           y3="2.17155"
                           yFract="0.25729265"
                           z3="6.33147"
                           zFract="0.28494464"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.03278"
                           xFract="0.24085071"
                           y3="6.27387"
                           yFract="0.74334953"
                           z3="6.43636"
                           zFract="0.28966517"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.4121"
                           xFract="0.99669431"
                           y3="6.29733"
                           yFract="0.74612915"
                           z3="8.70336"
                           zFract="0.39169037"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.44893"
                           xFract="0.76409123"
                           y3="4.22064"
                           yFract="0.50007583"
                           z3="8.61488"
                           zFract="0.38770837"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0261"
                           xFract="0.00309242"
                           y3="4.2675"
                           yFract="0.50562796"
                           z3="6.34716"
                           zFract="0.28565077"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.23535"
                           xFract="0.50181872"
                           y3="4.2083"
                           yFract="0.49861374"
                           z3="6.25499"
                           zFract="0.2815027"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24559"
                           xFract="0.50303199"
                           y3="2.11969"
                           yFract="0.2511481"
                           z3="4.18061"
                           zFract="0.18814626"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22655"
                           xFract="0.50077607"
                           y3="8.42198"
                           yFract="0.99786493"
                           z3="6.3580"
                           zFract="0.28613861"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07497"
                           xFract="0.24584953"
                           y3="8.38013"
                           yFract="0.9929064"
                           z3="8.44007"
                           zFract="0.37984113"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.39545"
                           xFract="0.75775474"
                           y3="6.28226"
                           yFract="0.7443436"
                           z3="6.41767"
                           zFract="0.28882403"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.07892"
                           xFract="0.24631754"
                           y3="8.3806"
                           yFract="0.99296209"
                           z3="4.22487"
                           zFract="0.19013816"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.43552"
                           xFract="0.99946919"
                           y3="2.02519"
                           yFract="0.23995142"
                           z3="6.34564"
                           zFract="0.28558236"/>
                     <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="2.14745"
                           xFract="0.2544372"
                           y3="0.10402"
                           yFract="0.01232464"
                           z3="6.32488"
                           zFract="0.28464806"/>
                     <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="8.41966"
                           xFract="0.99759005"
                           y3="0.02459"
                           yFract="0.00291351"
                           z3="4.34645"
                           zFract="0.19560981"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0213"
                           xFract="0.0025237"
                           y3="0.03532"
                           yFract="0.00418483"
                           z3="8.53079"
                           zFract="0.38392394"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24617536"
                           y3="2.21609"
                           yFract="0.26256991"
                           z3="4.20062"
                           zFract="0.1890468"/>
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                           xFract="0.24959716"
                           y3="2.26618"
                           yFract="0.26850474"
                           z3="8.44352"
                           zFract="0.3799964"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5004609"
                           y3="2.20741"
                           yFract="0.26154147"
                           z3="6.39669"
                           zFract="0.28787984"/>
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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="0.74651777"
                           y3="0.03327"
                           yFract="0.00394194"
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                           zFract="0.28827948"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49969668"
                           y3="8.40546"
                           yFract="0.99590758"
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                           zFract="0.19065392"/>
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                           xFract="0.49244194"
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                           yFract="0.99587441"
                           z3="8.54976"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75079384"
                           y3="2.10115"
                           yFract="0.24895142"
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                     <atom elementType="O"
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                           xFract="0.75072275"
                           y3="2.13452"
                           yFract="0.25290521"
                           z3="8.50029"
                           zFract="0.38255131"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="0.02158"
                           xFract="0.00255687"
                           y3="6.50719"
                           yFract="0.77099408"
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                           zFract="0.28074212"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.19085"
                           xFract="0.25957938"
                           y3="4.19495"
                           yFract="0.49703199"
                           z3="6.07261"
                           zFract="0.27329478"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99265047"
                           y3="4.22745"
                           yFract="0.5008827"
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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="0.4873827"
                           y3="4.11531"
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                           z3="9.94508"
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                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           xFract="0.24150829"
                           y3="4.22591"
                           yFract="0.50070024"
                           z3="8.62361"
                           zFract="0.38810126"/>
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                           xFract="0.99934479"
                           y3="6.33264"
                           yFract="0.7503128"
                           z3="4.21972"
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                           xFract="0.74869431"
                           y3="4.22972"
                           yFract="0.50115166"
                           z3="4.1853"
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00015995"
                           y3="0.01503"
                           yFract="0.00178081"
                           z3="6.36035"
                           zFract="0.28624437"/>
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                           x3="6.33941"
                           xFract="0.75111493"
                           y3="8.43699"
                           yFract="0.99964336"
                           z3="4.21252"
                           zFract="0.18958236"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.21968"
                           yFract="0.49996209"
                           z3="4.16324"
                           zFract="0.18736454"/>
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                           xFract="0.49665284"
                           y3="2.04563"
                           yFract="0.24237322"
                           z3="8.43683"
                           zFract="0.37969532"/>
                     <atom elementType="Mg"
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                           x3="6.32103"
                           xFract="0.7489372"
                           y3="2.15644"
                           yFract="0.25550237"
                           z3="6.37445"
                           zFract="0.28687894"/>
                     <atom elementType="Mg"
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                           x3="6.34611"
                           xFract="0.75190877"
                           y3="8.42162"
                           yFract="0.99782227"
                           z3="8.46699"
                           zFract="0.38105266"/>
                     <atom elementType="Mg"
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                           y3="2.12433"
                           yFract="0.25169787"
                           z3="4.23075"
                           zFract="0.19040279"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="6.3054"
                           yFract="0.74708531"
                           z3="4.23911"
                           zFract="0.19077903"/>
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                           xFract="0.00176777"
                           y3="2.13033"
                           yFract="0.25240877"
                           z3="8.39923"
                           zFract="0.37800315"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49568365"
                           y3="6.2854"
                           yFract="0.74471564"
                           z3="8.40473"
                           zFract="0.37825068"/>
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                           xFract="0.25095379"
                           y3="2.17315"
                           yFract="0.25748223"
                           z3="6.32922"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="6.27438"
                           yFract="0.74340995"
                           z3="6.43343"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="2.1100"
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                           yFract="0.74637678"
                           z3="8.7035"
                           zFract="0.39169667"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.76374408"
                           y3="4.21926"
                           yFract="0.49991232"
                           z3="8.6114"
                           zFract="0.38755176"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00331635"
                           y3="4.26766"
                           yFract="0.50564692"
                           z3="6.34172"
                           zFract="0.28540594"/>
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                           xFract="0.50152962"
                           y3="4.20986"
                           yFract="0.49879858"
                           z3="6.26407"
                           zFract="0.28191134"/>
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                           xFract="0.50312559"
                           y3="2.1206"
                           yFract="0.25125592"
                           z3="4.18224"
                           zFract="0.18821962"/>
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                           xFract="0.50069076"
                           y3="8.41954"
                           yFract="0.99757583"
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                           zFract="0.28632133"/>
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                           xFract="0.24609123"
                           y3="8.38007"
                           yFract="0.99289929"
                           z3="8.44112"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
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                     <bond atomRefs2="a29 a70" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
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                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.11359"
                           xFract="0.48739218"
                           y3="4.1151"
                           yFract="0.48757109"
                           z3="9.97717"
                           zFract="0.44901755"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.04033"
                           xFract="0.24174526"
                           y3="4.22586"
                           yFract="0.50069431"
                           z3="8.63467"
                           zFract="0.38859901"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.4343"
                           xFract="0.99932464"
                           y3="6.33191"
                           yFract="0.7502263"
                           z3="4.21957"
                           zFract="0.18989964"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32048"
                           xFract="0.74887204"
                           y3="4.22884"
                           yFract="0.50104739"
                           z3="4.18924"
                           zFract="0.18853465"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00176"
                           xFract="0.00020853"
                           y3="0.01782"
                           yFract="0.00211137"
                           z3="6.36502"
                           zFract="0.28645455"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33819"
                           xFract="0.75097038"
                           y3="8.43788"
                           yFract="0.99974882"
                           z3="4.21142"
                           zFract="0.18953285"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13347"
                           xFract="0.25278081"
                           y3="4.22039"
                           yFract="0.50004621"
                           z3="4.16221"
                           zFract="0.18731818"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18999"
                           xFract="0.49644431"
                           y3="2.04839"
                           yFract="0.24270024"
                           z3="8.44161"
                           zFract="0.37991044"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32069"
                           xFract="0.74889692"
                           y3="2.15854"
                           yFract="0.25575118"
                           z3="6.37088"
                           zFract="0.28671827"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34121"
                           xFract="0.7513282"
                           y3="8.42527"
                           yFract="0.99825474"
                           z3="8.46394"
                           zFract="0.38091539"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40027"
                           xFract="0.99529265"
                           y3="2.1253"
                           yFract="0.2518128"
                           z3="4.23262"
                           zFract="0.19048695"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22725"
                           xFract="0.500859"
                           y3="6.30611"
                           yFract="0.74716943"
                           z3="4.24376"
                           zFract="0.1909883"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01515"
                           xFract="0.00179502"
                           y3="2.13148"
                           yFract="0.25254502"
                           z3="8.39686"
                           zFract="0.37789649"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18165"
                           xFract="0.49545616"
                           y3="6.28223"
                           yFract="0.74434005"
                           z3="8.41303"
                           zFract="0.37862421"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11856"
                           xFract="0.25101422"
                           y3="2.17575"
                           yFract="0.25779028"
                           z3="6.32859"
                           zFract="0.28481503"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02532"
                           xFract="0.23996682"
                           y3="6.27345"
                           yFract="0.74329976"
                           z3="6.4321"
                           zFract="0.28947345"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40749"
                           xFract="0.9961481"
                           y3="6.30017"
                           yFract="0.74646564"
                           z3="8.70138"
                           zFract="0.39160126"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.44281"
                           xFract="0.76336611"
                           y3="4.21752"
                           yFract="0.49970616"
                           z3="8.60868"
                           zFract="0.38742934"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03114"
                           xFract="0.00368957"
                           y3="4.26821"
                           yFract="0.50571209"
                           z3="6.33668"
                           zFract="0.28517912"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.23082"
                           xFract="0.50128199"
                           y3="4.20808"
                           yFract="0.49858768"
                           z3="6.27479"
                           zFract="0.28239379"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24727"
                           xFract="0.50323104"
                           y3="2.12044"
                           yFract="0.25123697"
                           z3="4.18602"
                           zFract="0.18838974"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22323"
                           xFract="0.5003827"
                           y3="8.41781"
                           yFract="0.99737085"
                           z3="6.36132"
                           zFract="0.28628803"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07404"
                           xFract="0.24573934"
                           y3="8.38048"
                           yFract="0.99294787"
                           z3="8.44217"
                           zFract="0.37993564"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.39452"
                           xFract="0.75764455"
                           y3="6.28076"
                           yFract="0.74416588"
                           z3="6.41066"
                           zFract="0.28850855"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08092"
                           xFract="0.2465545"
                           y3="8.3837"
                           yFract="0.99332938"
                           z3="4.2255"
                           zFract="0.19016652"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.43614"
                           xFract="0.99954265"
                           y3="2.02424"
                           yFract="0.23983886"
                           z3="6.34783"
                           zFract="0.28568092"/>
                     <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="2.14777"
                           xFract="0.25447512"
                           y3="0.10649"
                           yFract="0.0126173"
                           z3="6.32365"
                           zFract="0.28459271"/>
                     <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="8.41899"
                           xFract="0.99751066"
                           y3="0.02548"
                           yFract="0.00301896"
                           z3="4.35017"
                           zFract="0.19577723"/>
                     <atom elementType="O"
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                           xFract="0.00338389"
                           y3="0.03768"
                           yFract="0.00446445"
                           z3="8.51857"
                           zFract="0.38337399"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2463519"
                           y3="2.21976"
                           yFract="0.26300474"
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                           yFract="0.26939929"
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                           zFract="0.3805369"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50051185"
                           y3="2.20684"
                           yFract="0.26147393"
                           z3="6.40566"
                           zFract="0.28828353"/>
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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="0.74619668"
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                           yFract="0.00380332"
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                           zFract="0.28833168"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49994905"
                           y3="8.40181"
                           yFract="0.99547512"
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                           zFract="0.19114626"/>
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                           xFract="0.49265403"
                           y3="8.40069"
                           yFract="0.99534242"
                           z3="8.54325"
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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="6.33632"
                           xFract="0.75074882"
                           y3="2.10112"
                           yFract="0.24894787"
                           z3="4.27976"
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                           x3="6.33316"
                           xFract="0.75037441"
                           y3="2.14686"
                           yFract="0.2543673"
                           z3="8.50395"
                           zFract="0.38271602"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.23">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.1619"
                           yFract="0.25614929"
                           z3="6.36668"
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                           y3="2.1792"
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                           yFract="0.7500"
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                           y3="4.20435"
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
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                     <bond atomRefs2="a40 a70" order="S"/>
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                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.10872"
                           xFract="0.48681517"
                           y3="4.11858"
                           yFract="0.48798341"
                           z3="10.01816"
                           zFract="0.45086229"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.03285"
                           xFract="0.240859"
                           y3="4.22571"
                           yFract="0.50067654"
                           z3="8.65004"
                           zFract="0.38929073"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43391"
                           xFract="0.99927844"
                           y3="6.33213"
                           yFract="0.75025237"
                           z3="4.21941"
                           zFract="0.18989244"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32223"
                           xFract="0.74907938"
                           y3="4.22815"
                           yFract="0.50096564"
                           z3="4.19683"
                           zFract="0.18887624"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00174"
                           xFract="0.00020616"
                           y3="0.02063"
                           yFract="0.00244431"
                           z3="6.37006"
                           zFract="0.28668137"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33619"
                           xFract="0.75073341"
                           y3="8.43867"
                           yFract="0.99984242"
                           z3="4.21004"
                           zFract="0.18947075"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13418"
                           xFract="0.25286493"
                           y3="4.2216"
                           yFract="0.50018957"
                           z3="4.15862"
                           zFract="0.18715662"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18841"
                           xFract="0.49625711"
                           y3="2.05339"
                           yFract="0.24329265"
                           z3="8.45151"
                           zFract="0.38035599"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32013"
                           xFract="0.74883057"
                           y3="2.16294"
                           yFract="0.25627251"
                           z3="6.36599"
                           zFract="0.2864982"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33698"
                           xFract="0.75082701"
                           y3="8.43088"
                           yFract="0.99891943"
                           z3="8.45751"
                           zFract="0.38062601"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40022"
                           xFract="0.99528673"
                           y3="2.12615"
                           yFract="0.25191351"
                           z3="4.23459"
                           zFract="0.19057561"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22662"
                           xFract="0.50078436"
                           y3="6.30693"
                           yFract="0.74726659"
                           z3="4.2568"
                           zFract="0.19157516"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01705"
                           xFract="0.00202014"
                           y3="2.13712"
                           yFract="0.25321327"
                           z3="8.39457"
                           zFract="0.37779343"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18011"
                           xFract="0.4952737"
                           y3="6.27824"
                           yFract="0.7438673"
                           z3="8.43386"
                           zFract="0.37956166"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11949"
                           xFract="0.25112441"
                           y3="2.18008"
                           yFract="0.25830332"
                           z3="6.32999"
                           zFract="0.28487804"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.01859"
                           xFract="0.23916943"
                           y3="6.2705"
                           yFract="0.74295024"
                           z3="6.43246"
                           zFract="0.28948965"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40656"
                           xFract="0.99603791"
                           y3="6.29938"
                           yFract="0.74637204"
                           z3="8.6957"
                           zFract="0.39134563"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.43666"
                           xFract="0.76263744"
                           y3="4.21492"
                           yFract="0.4993981"
                           z3="8.60555"
                           zFract="0.38728848"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03775"
                           xFract="0.00447275"
                           y3="4.26947"
                           yFract="0.50586137"
                           z3="6.32969"
                           zFract="0.28486454"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22801"
                           xFract="0.50094905"
                           y3="4.20335"
                           yFract="0.49802725"
                           z3="6.2931"
                           zFract="0.28321782"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24859"
                           xFract="0.50338744"
                           y3="2.1196"
                           yFract="0.25113744"
                           z3="4.19358"
                           zFract="0.18872997"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21749"
                           xFract="0.49970261"
                           y3="8.41506"
                           yFract="0.99704502"
                           z3="6.35773"
                           zFract="0.28612646"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06717"
                           xFract="0.24492536"
                           y3="8.38125"
                           yFract="0.9930391"
                           z3="8.44345"
                           zFract="0.37999325"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.39595"
                           xFract="0.75781398"
                           y3="6.27875"
                           yFract="0.74392773"
                           z3="6.40588"
                           zFract="0.28829343"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08401"
                           xFract="0.24692062"
                           y3="8.38609"
                           yFract="0.99361256"
                           z3="4.22377"
                           zFract="0.19008866"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.43754"
                           xFract="0.99970853"
                           y3="2.02141"
                           yFract="0.23950355"
                           z3="6.34597"
                           zFract="0.28559721"/>
                     <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="2.14208"
                           xFract="0.25380095"
                           y3="0.10975"
                           yFract="0.01300355"
                           z3="6.32597"
                           zFract="0.28469712"/>
                     <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="8.41929"
                           xFract="0.99754621"
                           y3="0.02732"
                           yFract="0.00323697"
                           z3="4.34962"
                           zFract="0.19575248"/>
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                           x3="0.03299"
                           xFract="0.00390877"
                           y3="0.03745"
                           yFract="0.0044372"
                           z3="8.50624"
                           zFract="0.38281908"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24654147"
                           y3="2.22274"
                           yFract="0.26335782"
                           z3="4.2015"
                           zFract="0.18908641"/>
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                           xFract="0.25147156"
                           y3="2.27526"
                           yFract="0.26958057"
                           z3="8.46881"
                           zFract="0.38113456"/>
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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="0.50046682"
                           y3="2.19862"
                           yFract="0.2605"
                           z3="6.41365"
                           zFract="0.28864311"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74629028"
                           y3="0.03227"
                           yFract="0.00382346"
                           z3="6.41105"
                           zFract="0.2885261"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50001422"
                           y3="8.39787"
                           yFract="0.99500829"
                           z3="4.26959"
                           zFract="0.19215077"/>
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                           x3="4.16373"
                           xFract="0.49333294"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           x3="4.10005"
                           xFract="0.48578791"
                           y3="4.12403"
                           yFract="0.48862915"
                           z3="10.04817"
                           zFract="0.45221287"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.03682"
                           xFract="0.24132938"
                           y3="4.22369"
                           yFract="0.5004372"
                           z3="8.66297"
                           zFract="0.38987264"/>
                     <atom elementType="Ni"
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                           x3="8.43318"
                           xFract="0.99919194"
                           y3="6.33634"
                           yFract="0.75075118"
                           z3="4.21968"
                           zFract="0.18990459"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31602"
                           xFract="0.7483436"
                           y3="4.23044"
                           yFract="0.50123697"
                           z3="4.19716"
                           zFract="0.18889109"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00004"
                           xFract="0.00000474"
                           y3="0.0172"
                           yFract="0.00203791"
                           z3="6.36234"
                           zFract="0.28633393"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33704"
                           xFract="0.75083412"
                           y3="8.43687"
                           yFract="0.99962915"
                           z3="4.21262"
                           zFract="0.18958686"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13559"
                           xFract="0.25303199"
                           y3="4.2217"
                           yFract="0.50020142"
                           z3="4.15417"
                           zFract="0.18695635"/>
                     <atom elementType="Ni"
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                           x3="4.18964"
                           xFract="0.49640284"
                           y3="2.05725"
                           yFract="0.24375"
                           z3="8.46209"
                           zFract="0.38083213"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31918"
                           xFract="0.74871801"
                           y3="2.16294"
                           yFract="0.25627251"
                           z3="6.36874"
                           zFract="0.28662196"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3365"
                           xFract="0.75077014"
                           y3="8.43062"
                           yFract="0.99888863"
                           z3="8.45251"
                           zFract="0.38040099"/>
                     <atom elementType="Mg"
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                           x3="8.40164"
                           xFract="0.99545498"
                           y3="2.12405"
                           yFract="0.25166469"
                           z3="4.23261"
                           zFract="0.1904865"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22603"
                           xFract="0.50071445"
                           y3="6.3026"
                           yFract="0.74675355"
                           z3="4.26893"
                           zFract="0.19212106"/>
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                           xFract="0.00229621"
                           y3="2.14502"
                           yFract="0.25414929"
                           z3="8.39508"
                           zFract="0.37781638"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49558175"
                           y3="6.2773"
                           yFract="0.74375592"
                           z3="8.44909"
                           zFract="0.38024707"/>
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                           xFract="0.25133886"
                           y3="2.17962"
                           yFract="0.25824882"
                           z3="6.33589"
                           zFract="0.28514356"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.23934597"
                           y3="6.26728"
                           yFract="0.74256872"
                           z3="6.43859"
                           zFract="0.28976553"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99593246"
                           y3="6.29488"
                           yFract="0.74583886"
                           z3="8.69029"
                           zFract="0.39110216"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.42915"
                           xFract="0.76174763"
                           y3="4.21538"
                           yFract="0.49945261"
                           z3="8.60683"
                           zFract="0.38734608"/>
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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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                           xFract="0.00518128"
                           y3="4.27025"
                           yFract="0.50595379"
                           z3="6.32883"
                           zFract="0.28482583"/>
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                           xFract="0.50089455"
                           y3="4.20369"
                           yFract="0.49806754"
                           z3="6.30272"
                           zFract="0.28365077"/>
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                           xFract="0.50336374"
                           y3="2.12016"
                           yFract="0.25120379"
                           z3="4.19698"
                           zFract="0.18888299"/>
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                           x3="4.21382"
                           xFract="0.49926777"
                           y3="8.41148"
                           yFract="0.99662085"
                           z3="6.36269"
                           zFract="0.28634968"/>
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                           xFract="0.24537085"
                           y3="8.38055"
                           yFract="0.99295616"
                           z3="8.44245"
                           zFract="0.37994824"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
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                           z3="0.0000"
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
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                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.08884"
                           xFract="0.48445972"
                           y3="4.13108"
                           yFract="0.48946445"
                           z3="10.08698"
                           zFract="0.4539595"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.04194"
                           xFract="0.24193602"
                           y3="4.22108"
                           yFract="0.50012796"
                           z3="8.67968"
                           zFract="0.39062466"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43223"
                           xFract="0.99907938"
                           y3="6.34179"
                           yFract="0.75139692"
                           z3="4.22003"
                           zFract="0.18992034"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3080"
                           xFract="0.74739336"
                           y3="4.23339"
                           yFract="0.50158649"
                           z3="4.19758"
                           zFract="0.18890999"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00216"
                           xFract="-0.00025592"
                           y3="0.01277"
                           yFract="0.00151303"
                           z3="6.35237"
                           zFract="0.28588524"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33815"
                           xFract="0.75096564"
                           y3="8.43454"
                           yFract="0.99935308"
                           z3="4.21595"
                           zFract="0.18973672"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13742"
                           xFract="0.25324882"
                           y3="4.22183"
                           yFract="0.50021682"
                           z3="4.14842"
                           zFract="0.18669757"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19124"
                           xFract="0.49659242"
                           y3="2.06224"
                           yFract="0.24434123"
                           z3="8.47577"
                           zFract="0.38144779"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31795"
                           xFract="0.74857227"
                           y3="2.16295"
                           yFract="0.2562737"
                           z3="6.37229"
                           zFract="0.28678173"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33588"
                           xFract="0.75069668"
                           y3="8.43029"
                           yFract="0.99884953"
                           z3="8.44604"
                           zFract="0.38010981"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40347"
                           xFract="0.9956718"
                           y3="2.12132"
                           yFract="0.25134123"
                           z3="4.23007"
                           zFract="0.19037219"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22526"
                           xFract="0.50062322"
                           y3="6.29699"
                           yFract="0.74608886"
                           z3="4.2846"
                           zFract="0.19282628"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0224"
                           xFract="0.00265403"
                           y3="2.15524"
                           yFract="0.25536019"
                           z3="8.39574"
                           zFract="0.37784608"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18608"
                           xFract="0.49598104"
                           y3="6.27609"
                           yFract="0.74361256"
                           z3="8.4688"
                           zFract="0.38113411"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12364"
                           xFract="0.25161611"
                           y3="2.17903"
                           yFract="0.25817891"
                           z3="6.34353"
                           zFract="0.2854874"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02201"
                           xFract="0.23957464"
                           y3="6.26311"
                           yFract="0.74207464"
                           z3="6.44652"
                           zFract="0.29012241"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40451"
                           xFract="0.99579502"
                           y3="6.28906"
                           yFract="0.74514929"
                           z3="8.68329"
                           zFract="0.39078713"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.41944"
                           xFract="0.76059716"
                           y3="4.21599"
                           yFract="0.49952488"
                           z3="8.60849"
                           zFract="0.38742079"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.05146"
                           xFract="0.00609716"
                           y3="4.27127"
                           yFract="0.50607464"
                           z3="6.32771"
                           zFract="0.28477543"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22694"
                           xFract="0.50082227"
                           y3="4.20413"
                           yFract="0.49811967"
                           z3="6.31516"
                           zFract="0.28421062"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24812"
                           xFract="0.50333175"
                           y3="2.12087"
                           yFract="0.25128791"
                           z3="4.20137"
                           zFract="0.18908056"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20909"
                           xFract="0.49870735"
                           y3="8.40684"
                           yFract="0.99607109"
                           z3="6.3691"
                           zFract="0.28663816"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0758"
                           xFract="0.24594787"
                           y3="8.37965"
                           yFract="0.99284953"
                           z3="8.44115"
                           zFract="0.37988974"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.38997"
                           xFract="0.75710545"
                           y3="6.28335"
                           yFract="0.74447275"
                           z3="6.4123"
                           zFract="0.28858236"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08513"
                           xFract="0.24705332"
                           y3="8.38823"
                           yFract="0.99386611"
                           z3="4.22152"
                           zFract="0.1899874"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.00127"
                           xFract="0.00015047"
                           y3="2.02374"
                           yFract="0.23977962"
                           z3="6.34759"
                           zFract="0.28567012"/>
                     <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="2.11928"
                           xFract="0.25109953"
                           y3="0.11671"
                           yFract="0.0138282"
                           z3="6.33616"
                           zFract="0.28515572"/>
                     <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="8.42144"
                           xFract="0.99780095"
                           y3="0.02787"
                           yFract="0.00330213"
                           z3="4.34745"
                           zFract="0.19565482"/>
                     <atom elementType="O"
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                           x3="0.02008"
                           xFract="0.00237915"
                           y3="0.04016"
                           yFract="0.00475829"
                           z3="8.49274"
                           zFract="0.38221152"/>
                     <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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                           x3="2.08336"
                           xFract="0.2468436"
                           y3="2.22631"
                           yFract="0.26378081"
                           z3="4.1987"
                           zFract="0.1889604"/>
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                           x3="2.12004"
                           xFract="0.25118957"
                           y3="2.2682"
                           yFract="0.26874408"
                           z3="8.48727"
                           zFract="0.38196535"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.22079"
                           xFract="0.5000936"
                           y3="2.18754"
                           yFract="0.2591872"
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                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.09024"
                           xFract="0.48462559"
                           y3="4.12981"
                           yFract="0.48931398"
                           z3="10.07654"
                           zFract="0.45348965"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.04169"
                           xFract="0.2419064"
                           y3="4.22218"
                           yFract="0.50025829"
                           z3="8.67535"
                           zFract="0.39042979"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43303"
                           xFract="0.99917417"
                           y3="6.33826"
                           yFract="0.75097867"
                           z3="4.2199"
                           zFract="0.18991449"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31466"
                           xFract="0.74818246"
                           y3="4.23076"
                           yFract="0.50127488"
                           z3="4.19782"
                           zFract="0.18892079"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0008"
                           xFract="-0.00009479"
                           y3="0.02028"
                           yFract="0.00240284"
                           z3="6.35811"
                           zFract="0.28614356"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33676"
                           xFract="0.75080095"
                           y3="8.43645"
                           yFract="0.99957938"
                           z3="4.2152"
                           zFract="0.18970297"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13556"
                           xFract="0.25302844"
                           y3="4.22155"
                           yFract="0.50018365"
                           z3="4.15252"
                           zFract="0.18688209"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19153"
                           xFract="0.49662678"
                           y3="2.06083"
                           yFract="0.24417417"
                           z3="8.47146"
                           zFract="0.38125383"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31923"
                           xFract="0.74872393"
                           y3="2.16178"
                           yFract="0.25613507"
                           z3="6.37237"
                           zFract="0.28678533"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33839"
                           xFract="0.75099408"
                           y3="8.43027"
                           yFract="0.99884716"
                           z3="8.45007"
                           zFract="0.38029118"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40229"
                           xFract="0.99553199"
                           y3="2.12372"
                           yFract="0.25162559"
                           z3="4.23149"
                           zFract="0.19043609"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22487"
                           xFract="0.50057701"
                           y3="6.29939"
                           yFract="0.74637322"
                           z3="4.2772"
                           zFract="0.19249325"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.02019"
                           xFract="0.00239218"
                           y3="2.14897"
                           yFract="0.2546173"
                           z3="8.39586"
                           zFract="0.37785149"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18527"
                           xFract="0.49588507"
                           y3="6.2767"
                           yFract="0.74368483"
                           z3="8.46018"
                           zFract="0.38074617"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12234"
                           xFract="0.25146209"
                           y3="2.17887"
                           yFract="0.25815995"
                           z3="6.34149"
                           zFract="0.28539559"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02298"
                           xFract="0.23968957"
                           y3="6.26414"
                           yFract="0.74219668"
                           z3="6.44599"
                           zFract="0.29009856"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40562"
                           xFract="0.99592654"
                           y3="6.29069"
                           yFract="0.74534242"
                           z3="8.68583"
                           zFract="0.39090144"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.42139"
                           xFract="0.7608282"
                           y3="4.2154"
                           yFract="0.49945498"
                           z3="8.60884"
                           zFract="0.38743654"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.04784"
                           xFract="0.00566825"
                           y3="4.27005"
                           yFract="0.50593009"
                           z3="6.32704"
                           zFract="0.28474527"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22675"
                           xFract="0.50079976"
                           y3="4.20297"
                           yFract="0.49798223"
                           z3="6.31044"
                           zFract="0.2839982"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24817"
                           xFract="0.50333768"
                           y3="2.11996"
                           yFract="0.25118009"
                           z3="4.19939"
                           zFract="0.18899145"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21067"
                           xFract="0.49889455"
                           y3="8.40909"
                           yFract="0.99633768"
                           z3="6.37044"
                           zFract="0.28669847"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07215"
                           xFract="0.2455154"
                           y3="8.3799"
                           yFract="0.99287915"
                           z3="8.44173"
                           zFract="0.37991584"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.39099"
                           xFract="0.7572263"
                           y3="6.28155"
                           yFract="0.74425948"
                           z3="6.41265"
                           zFract="0.28859811"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08568"
                           xFract="0.24711848"
                           y3="8.38722"
                           yFract="0.99374645"
                           z3="4.22306"
                           zFract="0.19005671"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00036"
                           xFract="0.00004265"
                           y3="2.02194"
                           yFract="0.23956635"
                           z3="6.3469"
                           zFract="0.28563906"/>
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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="2.12328"
                           xFract="0.25157346"
                           y3="0.11427"
                           yFract="0.0135391"
                           z3="6.33384"
                           zFract="0.28505131"/>
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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="8.42137"
                           xFract="0.99779265"
                           y3="0.0274"
                           yFract="0.00324645"
                           z3="4.34589"
                           zFract="0.19558461"/>
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                           x3="0.02248"
                           xFract="0.00266351"
                           y3="0.03857"
                           yFract="0.00456991"
                           z3="8.49569"
                           zFract="0.38234428"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.48358768"
                           y3="4.13462"
                           yFract="0.48988389"
                           z3="10.09674"
                           zFract="0.45439874"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.04641"
                           xFract="0.24246564"
                           y3="4.22154"
                           yFract="0.50018246"
                           z3="8.68434"
                           zFract="0.39083438"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43354"
                           xFract="0.9992346"
                           y3="6.33734"
                           yFract="0.75086967"
                           z3="4.22001"
                           zFract="0.18991944"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31866"
                           xFract="0.7486564"
                           y3="4.22896"
                           yFract="0.50106161"
                           z3="4.19869"
                           zFract="0.18895995"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00055"
                           xFract="-0.00006517"
                           y3="0.02943"
                           yFract="0.00348697"
                           z3="6.35846"
                           zFract="0.28615932"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33534"
                           xFract="0.7506327"
                           y3="8.43757"
                           yFract="0.99971209"
                           z3="4.21718"
                           zFract="0.18979208"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13403"
                           xFract="0.25284716"
                           y3="4.22117"
                           yFract="0.50013863"
                           z3="4.15415"
                           zFract="0.18695545"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19368"
                           xFract="0.49688152"
                           y3="2.0633"
                           yFract="0.24446682"
                           z3="8.47743"
                           zFract="0.3815225"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3203"
                           xFract="0.74885071"
                           y3="2.15966"
                           yFract="0.25588389"
                           z3="6.3761"
                           zFract="0.2869532"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34231"
                           xFract="0.75145853"
                           y3="8.42989"
                           yFract="0.99880213"
                           z3="8.45086"
                           zFract="0.38032673"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40198"
                           xFract="0.99549526"
                           y3="2.12533"
                           yFract="0.25181635"
                           z3="4.23149"
                           zFract="0.19043609"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22339"
                           xFract="0.50040166"
                           y3="6.29809"
                           yFract="0.74621919"
                           z3="4.27958"
                           zFract="0.19260036"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01923"
                           xFract="0.00227844"
                           y3="2.14789"
                           yFract="0.25448934"
                           z3="8.39675"
                           zFract="0.37789154"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18718"
                           xFract="0.49611137"
                           y3="6.27657"
                           yFract="0.74366943"
                           z3="8.46442"
                           zFract="0.38093699"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12234"
                           xFract="0.25146209"
                           y3="2.17799"
                           yFract="0.25805569"
                           z3="6.34548"
                           zFract="0.28557516"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02669"
                           xFract="0.24012915"
                           y3="6.26179"
                           yFract="0.74191825"
                           z3="6.45302"
                           zFract="0.29041494"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40646"
                           xFract="0.99602607"
                           y3="6.28776"
                           yFract="0.74499526"
                           z3="8.68338"
                           zFract="0.39079118"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.41513"
                           xFract="0.76008649"
                           y3="4.21494"
                           yFract="0.49940047"
                           z3="8.61113"
                           zFract="0.3875396"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="0.04906"
                           xFract="0.0058128"
                           y3="4.26887"
                           yFract="0.50579028"
                           z3="6.32469"
                           zFract="0.28463951"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2258"
                           xFract="0.5006872"
                           y3="4.2013"
                           yFract="0.49778436"
                           z3="6.31444"
                           zFract="0.28417822"/>
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                           id="a32"
                           x3="4.24799"
                           xFract="0.50331635"
                           y3="2.11902"
                           yFract="0.25106872"
                           z3="4.20023"
                           zFract="0.18902925"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20876"
                           xFract="0.49866825"
                           y3="8.4085"
                           yFract="0.99626777"
                           z3="6.37933"
                           zFract="0.28709856"/>
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                           x3="2.07043"
                           xFract="0.24531161"
                           y3="8.37943"
                           yFract="0.99282346"
                           z3="8.44149"
                           zFract="0.37990504"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.38945"
                           xFract="0.75704384"
                           y3="6.2809"
                           yFract="0.74418246"
                           z3="6.41695"
                           zFract="0.28879163"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08731"
                           xFract="0.24731161"
                           y3="8.38662"
                           yFract="0.99367536"
                           z3="4.22459"
                           zFract="0.19012556"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00084"
                           xFract="0.00009953"
                           y3="2.0200"
                           yFract="0.23933649"
                           z3="6.34658"
                           zFract="0.28562466"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11758"
                           xFract="0.2508981"
                           y3="0.11379"
                           yFract="0.01348223"
                           z3="6.33544"
                           zFract="0.28512331"/>
                     <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="8.42246"
                           xFract="0.9979218"
                           y3="0.02686"
                           yFract="0.00318246"
                           z3="4.34182"
                           zFract="0.19540144"/>
                     <atom elementType="O"
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                           x3="0.0195"
                           xFract="0.00231043"
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                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.07534"
                           xFract="0.48286019"
                           y3="4.13833"
                           yFract="0.49032346"
                           z3="10.10099"
                           zFract="0.45459001"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.04603"
                           xFract="0.24242062"
                           y3="4.2221"
                           yFract="0.50024882"
                           z3="8.68846"
                           zFract="0.3910198"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43382"
                           xFract="0.99926777"
                           y3="6.33683"
                           yFract="0.75080924"
                           z3="4.22051"
                           zFract="0.18994194"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32047"
                           xFract="0.74887085"
                           y3="4.22824"
                           yFract="0.5009763"
                           z3="4.19945"
                           zFract="0.18899415"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00037"
                           xFract="-0.00004384"
                           y3="0.03076"
                           yFract="0.00364455"
                           z3="6.35864"
                           zFract="0.28616742"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33444"
                           xFract="0.75052607"
                           y3="8.43798"
                           yFract="0.99976066"
                           z3="4.2180"
                           zFract="0.18982898"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13296"
                           xFract="0.25272038"
                           y3="4.22094"
                           yFract="0.50011137"
                           z3="4.15409"
                           zFract="0.18695275"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.1946"
                           xFract="0.49699052"
                           y3="2.06426"
                           yFract="0.24458057"
                           z3="8.48022"
                           zFract="0.38164806"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32037"
                           xFract="0.748859"
                           y3="2.15923"
                           yFract="0.25583294"
                           z3="6.37765"
                           zFract="0.28702295"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34472"
                           xFract="0.75174408"
                           y3="8.42943"
                           yFract="0.99874763"
                           z3="8.45197"
                           zFract="0.38037669"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40177"
                           xFract="0.99547038"
                           y3="2.12625"
                           yFract="0.25192536"
                           z3="4.23138"
                           zFract="0.19043114"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22291"
                           xFract="0.50034479"
                           y3="6.29784"
                           yFract="0.74618957"
                           z3="4.27975"
                           zFract="0.19260801"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01856"
                           xFract="0.00219905"
                           y3="2.14724"
                           yFract="0.25441232"
                           z3="8.39789"
                           zFract="0.37794284"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18785"
                           xFract="0.49619076"
                           y3="6.27659"
                           yFract="0.7436718"
                           z3="8.46666"
                           zFract="0.3810378"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1224"
                           xFract="0.25146919"
                           y3="2.17804"
                           yFract="0.25806161"
                           z3="6.34722"
                           zFract="0.28565347"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02795"
                           xFract="0.24027844"
                           y3="6.2606"
                           yFract="0.74177725"
                           z3="6.45699"
                           zFract="0.29059361"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40721"
                           xFract="0.99611493"
                           y3="6.28626"
                           yFract="0.74481754"
                           z3="8.68241"
                           zFract="0.39074752"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.4120"
                           xFract="0.75971564"
                           y3="4.2146"
                           yFract="0.49936019"
                           z3="8.6125"
                           zFract="0.38760126"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.04892"
                           xFract="0.00579621"
                           y3="4.26855"
                           yFract="0.50575237"
                           z3="6.32393"
                           zFract="0.28460531"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22543"
                           xFract="0.50064336"
                           y3="4.20023"
                           yFract="0.49765758"
                           z3="6.31603"
                           zFract="0.28424977"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24778"
                           xFract="0.50329147"
                           y3="2.11839"
                           yFract="0.25099408"
                           z3="4.20047"
                           zFract="0.18904005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20787"
                           xFract="0.4985628"
                           y3="8.40881"
                           yFract="0.9963045"
                           z3="6.3839"
                           zFract="0.28730423"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0686"
                           xFract="0.24509479"
                           y3="8.37908"
                           yFract="0.99278199"
                           z3="8.44213"
                           zFract="0.37993384"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.38986"
                           xFract="0.75709242"
                           y3="6.28044"
                           yFract="0.74412796"
                           z3="6.4190"
                           zFract="0.28888389"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08806"
                           xFract="0.24740047"
                           y3="8.38598"
                           yFract="0.99359953"
                           z3="4.22579"
                           zFract="0.19017957"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00082"
                           xFract="0.00009716"
                           y3="2.02022"
                           yFract="0.23936256"
                           z3="6.34654"
                           zFract="0.28562286"/>
                     <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="2.11626"
                           xFract="0.25074171"
                           y3="0.11332"
                           yFract="0.01342654"
                           z3="6.33608"
                           zFract="0.28515212"/>
                     <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="8.42311"
                           xFract="0.99799882"
                           y3="0.02735"
                           yFract="0.00324052"
                           z3="4.33962"
                           zFract="0.19530243"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01857"
                           xFract="0.00220024"
                           y3="0.03666"
                           yFract="0.0043436"
                           z3="8.49296"
                           zFract="0.38222142"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24688744"
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                           yFract="0.26369431"
                           z3="4.19808"
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                           xFract="0.2509609"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49991825"
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                           yFract="0.26020379"
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                           zFract="0.28952745"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
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                     <bond atomRefs2="a37 a62" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           xFract="0.48231161"
                           y3="4.14066"
                           yFract="0.49059953"
                           z3="10.10824"
                           zFract="0.45491629"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.04394"
                           xFract="0.24217299"
                           y3="4.22306"
                           yFract="0.50036256"
                           z3="8.69113"
                           zFract="0.39113996"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43396"
                           xFract="0.99928436"
                           y3="6.33669"
                           yFract="0.75079265"
                           z3="4.22115"
                           zFract="0.18997075"/>
                     <atom elementType="Ni"
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                           x3="6.32081"
                           xFract="0.74891114"
                           y3="4.22819"
                           yFract="0.50097038"
                           z3="4.20008"
                           zFract="0.1890225"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00027"
                           xFract="-0.00003199"
                           y3="0.02866"
                           yFract="0.00339573"
                           z3="6.3584"
                           zFract="0.28615662"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33384"
                           xFract="0.75045498"
                           y3="8.43795"
                           yFract="0.99975711"
                           z3="4.21832"
                           zFract="0.18984338"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13212"
                           xFract="0.25262085"
                           y3="4.22084"
                           yFract="0.50009953"
                           z3="4.15328"
                           zFract="0.18691629"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19489"
                           xFract="0.49702488"
                           y3="2.0647"
                           yFract="0.2446327"
                           z3="8.48201"
                           zFract="0.38172862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3200"
                           xFract="0.74881517"
                           y3="2.15961"
                           yFract="0.25587796"
                           z3="6.37824"
                           zFract="0.2870495"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34647"
                           xFract="0.75195142"
                           y3="8.42889"
                           yFract="0.99868365"
                           z3="8.45312"
                           zFract="0.38042844"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40164"
                           xFract="0.99545498"
                           y3="2.12674"
                           yFract="0.25198341"
                           z3="4.2312"
                           zFract="0.19042304"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22289"
                           xFract="0.50034242"
                           y3="6.29797"
                           yFract="0.74620498"
                           z3="4.27926"
                           zFract="0.19258596"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0181"
                           xFract="0.00214455"
                           y3="2.14698"
                           yFract="0.25438152"
                           z3="8.39919"
                           zFract="0.37800135"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18798"
                           xFract="0.49620616"
                           y3="6.27645"
                           yFract="0.74365521"
                           z3="8.46869"
                           zFract="0.38112916"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12247"
                           xFract="0.25147749"
                           y3="2.1785"
                           yFract="0.25811611"
                           z3="6.34816"
                           zFract="0.28569577"/>
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.02815"
                           xFract="0.24030213"
                           y3="6.25978"
                           yFract="0.74168009"
                           z3="6.45983"
                           zFract="0.29072142"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="8.40791"
                           xFract="0.99619787"
                           y3="6.28522"
                           yFract="0.74469431"
                           z3="8.68207"
                           zFract="0.39073222"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.4100"
                           xFract="0.75947867"
                           y3="4.21434"
                           yFract="0.49932938"
                           z3="8.61356"
                           zFract="0.38764896"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="0.04825"
                           xFract="0.00571682"
                           y3="4.2686"
                           yFract="0.50575829"
                           z3="6.32395"
                           zFract="0.28460621"/>
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                           x3="4.22532"
                           xFract="0.50063033"
                           y3="4.19957"
                           yFract="0.49757938"
                           z3="6.31679"
                           zFract="0.28428398"/>
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                           id="a32"
                           x3="4.24753"
                           xFract="0.50326185"
                           y3="2.11792"
                           yFract="0.25093839"
                           z3="4.20047"
                           zFract="0.18904005"/>
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                           id="a33"
                           x3="4.20735"
                           xFract="0.49850118"
                           y3="8.40946"
                           yFract="0.99638152"
                           z3="6.38667"
                           zFract="0.28742889"/>
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                           xFract="0.2448827"
                           y3="8.3788"
                           yFract="0.99274882"
                           z3="8.44328"
                           zFract="0.3799856"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.39114"
                           xFract="0.75724408"
                           y3="6.2801"
                           yFract="0.74408768"
                           z3="6.42011"
                           zFract="0.28893384"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.24743602"
                           y3="8.3853"
                           yFract="0.99351896"
                           z3="4.22685"
                           zFract="0.19022727"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a19 a81" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
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                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" 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.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.05848"
                           xFract="0.48086256"
                           y3="4.14645"
                           yFract="0.49128555"
                           z3="10.12837"
                           zFract="0.45582223"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.04078"
                           xFract="0.24179858"
                           y3="4.22525"
                           yFract="0.50062204"
                           z3="8.69813"
                           zFract="0.391455"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43421"
                           xFract="0.99931398"
                           y3="6.33675"
                           yFract="0.75079976"
                           z3="4.22257"
                           zFract="0.19003465"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32004"
                           xFract="0.74881991"
                           y3="4.22873"
                           yFract="0.50103436"
                           z3="4.20121"
                           zFract="0.18907336"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00016"
                           xFract="-0.00001896"
                           y3="0.02489"
                           yFract="0.00294905"
                           z3="6.3568"
                           zFract="0.28608461"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33253"
                           xFract="0.75029976"
                           y3="8.4375"
                           yFract="0.99970379"
                           z3="4.21891"
                           zFract="0.18986994"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1303"
                           xFract="0.25240521"
                           y3="4.22055"
                           yFract="0.50006517"
                           z3="4.15196"
                           zFract="0.18685689"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19496"
                           xFract="0.49703318"
                           y3="2.06574"
                           yFract="0.24475592"
                           z3="8.48683"
                           zFract="0.38194554"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31918"
                           xFract="0.74871801"
                           y3="2.16086"
                           yFract="0.25602607"
                           z3="6.37927"
                           zFract="0.28709586"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3501"
                           xFract="0.75238152"
                           y3="8.42746"
                           yFract="0.99851422"
                           z3="8.45579"
                           zFract="0.3805486"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40137"
                           xFract="0.99542299"
                           y3="2.12738"
                           yFract="0.25205924"
                           z3="4.23122"
                           zFract="0.19042394"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22308"
                           xFract="0.50036493"
                           y3="6.29845"
                           yFract="0.74626185"
                           z3="4.27847"
                           zFract="0.19255041"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01725"
                           xFract="0.00204384"
                           y3="2.14685"
                           yFract="0.25436611"
                           z3="8.40226"
                           zFract="0.37813951"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18798"
                           xFract="0.49620616"
                           y3="6.27591"
                           yFract="0.74359123"
                           z3="8.47491"
                           zFract="0.38140909"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12209"
                           xFract="0.25143246"
                           y3="2.17977"
                           yFract="0.25826659"
                           z3="6.35035"
                           zFract="0.28579433"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02831"
                           xFract="0.24032109"
                           y3="6.25747"
                           yFract="0.7414064"
                           z3="6.46634"
                           zFract="0.2910144"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40927"
                           xFract="0.996359"
                           y3="6.28279"
                           yFract="0.7444064"
                           z3="8.68243"
                           zFract="0.39074842"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.40536"
                           xFract="0.75892891"
                           y3="4.21371"
                           yFract="0.49925474"
                           z3="8.61643"
                           zFract="0.38777813"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.04635"
                           xFract="0.00549171"
                           y3="4.26845"
                           yFract="0.50574052"
                           z3="6.32474"
                           zFract="0.28464176"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22504"
                           xFract="0.50059716"
                           y3="4.1990"
                           yFract="0.49751185"
                           z3="6.3186"
                           zFract="0.28436544"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24673"
                           xFract="0.50316706"
                           y3="2.11682"
                           yFract="0.25080806"
                           z3="4.20032"
                           zFract="0.1890333"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20646"
                           xFract="0.49839573"
                           y3="8.41091"
                           yFract="0.99655332"
                           z3="6.39222"
                           zFract="0.28767867"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06318"
                           xFract="0.24445261"
                           y3="8.37823"
                           yFract="0.99268128"
                           z3="8.44697"
                           zFract="0.38015167"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3944"
                           xFract="0.75763033"
                           y3="6.27953"
                           yFract="0.74402014"
                           z3="6.42245"
                           zFract="0.28903915"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.0887"
                           xFract="0.2474763"
                           y3="8.38346"
                           yFract="0.99330095"
                           z3="4.2295"
                           zFract="0.19034653"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00025"
                           xFract="-0.00002962"
                           y3="2.0229"
                           yFract="0.23968009"
                           z3="6.34816"
                           zFract="0.28569577"/>
                     <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="2.11957"
                           xFract="0.25113389"
                           y3="0.11246"
                           yFract="0.01332464"
                           z3="6.33812"
                           zFract="0.28524392"/>
                     <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="8.42459"
                           xFract="0.99817417"
                           y3="0.0304"
                           yFract="0.0036019"
                           z3="4.33533"
                           zFract="0.19510936"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01834"
                           xFract="0.00217299"
                           y3="0.03572"
                           yFract="0.00423223"
                           z3="8.49544"
                           zFract="0.38233303"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24683294"
                           y3="2.22636"
                           yFract="0.26378673"
                           z3="4.20081"
                           zFract="0.18905536"/>
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                           xFract="0.25095853"
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                           yFract="0.26895853"
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                           zFract="0.38241449"/>
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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="0.49995972"
                           y3="2.20237"
                           yFract="0.26094431"
                           z3="6.44186"
                           zFract="0.28991269"/>
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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="0.74683175"
                           y3="0.03388"
                           yFract="0.00401422"
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                           zFract="0.28827948"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49881991"
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                           yFract="0.99504384"
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                           xFract="0.49354621"
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                           yFract="0.99593957"
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                           zFract="0.38490594"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75053199"
                           y3="2.10199"
                           yFract="0.24905095"
                           z3="4.28881"
                           zFract="0.19301575"/>
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                           x3="6.33365"
                           xFract="0.75043246"
                           y3="2.15572"
                           yFract="0.25541706"
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                           zFract="0.38306346"/>
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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="0.00275474"
                           y3="6.52534"
                           yFract="0.77314455"
                           z3="6.23892"
                           zFract="0.28077948"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.16432"
                           xFract="0.25643602"
                           y3="4.19171"
                           yFract="0.4966481"
                           z3="6.04922"
                           zFract="0.27224212"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.35451"
                           xFract="0.98987085"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.37">
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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="0.48050355"
                           y3="4.14756"
                           yFract="0.49141706"
                           z3="10.13429"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.24197275"
                           y3="4.22545"
                           yFract="0.50064573"
                           z3="8.69983"
                           zFract="0.3915315"/>
                     <atom elementType="Ni"
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                           x3="8.43414"
                           xFract="0.99930569"
                           y3="6.33717"
                           yFract="0.75084953"
                           z3="4.22264"
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                           xFract="0.74860664"
                           y3="4.22951"
                           yFract="0.50112678"
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                           zFract="0.18906346"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
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                           xFract="-0.00002962"
                           y3="0.02564"
                           yFract="0.00303791"
                           z3="6.35549"
                           zFract="0.28602565"/>
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                           xFract="0.7502891"
                           y3="8.43705"
                           yFract="0.99965047"
                           z3="4.21882"
                           zFract="0.18986589"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.25239692"
                           y3="4.22045"
                           yFract="0.50005332"
                           z3="4.15241"
                           zFract="0.18687714"/>
                     <atom elementType="Ni"
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                           x3="4.19429"
                           xFract="0.49695379"
                           y3="2.06587"
                           yFract="0.24477133"
                           z3="8.48811"
                           zFract="0.38200315"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31913"
                           xFract="0.74871209"
                           y3="2.16141"
                           yFract="0.25609123"
                           z3="6.3790"
                           zFract="0.28708371"/>
                     <atom elementType="Mg"
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                           x3="6.35006"
                           xFract="0.75237678"
                           y3="8.42709"
                           yFract="0.99847038"
                           z3="8.4561"
                           zFract="0.38056256"/>
                     <atom elementType="Mg"
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                           xFract="0.99542536"
                           y3="2.12691"
                           yFract="0.25200355"
                           z3="4.2317"
                           zFract="0.19044554"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22335"
                           xFract="0.50039692"
                           y3="6.2987"
                           yFract="0.74629147"
                           z3="4.27875"
                           zFract="0.19256301"/>
                     <atom elementType="Mg"
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                           x3="0.0174"
                           xFract="0.00206161"
                           y3="2.14734"
                           yFract="0.25442417"
                           z3="8.40267"
                           zFract="0.37815797"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49616706"
                           y3="6.27561"
                           yFract="0.74355569"
                           z3="8.47726"
                           zFract="0.38151485"/>
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                           xFract="0.25136019"
                           y3="2.18014"
                           yFract="0.25831043"
                           z3="6.35062"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24028318"
                           y3="6.25676"
                           yFract="0.74132227"
                           z3="6.46702"
                           zFract="0.291045"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="2.1100"
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                           xFract="0.99634242"
                           y3="6.28248"
                           yFract="0.74436967"
                           z3="8.68374"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75886374"
                           y3="4.21364"
                           yFract="0.49924645"
                           z3="8.6172"
                           zFract="0.38781278"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00541943"
                           y3="4.26815"
                           yFract="0.50570498"
                           z3="6.32563"
                           zFract="0.28468182"/>
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                           xFract="0.5005936"
                           y3="4.19997"
                           yFract="0.49762678"
                           z3="6.31886"
                           zFract="0.28437714"/>
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                           xFract="0.50312796"
                           y3="2.11666"
                           yFract="0.2507891"
                           z3="4.20014"
                           zFract="0.1890252"/>
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                           xFract="0.49842299"
                           y3="8.41102"
                           yFract="0.99656635"
                           z3="6.3919"
                           zFract="0.28766427"/>
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                           xFract="0.24447038"
                           y3="8.37826"
                           yFract="0.99268483"
                           z3="8.44851"
                           zFract="0.38022097"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           z3="0.0000"
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                     <bond atomRefs2="a21 a52" order="S"/>
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                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
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                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
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                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
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                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
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                     <bond atomRefs2="a32 a50" order="S"/>
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                     <bond atomRefs2="a34 a71" order="S"/>
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                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" 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.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.05574"
                           xFract="0.48053791"
                           y3="4.14759"
                           yFract="0.49142062"
                           z3="10.13173"
                           zFract="0.45597345"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.04188"
                           xFract="0.24192891"
                           y3="4.22544"
                           yFract="0.50064455"
                           z3="8.69948"
                           zFract="0.39151575"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43415"
                           xFract="0.99930687"
                           y3="6.33709"
                           yFract="0.75084005"
                           z3="4.22262"
                           zFract="0.1900369"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31855"
                           xFract="0.74864336"
                           y3="4.22938"
                           yFract="0.50111137"
                           z3="4.2010"
                           zFract="0.18906391"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00021"
                           xFract="-0.00002488"
                           y3="0.02555"
                           yFract="0.00302725"
                           z3="6.35576"
                           zFract="0.2860378"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33245"
                           xFract="0.75029028"
                           y3="8.43711"
                           yFract="0.99965758"
                           z3="4.21882"
                           zFract="0.18986589"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13026"
                           xFract="0.25240047"
                           y3="4.22047"
                           yFract="0.50005569"
                           z3="4.15238"
                           zFract="0.18687579"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19437"
                           xFract="0.49696327"
                           y3="2.06582"
                           yFract="0.2447654"
                           z3="8.48788"
                           zFract="0.3819928"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31913"
                           xFract="0.74871209"
                           y3="2.16131"
                           yFract="0.25607938"
                           z3="6.37906"
                           zFract="0.28708641"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34999"
                           xFract="0.75236848"
                           y3="8.42717"
                           yFract="0.99847986"
                           z3="8.45606"
                           zFract="0.38056076"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40136"
                           xFract="0.9954218"
                           y3="2.12697"
                           yFract="0.25201066"
                           z3="4.23166"
                           zFract="0.19044374"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22331"
                           xFract="0.50039218"
                           y3="6.29867"
                           yFract="0.74628791"
                           z3="4.27875"
                           zFract="0.19256301"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01739"
                           xFract="0.00206043"
                           y3="2.14728"
                           yFract="0.25441706"
                           z3="8.40262"
                           zFract="0.37815572"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18769"
                           xFract="0.4961718"
                           y3="6.27571"
                           yFract="0.74356754"
                           z3="8.47687"
                           zFract="0.3814973"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12158"
                           xFract="0.25137204"
                           y3="2.18009"
                           yFract="0.2583045"
                           z3="6.35058"
                           zFract="0.28580468"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02804"
                           xFract="0.2402891"
                           y3="6.25689"
                           yFract="0.74133768"
                           z3="6.46687"
                           zFract="0.29103825"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40912"
                           xFract="0.99634123"
                           y3="6.28255"
                           yFract="0.74437796"
                           z3="8.68368"
                           zFract="0.39080468"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.40496"
                           xFract="0.75888152"
                           y3="4.21364"
                           yFract="0.49924645"
                           z3="8.61711"
                           zFract="0.38780873"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.04581"
                           xFract="0.00542773"
                           y3="4.26816"
                           yFract="0.50570616"
                           z3="6.32551"
                           zFract="0.28467642"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22502"
                           xFract="0.50059479"
                           y3="4.19986"
                           yFract="0.49761374"
                           z3="6.31883"
                           zFract="0.28437579"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24645"
                           xFract="0.50313389"
                           y3="2.11668"
                           yFract="0.25079147"
                           z3="4.20017"
                           zFract="0.18902655"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2067"
                           xFract="0.49842417"
                           y3="8.41097"
                           yFract="0.99656043"
                           z3="6.39185"
                           zFract="0.28766202"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06341"
                           xFract="0.24447986"
                           y3="8.37826"
                           yFract="0.99268483"
                           z3="8.44834"
                           zFract="0.38021332"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.39497"
                           xFract="0.75769787"
                           y3="6.27968"
                           yFract="0.74403791"
                           z3="6.42245"
                           zFract="0.28903915"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08837"
                           xFract="0.2474372"
                           y3="8.38301"
                           yFract="0.99324763"
                           z3="4.22993"
                           zFract="0.19036589"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00057"
                           xFract="-0.00006754"
                           y3="2.02196"
                           yFract="0.23956872"
                           z3="6.34904"
                           zFract="0.28573537"/>
                     <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="2.12144"
                           xFract="0.25135545"
                           y3="0.11269"
                           yFract="0.0133519"
                           z3="6.33887"
                           zFract="0.28527768"/>
                     <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="8.42454"
                           xFract="0.99816825"
                           y3="0.03062"
                           yFract="0.00362796"
                           z3="4.33578"
                           zFract="0.19512961"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01873"
                           xFract="0.00221919"
                           y3="0.03584"
                           yFract="0.00424645"
                           z3="8.49651"
                           zFract="0.38238119"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24684834"
                           y3="2.22663"
                           yFract="0.26381872"
                           z3="4.2013"
                           zFract="0.18907741"/>
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                           x3="2.1181"
                           xFract="0.25095972"
                           y3="2.27092"
                           yFract="0.26906635"
                           z3="8.49763"
                           zFract="0.38243159"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22001"
                           xFract="0.50000118"
                           y3="2.20343"
                           yFract="0.26106991"
                           z3="6.44256"
                           zFract="0.28994419"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74670379"
                           y3="0.03345"
                           yFract="0.00396327"
                           z3="6.40685"
                           zFract="0.28833708"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.20987"
                           xFract="0.49879976"
                           y3="8.39777"
                           yFract="0.99499645"
                           z3="4.29974"
                           zFract="0.19350765"/>
                     <atom elementType="O"
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                           x3="4.16574"
                           xFract="0.49357109"
                           y3="8.40602"
                           yFract="0.99597393"
                           z3="8.55323"
                           zFract="0.38493384"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3340"
                           xFract="0.75047393"
                           y3="2.10189"
                           yFract="0.2490391"
                           z3="4.28933"
                           zFract="0.19303915"/>
                     <atom elementType="O"
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                           x3="6.33393"
                           xFract="0.75046564"
                           y3="2.15558"
                           yFract="0.25540047"
                           z3="8.51272"
                           zFract="0.38311071"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.16193"
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                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a41 a56" 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.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.04866"
                           xFract="0.47969905"
                           y3="4.15082"
                           yFract="0.49180332"
                           z3="10.13557"
                           zFract="0.45614626"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.04418"
                           xFract="0.24220142"
                           y3="4.22594"
                           yFract="0.50070379"
                           z3="8.70249"
                           zFract="0.39165122"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43402"
                           xFract="0.99929147"
                           y3="6.33787"
                           yFract="0.75093246"
                           z3="4.22272"
                           zFract="0.1900414"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31505"
                           xFract="0.74822867"
                           y3="4.2309"
                           yFract="0.50129147"
                           z3="4.20043"
                           zFract="0.18903825"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00027"
                           xFract="-0.00003199"
                           y3="0.0272"
                           yFract="0.00322275"
                           z3="6.35346"
                           zFract="0.28593429"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33227"
                           xFract="0.75026896"
                           y3="8.43616"
                           yFract="0.99954502"
                           z3="4.21856"
                           zFract="0.18985419"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13022"
                           xFract="0.25239573"
                           y3="4.22029"
                           yFract="0.50003436"
                           z3="4.1535"
                           zFract="0.18692619"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19288"
                           xFract="0.49678673"
                           y3="2.06594"
                           yFract="0.24477962"
                           z3="8.49032"
                           zFract="0.38210261"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31899"
                           xFract="0.7486955"
                           y3="2.16234"
                           yFract="0.25620142"
                           z3="6.37863"
                           zFract="0.28706706"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34952"
                           xFract="0.7523128"
                           y3="8.42655"
                           yFract="0.9984064"
                           z3="8.45669"
                           zFract="0.38058911"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.4013"
                           xFract="0.99541469"
                           y3="2.12598"
                           yFract="0.25189336"
                           z3="4.23281"
                           zFract="0.1904955"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22385"
                           xFract="0.50045616"
                           y3="6.29923"
                           yFract="0.74635427"
                           z3="4.27952"
                           zFract="0.19259766"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01774"
                           xFract="0.0021019"
                           y3="2.14835"
                           yFract="0.25454384"
                           z3="8.40352"
                           zFract="0.37819622"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18696"
                           xFract="0.49608531"
                           y3="6.27539"
                           yFract="0.74352962"
                           z3="8.48152"
                           zFract="0.38170657"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12034"
                           xFract="0.25122512"
                           y3="2.18088"
                           yFract="0.2583981"
                           z3="6.35114"
                           zFract="0.28582988"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02738"
                           xFract="0.2402109"
                           y3="6.25555"
                           yFract="0.74117891"
                           z3="6.46801"
                           zFract="0.29108956"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.4087"
                           xFract="0.99629147"
                           y3="6.28206"
                           yFract="0.74431991"
                           z3="8.68702"
                           zFract="0.390955"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.40416"
                           xFract="0.75878673"
                           y3="4.21342"
                           yFract="0.49922038"
                           z3="8.6188"
                           zFract="0.38788479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.04445"
                           xFract="0.00526659"
                           y3="4.26739"
                           yFract="0.50561493"
                           z3="6.32744"
                           zFract="0.28476328"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22497"
                           xFract="0.50058886"
                           y3="4.20202"
                           yFract="0.49786967"
                           z3="6.31941"
                           zFract="0.28440189"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24575"
                           xFract="0.50305095"
                           y3="2.11635"
                           yFract="0.25075237"
                           z3="4.19985"
                           zFract="0.18901215"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20742"
                           xFract="0.49850948"
                           y3="8.41107"
                           yFract="0.99657227"
                           z3="6.39068"
                           zFract="0.28760936"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0642"
                           xFract="0.24457346"
                           y3="8.37836"
                           yFract="0.99269668"
                           z3="8.45177"
                           zFract="0.38036769"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3963"
                           xFract="0.75785545"
                           y3="6.2801"
                           yFract="0.74408768"
                           z3="6.42239"
                           zFract="0.28903645"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08754"
                           xFract="0.24733886"
                           y3="8.38188"
                           yFract="0.99311374"
                           z3="4.23093"
                           zFract="0.19041089"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00131"
                           xFract="-0.00015521"
                           y3="2.01943"
                           yFract="0.23926896"
                           z3="6.35111"
                           zFract="0.28582853"/>
                     <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="2.12611"
                           xFract="0.25190877"
                           y3="0.11336"
                           yFract="0.01343128"
                           z3="6.34079"
                           zFract="0.28536409"/>
                     <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="8.42434"
                           xFract="0.99814455"
                           y3="0.03106"
                           yFract="0.00368009"
                           z3="4.33709"
                           zFract="0.19518857"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00234479"
                           y3="0.0362"
                           yFract="0.0042891"
                           z3="8.49918"
                           zFract="0.38250135"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24688981"
                           y3="2.22728"
                           yFract="0.26389573"
                           z3="4.20252"
                           zFract="0.18913231"/>
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                           xFract="0.25097038"
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                           yFract="0.26934716"
                           z3="8.49848"
                           zFract="0.38246985"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22084"
                           xFract="0.50009953"
                           y3="2.20614"
                           yFract="0.261391"
                           z3="6.44414"
                           zFract="0.2900153"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74639929"
                           y3="0.0324"
                           yFract="0.00383886"
                           z3="6.41019"
                           zFract="0.2884874"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49876422"
                           y3="8.39688"
                           yFract="0.994891"
                           z3="4.30295"
                           zFract="0.19365212"/>
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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 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.04519"
                           xFract="0.47928791"
                           y3="4.15243"
                           yFract="0.49199408"
                           z3="10.13592"
                           zFract="0.45616202"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.03979"
                           xFract="0.24168128"
                           y3="4.22679"
                           yFract="0.5008045"
                           z3="8.70237"
                           zFract="0.39164581"/>
                     <atom elementType="Ni"
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                           x3="8.4343"
                           xFract="0.99932464"
                           y3="6.33704"
                           yFract="0.75083412"
                           z3="4.22305"
                           zFract="0.19005626"/>
                     <atom elementType="Ni"
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                           x3="6.31705"
                           xFract="0.74846564"
                           y3="4.23042"
                           yFract="0.5012346"
                           z3="4.20066"
                           zFract="0.1890486"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00053"
                           xFract="0.0000628"
                           y3="0.0255"
                           yFract="0.00302133"
                           z3="6.35595"
                           zFract="0.28604635"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33182"
                           xFract="0.75021564"
                           y3="8.43631"
                           yFract="0.9995628"
                           z3="4.21852"
                           zFract="0.18985239"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13002"
                           xFract="0.25237204"
                           y3="4.22057"
                           yFract="0.50006754"
                           z3="4.15336"
                           zFract="0.18691989"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19278"
                           xFract="0.49677488"
                           y3="2.06582"
                           yFract="0.2447654"
                           z3="8.49038"
                           zFract="0.38210531"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31847"
                           xFract="0.74863389"
                           y3="2.16202"
                           yFract="0.25616351"
                           z3="6.37968"
                           zFract="0.28711431"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34921"
                           xFract="0.75227607"
                           y3="8.42698"
                           yFract="0.99845735"
                           z3="8.45755"
                           zFract="0.38062781"/>
                     <atom elementType="Mg"
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                           x3="8.40077"
                           xFract="0.9953519"
                           y3="2.12634"
                           yFract="0.25193602"
                           z3="4.23303"
                           zFract="0.1905054"/>
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                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.22352"
                           xFract="0.50041706"
                           y3="6.29933"
                           yFract="0.74636611"
                           z3="4.27976"
                           zFract="0.19260846"/>
                     <atom elementType="Mg"
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                           x3="0.01752"
                           xFract="0.00207583"
                           y3="2.14813"
                           yFract="0.25451777"
                           z3="8.40462"
                           zFract="0.37824572"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.18675"
                           xFract="0.49606043"
                           y3="6.27593"
                           yFract="0.7435936"
                           z3="8.48166"
                           zFract="0.38171287"/>
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                           x3="2.12076"
                           xFract="0.25127488"
                           y3="2.18133"
                           yFract="0.25845142"
                           z3="6.35179"
                           zFract="0.28585914"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24024171"
                           y3="6.25578"
                           yFract="0.74120616"
                           z3="6.4688"
                           zFract="0.29112511"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99628081"
                           y3="6.28216"
                           yFract="0.74433175"
                           z3="8.68925"
                           zFract="0.39105536"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.40417"
                           xFract="0.75878791"
                           y3="4.21285"
                           yFract="0.49915284"
                           z3="8.61998"
                           zFract="0.38793789"/>
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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="0.04356"
                           xFract="0.00516114"
                           y3="4.2669"
                           yFract="0.50555687"
                           z3="6.32748"
                           zFract="0.28476508"/>
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                           xFract="0.50059716"
                           y3="4.20184"
                           yFract="0.49784834"
                           z3="6.32016"
                           zFract="0.28443564"/>
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                           xFract="0.50301659"
                           y3="2.11603"
                           yFract="0.25071445"
                           z3="4.20011"
                           zFract="0.18902385"/>
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                           xFract="0.49856754"
                           y3="8.41102"
                           yFract="0.99656635"
                           z3="6.39079"
                           zFract="0.28761431"/>
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                           y3="8.37821"
                           yFract="0.99267891"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           z3="0.0000"
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
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                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a41 a56" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.04454"
                           xFract="0.4792109"
                           y3="4.15265"
                           yFract="0.49202014"
                           z3="10.13695"
                           zFract="0.45620837"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.03903"
                           xFract="0.24159123"
                           y3="4.22698"
                           yFract="0.50082701"
                           z3="8.70239"
                           zFract="0.39164671"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43435"
                           xFract="0.99933057"
                           y3="6.33686"
                           yFract="0.7508128"
                           z3="4.22312"
                           zFract="0.19005941"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31748"
                           xFract="0.74851659"
                           y3="4.2303"
                           yFract="0.50122038"
                           z3="4.2007"
                           zFract="0.18905041"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00072"
                           xFract="0.00008531"
                           y3="0.02516"
                           yFract="0.00298104"
                           z3="6.35652"
                           zFract="0.28607201"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33174"
                           xFract="0.75020616"
                           y3="8.43635"
                           yFract="0.99956754"
                           z3="4.21852"
                           zFract="0.18985239"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12998"
                           xFract="0.2523673"
                           y3="4.22062"
                           yFract="0.50007346"
                           z3="4.15333"
                           zFract="0.18691854"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19277"
                           xFract="0.4967737"
                           y3="2.06584"
                           yFract="0.24476777"
                           z3="8.49038"
                           zFract="0.38210531"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31836"
                           xFract="0.74862085"
                           y3="2.16192"
                           yFract="0.25615166"
                           z3="6.37993"
                           zFract="0.28712556"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34915"
                           xFract="0.75226896"
                           y3="8.42709"
                           yFract="0.99847038"
                           z3="8.45777"
                           zFract="0.38063771"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40066"
                           xFract="0.99533886"
                           y3="2.12642"
                           yFract="0.2519455"
                           z3="4.23308"
                           zFract="0.19050765"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22344"
                           xFract="0.50040758"
                           y3="6.29932"
                           yFract="0.74636493"
                           z3="4.2798"
                           zFract="0.19261026"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01747"
                           xFract="0.00206991"
                           y3="2.14803"
                           yFract="0.25450592"
                           z3="8.40484"
                           zFract="0.37825563"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18671"
                           xFract="0.49605569"
                           y3="6.27601"
                           yFract="0.74360308"
                           z3="8.48164"
                           zFract="0.38171197"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12087"
                           xFract="0.25128791"
                           y3="2.18143"
                           yFract="0.25846327"
                           z3="6.35194"
                           zFract="0.28586589"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02771"
                           xFract="0.24025"
                           y3="6.25587"
                           yFract="0.74121682"
                           z3="6.46898"
                           zFract="0.29113321"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40858"
                           xFract="0.99627725"
                           y3="6.2822"
                           yFract="0.74433649"
                           z3="8.68976"
                           zFract="0.39107831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.40415"
                           xFract="0.75878555"
                           y3="4.21273"
                           yFract="0.49913863"
                           z3="8.62026"
                           zFract="0.3879505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.04338"
                           xFract="0.00513981"
                           y3="4.2668"
                           yFract="0.50554502"
                           z3="6.32746"
                           zFract="0.28476418"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22505"
                           xFract="0.50059834"
                           y3="4.2018"
                           yFract="0.4978436"
                           z3="6.32033"
                           zFract="0.28444329"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2454"
                           xFract="0.50300948"
                           y3="2.11599"
                           yFract="0.25070972"
                           z3="4.20017"
                           zFract="0.18902655"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20801"
                           xFract="0.49857938"
                           y3="8.4110"
                           yFract="0.99656398"
                           z3="6.39085"
                           zFract="0.28761701"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06491"
                           xFract="0.24465758"
                           y3="8.37816"
                           yFract="0.99267299"
                           z3="8.45331"
                           zFract="0.38043699"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3967"
                           xFract="0.75790284"
                           y3="6.28014"
                           yFract="0.74409242"
                           z3="6.42287"
                           zFract="0.28905806"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08774"
                           xFract="0.24736256"
                           y3="8.3811"
                           yFract="0.99302133"
                           z3="4.23152"
                           zFract="0.19043744"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00134"
                           xFract="-0.00015877"
                           y3="2.0182"
                           yFract="0.23912322"
                           z3="6.35085"
                           zFract="0.28581683"/>
                     <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="2.12729"
                           xFract="0.25204858"
                           y3="0.11389"
                           yFract="0.01349408"
                           z3="6.34217"
                           zFract="0.28542619"/>
                     <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="8.42403"
                           xFract="0.99810782"
                           y3="0.03083"
                           yFract="0.00365284"
                           z3="4.33803"
                           zFract="0.19523087"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02079"
                           xFract="0.00246327"
                           y3="0.03688"
                           yFract="0.00436967"
                           z3="8.49996"
                           zFract="0.38253645"/>
                     <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="2.08384"
                           xFract="0.24690047"
                           y3="2.22708"
                           yFract="0.26387204"
                           z3="4.20309"
                           zFract="0.18915797"/>
                     <atom elementType="O"
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                           x3="2.11869"
                           xFract="0.25102962"
                           y3="2.27485"
                           yFract="0.26953199"
                           z3="8.49896"
                           zFract="0.38249145"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.22054"
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                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" 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="4.03864"
                           xFract="0.47851185"
                           y3="4.15465"
                           yFract="0.49225711"
                           z3="10.14623"
                           zFract="0.45662601"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.03213"
                           xFract="0.2407737"
                           y3="4.22867"
                           yFract="0.50102725"
                           z3="8.70251"
                           zFract="0.39165212"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43487"
                           xFract="0.99939218"
                           y3="6.33523"
                           yFract="0.75061967"
                           z3="4.22373"
                           zFract="0.19008686"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32133"
                           xFract="0.74897275"
                           y3="4.22914"
                           yFract="0.50108294"
                           z3="4.20112"
                           zFract="0.18906931"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00248"
                           xFract="0.00029384"
                           y3="0.02218"
                           yFract="0.00262796"
                           z3="6.36169"
                           zFract="0.28630468"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33104"
                           xFract="0.75012322"
                           y3="8.43679"
                           yFract="0.99961967"
                           z3="4.21856"
                           zFract="0.18985419"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12965"
                           xFract="0.2523282"
                           y3="4.22105"
                           yFract="0.50012441"
                           z3="4.15304"
                           zFract="0.18690549"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19266"
                           xFract="0.49676066"
                           y3="2.06597"
                           yFract="0.24478318"
                           z3="8.49036"
                           zFract="0.38210441"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31739"
                           xFract="0.74850592"
                           y3="2.16105"
                           yFract="0.25604858"
                           z3="6.38222"
                           zFract="0.28722862"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34857"
                           xFract="0.75220024"
                           y3="8.42801"
                           yFract="0.99857938"
                           z3="8.45977"
                           zFract="0.38072772"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39966"
                           xFract="0.99522038"
                           y3="2.12708"
                           yFract="0.2520237"
                           z3="4.23346"
                           zFract="0.19052475"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22276"
                           xFract="0.50032701"
                           y3="6.29917"
                           yFract="0.74634716"
                           z3="4.28016"
                           zFract="0.19262646"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01699"
                           xFract="0.00201303"
                           y3="2.14721"
                           yFract="0.25440877"
                           z3="8.40686"
                           zFract="0.37834653"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18636"
                           xFract="0.49601422"
                           y3="6.2767"
                           yFract="0.74368483"
                           z3="8.4814"
                           zFract="0.38170117"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12186"
                           xFract="0.25140521"
                           y3="2.18225"
                           yFract="0.25856043"
                           z3="6.3533"
                           zFract="0.28592709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02837"
                           xFract="0.2403282"
                           y3="6.25666"
                           yFract="0.74131043"
                           z3="6.47067"
                           zFract="0.29120927"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40833"
                           xFract="0.99624763"
                           y3="6.28262"
                           yFract="0.74438626"
                           z3="8.69428"
                           zFract="0.39128173"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.40401"
                           xFract="0.75876896"
                           y3="4.21159"
                           yFract="0.49900355"
                           z3="8.6228"
                           zFract="0.38806481"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0418"
                           xFract="0.00495261"
                           y3="4.26583"
                           yFract="0.50543009"
                           z3="6.32733"
                           zFract="0.28475833"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22518"
                           xFract="0.50061374"
                           y3="4.20142"
                           yFract="0.49779858"
                           z3="6.32186"
                           zFract="0.28451215"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24489"
                           xFract="0.50294905"
                           y3="2.11558"
                           yFract="0.25066114"
                           z3="4.2007"
                           zFract="0.18905041"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20891"
                           xFract="0.49868602"
                           y3="8.41081"
                           yFract="0.99654147"
                           z3="6.39143"
                           zFract="0.28764311"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06612"
                           xFract="0.24480095"
                           y3="8.37775"
                           yFract="0.99262441"
                           z3="8.45551"
                           zFract="0.380536"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.39716"
                           xFract="0.75795735"
                           y3="6.28017"
                           yFract="0.74409597"
                           z3="6.4238"
                           zFract="0.28909991"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08804"
                           xFract="0.2473981"
                           y3="8.38001"
                           yFract="0.99289218"
                           z3="4.23246"
                           zFract="0.19047975"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00136"
                           xFract="-0.00016114"
                           y3="2.01623"
                           yFract="0.23888981"
                           z3="6.35049"
                           zFract="0.28580063"/>
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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="2.12873"
                           xFract="0.25221919"
                           y3="0.11462"
                           yFract="0.01358057"
                           z3="6.34442"
                           zFract="0.28552745"/>
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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="8.42359"
                           xFract="0.99805569"
                           y3="0.0302"
                           yFract="0.0035782"
                           z3="4.33976"
                           zFract="0.19530873"/>
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                           xFract="0.0026481"
                           y3="0.03809"
                           yFract="0.00451303"
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                           zFract="0.38258461"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a66" 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.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="0.47886019"
                           y3="4.15366"
                           yFract="0.49213981"
                           z3="10.1416"
                           zFract="0.45641764"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.03557"
                           xFract="0.24118128"
                           y3="4.22782"
                           yFract="0.50092654"
                           z3="8.70245"
                           zFract="0.39164941"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43461"
                           xFract="0.99936137"
                           y3="6.33604"
                           yFract="0.75071564"
                           z3="4.22342"
                           zFract="0.19007291"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31941"
                           xFract="0.74874526"
                           y3="4.22972"
                           yFract="0.50115166"
                           z3="4.20091"
                           zFract="0.18905986"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0016"
                           xFract="0.00018957"
                           y3="0.02367"
                           yFract="0.0028045"
                           z3="6.35911"
                           zFract="0.28618857"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33139"
                           xFract="0.75016469"
                           y3="8.43657"
                           yFract="0.9995936"
                           z3="4.21854"
                           zFract="0.18985329"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12982"
                           xFract="0.25234834"
                           y3="4.22083"
                           yFract="0.50009834"
                           z3="4.15318"
                           zFract="0.18691179"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19272"
                           xFract="0.49676777"
                           y3="2.06591"
                           yFract="0.24477607"
                           z3="8.49037"
                           zFract="0.38210486"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31787"
                           xFract="0.7485628"
                           y3="2.16148"
                           yFract="0.25609953"
                           z3="6.38108"
                           zFract="0.28717732"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34886"
                           xFract="0.7522346"
                           y3="8.42755"
                           yFract="0.99852488"
                           z3="8.45877"
                           zFract="0.38068272"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.40016"
                           xFract="0.99527962"
                           y3="2.12675"
                           yFract="0.2519846"
                           z3="4.23327"
                           zFract="0.1905162"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2231"
                           xFract="0.5003673"
                           y3="6.29924"
                           yFract="0.74635545"
                           z3="4.27998"
                           zFract="0.19261836"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01723"
                           xFract="0.00204147"
                           y3="2.14762"
                           yFract="0.25445735"
                           z3="8.40585"
                           zFract="0.37830108"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18654"
                           xFract="0.49603555"
                           y3="6.27635"
                           yFract="0.74364336"
                           z3="8.48152"
                           zFract="0.38170657"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12137"
                           xFract="0.25134716"
                           y3="2.18184"
                           yFract="0.25851185"
                           z3="6.35262"
                           zFract="0.28589649"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02804"
                           xFract="0.2402891"
                           y3="6.25627"
                           yFract="0.74126422"
                           z3="6.46983"
                           zFract="0.29117147"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="8.40846"
                           xFract="0.99626303"
                           y3="6.28241"
                           yFract="0.74436137"
                           z3="8.69202"
                           zFract="0.39118002"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.40408"
                           xFract="0.75877725"
                           y3="4.21216"
                           yFract="0.49907109"
                           z3="8.62153"
                           zFract="0.38800765"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="0.04259"
                           xFract="0.00504621"
                           y3="4.26631"
                           yFract="0.50548697"
                           z3="6.32739"
                           zFract="0.28476103"/>
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                           id="a31"
                           x3="4.22512"
                           xFract="0.50060664"
                           y3="4.20161"
                           yFract="0.49782109"
                           z3="6.3211"
                           zFract="0.28447795"/>
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                           id="a32"
                           x3="4.24515"
                           xFract="0.50297986"
                           y3="2.11578"
                           yFract="0.25068483"
                           z3="4.20043"
                           zFract="0.18903825"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20846"
                           xFract="0.4986327"
                           y3="8.4109"
                           yFract="0.99655213"
                           z3="6.39114"
                           zFract="0.28763006"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06552"
                           xFract="0.24472986"
                           y3="8.37796"
                           yFract="0.99264929"
                           z3="8.45441"
                           zFract="0.3804865"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="6.39693"
                           xFract="0.75793009"
                           y3="6.28015"
                           yFract="0.7440936"
                           z3="6.42334"
                           zFract="0.28907921"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.08789"
                           xFract="0.24738033"
                           y3="8.38055"
                           yFract="0.99295616"
                           z3="4.2320"
                           zFract="0.19045905"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00135"
                           xFract="-0.00015995"
                           y3="2.01721"
                           yFract="0.23900592"
                           z3="6.35067"
                           zFract="0.28580873"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25213389"
                           y3="0.11425"
                           yFract="0.01353673"
                           z3="6.34329"
                           zFract="0.2854766"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99808175"
                           y3="0.03051"
                           yFract="0.00361493"
                           z3="4.3389"
                           zFract="0.19527003"/>
                     <atom elementType="O"
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                           x3="0.02157"
                           xFract="0.00255569"
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                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.03769"
                           xFract="0.47839929"
                           y3="4.15533"
                           yFract="0.49233768"
                           z3="10.14415"
                           zFract="0.4565324"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.03566"
                           xFract="0.24119194"
                           y3="4.22875"
                           yFract="0.50103673"
                           z3="8.70337"
                           zFract="0.39169082"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43482"
                           xFract="0.99938626"
                           y3="6.33552"
                           yFract="0.75065403"
                           z3="4.22372"
                           zFract="0.19008641"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32027"
                           xFract="0.74884716"
                           y3="4.22917"
                           yFract="0.50108649"
                           z3="4.20098"
                           zFract="0.18906301"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00259"
                           xFract="0.00030687"
                           y3="0.02328"
                           yFract="0.00275829"
                           z3="6.36151"
                           zFract="0.28629658"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33134"
                           xFract="0.75015877"
                           y3="8.43677"
                           yFract="0.9996173"
                           z3="4.21872"
                           zFract="0.18986139"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12969"
                           xFract="0.25233294"
                           y3="4.22085"
                           yFract="0.50010071"
                           z3="4.15334"
                           zFract="0.18691899"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19245"
                           xFract="0.49673578"
                           y3="2.06651"
                           yFract="0.24484716"
                           z3="8.4906"
                           zFract="0.38211521"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31751"
                           xFract="0.74852014"
                           y3="2.16102"
                           yFract="0.25604502"
                           z3="6.38237"
                           zFract="0.28723537"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34847"
                           xFract="0.75218839"
                           y3="8.42793"
                           yFract="0.99856991"
                           z3="8.46028"
                           zFract="0.38075068"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39981"
                           xFract="0.99523815"
                           y3="2.1267"
                           yFract="0.25197867"
                           z3="4.23364"
                           zFract="0.19053285"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22288"
                           xFract="0.50034123"
                           y3="6.29876"
                           yFract="0.74629858"
                           z3="4.28017"
                           zFract="0.19262691"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0171"
                           xFract="0.00202607"
                           y3="2.14697"
                           yFract="0.25438033"
                           z3="8.40672"
                           zFract="0.37834023"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.1863"
                           xFract="0.49600711"
                           y3="6.27631"
                           yFract="0.74363863"
                           z3="8.48153"
                           zFract="0.38170702"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12177"
                           xFract="0.25139455"
                           y3="2.18229"
                           yFract="0.25856517"
                           z3="6.35346"
                           zFract="0.28593429"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02837"
                           xFract="0.2403282"
                           y3="6.25685"
                           yFract="0.74133294"
                           z3="6.47106"
                           zFract="0.29122682"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40808"
                           xFract="0.99621801"
                           y3="6.28282"
                           yFract="0.74440995"
                           z3="8.69491"
                           zFract="0.39131008"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.40371"
                           xFract="0.75873341"
                           y3="4.2116"
                           yFract="0.49900474"
                           z3="8.62334"
                           zFract="0.38808911"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.04187"
                           xFract="0.0049609"
                           y3="4.26575"
                           yFract="0.50542062"
                           z3="6.32751"
                           zFract="0.28476643"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22515"
                           xFract="0.50061019"
                           y3="4.20193"
                           yFract="0.497859"
                           z3="6.32197"
                           zFract="0.2845171"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24486"
                           xFract="0.5029455"
                           y3="2.11588"
                           yFract="0.25069668"
                           z3="4.2007"
                           zFract="0.18905041"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20888"
                           xFract="0.49868246"
                           y3="8.41072"
                           yFract="0.99653081"
                           z3="6.39176"
                           zFract="0.28765797"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06628"
                           xFract="0.24481991"
                           y3="8.3776"
                           yFract="0.99260664"
                           z3="8.45567"
                           zFract="0.3805432"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.39708"
                           xFract="0.75794787"
                           y3="6.28018"
                           yFract="0.74409716"
                           z3="6.42412"
                           zFract="0.28911431"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08779"
                           xFract="0.24736848"
                           y3="8.38013"
                           yFract="0.9929064"
                           z3="4.2326"
                           zFract="0.19048605"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00142"
                           xFract="-0.00016825"
                           y3="2.01604"
                           yFract="0.2388673"
                           z3="6.35119"
                           zFract="0.28583213"/>
                     <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="2.12871"
                           xFract="0.25221682"
                           y3="0.11451"
                           yFract="0.01356754"
                           z3="6.34466"
                           zFract="0.28553825"/>
                     <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="8.42366"
                           xFract="0.99806398"
                           y3="0.02986"
                           yFract="0.00353791"
                           z3="4.34035"
                           zFract="0.19533528"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02216"
                           xFract="0.00262559"
                           y3="0.03817"
                           yFract="0.00452251"
                           z3="8.50134"
                           zFract="0.38259856"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24690284"
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                           yFract="0.26381872"
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                           zFract="0.18919352"/>
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                           xFract="0.25103318"
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                           yFract="0.26980095"
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                           zFract="0.3825198"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50001185"
                           y3="2.21338"
                           yFract="0.26224882"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74637915"
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                           yFract="0.0000"
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                           xFract="0.2500"
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                     <bond atomRefs2="a36 a66" 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.51">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.47770735"
                           y3="4.15783"
                           yFract="0.49263389"
                           z3="10.14798"
                           zFract="0.45670477"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.0358"
                           xFract="0.24120853"
                           y3="4.23013"
                           yFract="0.50120024"
                           z3="8.70476"
                           zFract="0.39175338"/>
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                           x3="8.43514"
                           xFract="0.99942417"
                           y3="6.33474"
                           yFract="0.75056161"
                           z3="4.22417"
                           zFract="0.19010666"/>
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                           x3="6.32156"
                           xFract="0.7490"
                           y3="4.22836"
                           yFract="0.50099052"
                           z3="4.20109"
                           zFract="0.18906796"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00407"
                           xFract="0.00048223"
                           y3="0.02269"
                           yFract="0.00268839"
                           z3="6.36509"
                           zFract="0.2864577"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33126"
                           xFract="0.75014929"
                           y3="8.43706"
                           yFract="0.99965166"
                           z3="4.21899"
                           zFract="0.18987354"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12951"
                           xFract="0.25231161"
                           y3="4.22088"
                           yFract="0.50010427"
                           z3="4.15358"
                           zFract="0.18692979"/>
                     <atom elementType="Ni"
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                           x3="4.19206"
                           xFract="0.49668957"
                           y3="2.06741"
                           yFract="0.24495379"
                           z3="8.49095"
                           zFract="0.38213096"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31696"
                           xFract="0.74845498"
                           y3="2.16032"
                           yFract="0.25596209"
                           z3="6.3843"
                           zFract="0.28732223"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34787"
                           xFract="0.7521173"
                           y3="8.42849"
                           yFract="0.99863626"
                           z3="8.46254"
                           zFract="0.38085239"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39929"
                           xFract="0.99517654"
                           y3="2.12663"
                           yFract="0.25197038"
                           z3="4.2342"
                           zFract="0.19055806"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22255"
                           xFract="0.50030213"
                           y3="6.29803"
                           yFract="0.74621209"
                           z3="4.28045"
                           zFract="0.19263951"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01692"
                           xFract="0.00200474"
                           y3="2.1460"
                           yFract="0.2542654"
                           z3="8.40802"
                           zFract="0.37839874"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18594"
                           xFract="0.49596445"
                           y3="6.27624"
                           yFract="0.74363033"
                           z3="8.48154"
                           zFract="0.38170747"/>
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                           id="a20"
                           x3="2.12237"
                           xFract="0.25146564"
                           y3="2.18296"
                           yFract="0.25864455"
                           z3="6.35472"
                           zFract="0.285991"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24038744"
                           y3="6.25773"
                           yFract="0.7414372"
                           z3="6.4729"
                           zFract="0.29130963"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.40751"
                           xFract="0.99615047"
                           y3="6.28344"
                           yFract="0.74448341"
                           z3="8.69925"
                           zFract="0.3915054"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.40316"
                           xFract="0.75866825"
                           y3="4.21075"
                           yFract="0.49890403"
                           z3="8.62604"
                           zFract="0.38821062"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="0.04078"
                           xFract="0.00483175"
                           y3="4.2649"
                           yFract="0.50531991"
                           z3="6.32768"
                           zFract="0.28477408"/>
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                           x3="4.2252"
                           xFract="0.50061611"
                           y3="4.20241"
                           yFract="0.49791588"
                           z3="6.32327"
                           zFract="0.28457561"/>
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                           id="a32"
                           x3="4.24444"
                           xFract="0.50289573"
                           y3="2.11602"
                           yFract="0.25071327"
                           z3="4.2011"
                           zFract="0.18906841"/>
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                           x3="4.20952"
                           xFract="0.49875829"
                           y3="8.41045"
                           yFract="0.99649882"
                           z3="6.39269"
                           zFract="0.28769982"/>
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                           xFract="0.24495616"
                           y3="8.37707"
                           yFract="0.99254384"
                           z3="8.45756"
                           zFract="0.38062826"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7579763"
                           y3="6.28021"
                           yFract="0.74410071"
                           z3="6.42529"
                           zFract="0.28916697"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2473519"
                           y3="8.37948"
                           yFract="0.99282938"
                           z3="4.23352"
                           zFract="0.19052745"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="4.02658"
                           xFract="0.47708294"
                           y3="4.16024"
                           yFract="0.49291943"
                           z3="10.15089"
                           zFract="0.45683573"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.03633"
                           xFract="0.24127133"
                           y3="4.23099"
                           yFract="0.50130213"
                           z3="8.70632"
                           zFract="0.39182358"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43528"
                           xFract="0.99944076"
                           y3="6.33482"
                           yFract="0.75057109"
                           z3="4.22471"
                           zFract="0.19013096"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32065"
                           xFract="0.74889218"
                           y3="4.22826"
                           yFract="0.50097867"
                           z3="4.20116"
                           zFract="0.18907111"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00477"
                           xFract="0.00056517"
                           y3="0.02299"
                           yFract="0.00272393"
                           z3="6.36628"
                           zFract="0.28651125"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33166"
                           xFract="0.75019668"
                           y3="8.43695"
                           yFract="0.99963863"
                           z3="4.21935"
                           zFract="0.18988974"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12925"
                           xFract="0.25228081"
                           y3="4.22081"
                           yFract="0.50009597"
                           z3="4.15406"
                           zFract="0.1869514"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19139"
                           xFract="0.49661019"
                           y3="2.06831"
                           yFract="0.24506043"
                           z3="8.49178"
                           zFract="0.38216832"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31677"
                           xFract="0.74843246"
                           y3="2.16017"
                           yFract="0.25594431"
                           z3="6.38536"
                           zFract="0.28736994"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34721"
                           xFract="0.7520391"
                           y3="8.42863"
                           yFract="0.99865284"
                           z3="8.46451"
                           zFract="0.38094104"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39912"
                           xFract="0.9951564"
                           y3="2.12584"
                           yFract="0.25187678"
                           z3="4.23481"
                           zFract="0.19058551"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22261"
                           xFract="0.50030924"
                           y3="6.29738"
                           yFract="0.74613507"
                           z3="4.28072"
                           zFract="0.19265167"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01715"
                           xFract="0.00203199"
                           y3="2.14589"
                           yFract="0.25425237"
                           z3="8.40888"
                           zFract="0.37843744"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18558"
                           xFract="0.4959218"
                           y3="6.27578"
                           yFract="0.74357583"
                           z3="8.48261"
                           zFract="0.38175563"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12244"
                           xFract="0.25147393"
                           y3="2.18357"
                           yFract="0.25871682"
                           z3="6.35573"
                           zFract="0.28603645"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02874"
                           xFract="0.24037204"
                           y3="6.25831"
                           yFract="0.74150592"
                           z3="6.47458"
                           zFract="0.29138524"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40699"
                           xFract="0.99608886"
                           y3="6.2837"
                           yFract="0.74451422"
                           z3="8.70266"
                           zFract="0.39165887"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.40247"
                           xFract="0.75858649"
                           y3="4.21025"
                           yFract="0.49884479"
                           z3="8.62859"
                           zFract="0.38832538"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.04014"
                           xFract="0.00475592"
                           y3="4.26437"
                           yFract="0.50525711"
                           z3="6.32835"
                           zFract="0.28480423"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2252"
                           xFract="0.50061611"
                           y3="4.20367"
                           yFract="0.49806517"
                           z3="6.32435"
                           zFract="0.28462421"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24419"
                           xFract="0.50286611"
                           y3="2.11637"
                           yFract="0.25075474"
                           z3="4.20131"
                           zFract="0.18907786"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20995"
                           xFract="0.49880924"
                           y3="8.41029"
                           yFract="0.99647986"
                           z3="6.39342"
                           zFract="0.28773267"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06835"
                           xFract="0.24506517"
                           y3="8.37666"
                           yFract="0.99249526"
                           z3="8.45933"
                           zFract="0.38070792"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.39777"
                           xFract="0.75802962"
                           y3="6.2803"
                           yFract="0.74411137"
                           z3="6.42632"
                           zFract="0.28921332"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.0872"
                           xFract="0.24729858"
                           y3="8.37923"
                           yFract="0.99279976"
                           z3="4.23434"
                           zFract="0.19056436"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00166"
                           xFract="-0.00019668"
                           y3="2.01292"
                           yFract="0.23849763"
                           z3="6.35348"
                           zFract="0.28593519"/>
                     <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="2.13095"
                           xFract="0.25248223"
                           y3="0.11505"
                           yFract="0.01363152"
                           z3="6.34851"
                           zFract="0.28571152"/>
                     <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="8.42353"
                           xFract="0.99804858"
                           y3="0.02821"
                           yFract="0.00334242"
                           z3="4.34494"
                           zFract="0.19554185"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0233"
                           xFract="0.00276066"
                           y3="0.03953"
                           yFract="0.00468365"
                           z3="8.50416"
                           zFract="0.38272547"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24688033"
                           y3="2.22599"
                           yFract="0.26374289"
                           z3="4.20504"
                           zFract="0.18924572"/>
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                           xFract="0.25094787"
                           y3="2.27997"
                           yFract="0.27013863"
                           z3="8.50055"
                           zFract="0.38256301"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49998815"
                           y3="2.21849"
                           yFract="0.26285427"
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                           zFract="0.29025518"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74637204"
                           y3="0.03047"
                           yFract="0.00361019"
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                           zFract="0.28879928"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49880332"
                           y3="8.39703"
                           yFract="0.99490877"
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                           xFract="0.49338981"
                           y3="8.40397"
                           yFract="0.99573104"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75017773"
                           y3="2.09924"
                           yFract="0.24872512"
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                           zFract="0.19321647"/>
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                           xFract="0.75004147"
                           y3="2.15612"
                           yFract="0.25546445"
                           z3="8.52036"
                           zFract="0.38345455"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00348578"
                           y3="6.52713"
                           yFract="0.77335664"
                           z3="6.24168"
                           zFract="0.28090369"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.15024"
                           xFract="0.25476777"
                           y3="4.1977"
                           yFract="0.49735782"
                           z3="6.05242"
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                     <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="0.99028081"
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                           xFract="0.0222346"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.54">
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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="0.47647156"
                           y3="4.1627"
                           yFract="0.4932109"
                           z3="10.1533"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.03717"
                           xFract="0.24137085"
                           y3="4.23154"
                           yFract="0.5013673"
                           z3="8.70809"
                           zFract="0.39190324"/>
                     <atom elementType="Ni"
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                           x3="8.43529"
                           xFract="0.99944194"
                           y3="6.33552"
                           yFract="0.75065403"
                           z3="4.22535"
                           zFract="0.19015977"/>
                     <atom elementType="Ni"
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                           x3="6.31814"
                           xFract="0.74859479"
                           y3="4.22866"
                           yFract="0.50102607"
                           z3="4.20121"
                           zFract="0.18907336"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.00058886"
                           y3="0.02394"
                           yFract="0.00283649"
                           z3="6.36583"
                           zFract="0.286491"/>
                     <atom elementType="Ni"
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                           x3="6.33242"
                           xFract="0.75028673"
                           y3="8.43656"
                           yFract="0.99959242"
                           z3="4.21978"
                           zFract="0.18990909"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.12892"
                           xFract="0.25224171"
                           y3="4.22067"
                           yFract="0.50007938"
                           z3="4.15472"
                           zFract="0.1869811"/>
                     <atom elementType="Ni"
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                           x3="4.19051"
                           xFract="0.49650592"
                           y3="2.06926"
                           yFract="0.24517299"
                           z3="8.49302"
                           zFract="0.38222412"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31683"
                           xFract="0.74843957"
                           y3="2.1604"
                           yFract="0.25597156"
                           z3="6.38586"
                           zFract="0.28739244"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34646"
                           xFract="0.75195024"
                           y3="8.42847"
                           yFract="0.99863389"
                           z3="8.46639"
                           zFract="0.38102565"/>
                     <atom elementType="Mg"
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                           x3="8.39918"
                           xFract="0.99516351"
                           y3="2.12451"
                           yFract="0.25171919"
                           z3="4.23549"
                           zFract="0.19061611"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.22295"
                           xFract="0.50034953"
                           y3="6.29674"
                           yFract="0.74605924"
                           z3="4.28098"
                           zFract="0.19266337"/>
                     <atom elementType="Mg"
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                           x3="0.01771"
                           xFract="0.00209834"
                           y3="2.14639"
                           yFract="0.25431161"
                           z3="8.40948"
                           zFract="0.37846445"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.1852"
                           xFract="0.49587678"
                           y3="6.27502"
                           yFract="0.74348578"
                           z3="8.48449"
                           zFract="0.38184023"/>
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                           xFract="0.25143957"
                           y3="2.18417"
                           yFract="0.25878791"
                           z3="6.35662"
                           zFract="0.28607651"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.24030095"
                           y3="6.2587"
                           yFract="0.74155213"
                           z3="6.47624"
                           zFract="0.29145995"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
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                           xFract="0.99602844"
                           y3="6.28371"
                           yFract="0.7445154"
                           z3="8.7056"
                           zFract="0.39179118"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75848934"
                           y3="4.20997"
                           yFract="0.49881161"
                           z3="8.63117"
                           zFract="0.38844149"/>
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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="0.03977"
                           xFract="0.00471209"
                           y3="4.26402"
                           yFract="0.50521564"
                           z3="6.32941"
                           zFract="0.28485194"/>
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                           xFract="0.50061374"
                           y3="4.20555"
                           yFract="0.49828791"
                           z3="6.32532"
                           zFract="0.28466787"/>
                     <atom elementType="Zn"
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                           x3="4.24404"
                           xFract="0.50284834"
                           y3="2.11688"
                           yFract="0.25081517"
                           z3="4.20141"
                           zFract="0.18908236"/>
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                           x3="4.21028"
                           xFract="0.49884834"
                           y3="8.41019"
                           yFract="0.99646801"
                           z3="6.39406"
                           zFract="0.28776148"/>
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                           xFract="0.24516114"
                           y3="8.37633"
                           yFract="0.99245616"
                           z3="8.46113"
                           zFract="0.38078893"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
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                     <bond atomRefs2="a22 a63" order="S"/>
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
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                     <bond atomRefs2="a25 a59" order="S"/>
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                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
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                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
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                     <bond atomRefs2="a31 a75" order="S"/>
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                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
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                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" 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.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.01836"
                           xFract="0.476109"
                           y3="4.16399"
                           yFract="0.49336374"
                           z3="10.15782"
                           zFract="0.45714761"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.03637"
                           xFract="0.24127607"
                           y3="4.2319"
                           yFract="0.50140995"
                           z3="8.70911"
                           zFract="0.39194914"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43528"
                           xFract="0.99944076"
                           y3="6.33595"
                           yFract="0.75070498"
                           z3="4.22592"
                           zFract="0.19018542"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31682"
                           xFract="0.74843839"
                           y3="4.22895"
                           yFract="0.50106043"
                           z3="4.20141"
                           zFract="0.18908236"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00469"
                           xFract="0.00055569"
                           y3="0.02413"
                           yFract="0.002859"
                           z3="6.36549"
                           zFract="0.2864757"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33286"
                           xFract="0.75033886"
                           y3="8.43619"
                           yFract="0.99954858"
                           z3="4.2202"
                           zFract="0.18992799"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12842"
                           xFract="0.25218246"
                           y3="4.22078"
                           yFract="0.50009242"
                           z3="4.15496"
                           zFract="0.1869919"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18998"
                           xFract="0.49644313"
                           y3="2.06979"
                           yFract="0.24523578"
                           z3="8.49394"
                           zFract="0.38226553"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31689"
                           xFract="0.74844668"
                           y3="2.16074"
                           yFract="0.25601185"
                           z3="6.3861"
                           zFract="0.28740324"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34611"
                           xFract="0.75190877"
                           y3="8.42825"
                           yFract="0.99860782"
                           z3="8.46747"
                           zFract="0.38107426"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39932"
                           xFract="0.99518009"
                           y3="2.12374"
                           yFract="0.25162796"
                           z3="4.23597"
                           zFract="0.19063771"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2232"
                           xFract="0.50037915"
                           y3="6.29673"
                           yFract="0.74605806"
                           z3="4.28118"
                           zFract="0.19267237"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01807"
                           xFract="0.002141"
                           y3="2.14704"
                           yFract="0.25438863"
                           z3="8.40995"
                           zFract="0.3784856"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18488"
                           xFract="0.49583886"
                           y3="6.27454"
                           yFract="0.74342891"
                           z3="8.48624"
                           zFract="0.38191899"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12193"
                           xFract="0.25141351"
                           y3="2.18457"
                           yFract="0.25883531"
                           z3="6.35715"
                           zFract="0.28610036"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02756"
                           xFract="0.24023223"
                           y3="6.25888"
                           yFract="0.74157346"
                           z3="6.47733"
                           zFract="0.291509"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.4061"
                           xFract="0.99598341"
                           y3="6.28372"
                           yFract="0.74451659"
                           z3="8.70703"
                           zFract="0.39185554"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.40104"
                           xFract="0.75841706"
                           y3="4.20982"
                           yFract="0.49879384"
                           z3="8.63281"
                           zFract="0.3885153"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03963"
                           xFract="0.0046955"
                           y3="4.26403"
                           yFract="0.50521682"
                           z3="6.33006"
                           zFract="0.28488119"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22513"
                           xFract="0.50060782"
                           y3="4.20657"
                           yFract="0.49840877"
                           z3="6.32604"
                           zFract="0.28470027"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24404"
                           xFract="0.50284834"
                           y3="2.11706"
                           yFract="0.25083649"
                           z3="4.20154"
                           zFract="0.18908821"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21044"
                           xFract="0.4988673"
                           y3="8.41031"
                           yFract="0.99648223"
                           z3="6.39442"
                           zFract="0.28777768"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06929"
                           xFract="0.24517654"
                           y3="8.37616"
                           yFract="0.99243602"
                           z3="8.46226"
                           zFract="0.38083978"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.39905"
                           xFract="0.75818128"
                           y3="6.28048"
                           yFract="0.7441327"
                           z3="6.4280"
                           zFract="0.28928893"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08632"
                           xFract="0.24719431"
                           y3="8.37941"
                           yFract="0.99282109"
                           z3="4.23564"
                           zFract="0.19062286"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00191"
                           xFract="-0.0002263"
                           y3="2.01152"
                           yFract="0.23833175"
                           z3="6.35697"
                           zFract="0.28609226"/>
                     <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="2.13302"
                           xFract="0.25272749"
                           y3="0.1149"
                           yFract="0.01361374"
                           z3="6.35122"
                           zFract="0.28583348"/>
                     <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="8.42419"
                           xFract="0.99812678"
                           y3="0.02774"
                           yFract="0.00328673"
                           z3="4.34915"
                           zFract="0.19573132"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02285"
                           xFract="0.00270735"
                           y3="0.03916"
                           yFract="0.00463981"
                           z3="8.50719"
                           zFract="0.38286184"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24682227"
                           y3="2.2256"
                           yFract="0.26369668"
                           z3="4.20614"
                           zFract="0.18929523"/>
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                           xFract="0.25090047"
                           y3="2.28135"
                           yFract="0.27030213"
                           z3="8.50156"
                           zFract="0.38260846"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50003791"
                           y3="2.21954"
                           yFract="0.26297867"
                           z3="6.45152"
                           zFract="0.29034743"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74627962"
                           y3="0.03015"
                           yFract="0.00357227"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49879265"
                           y3="8.39688"
                           yFract="0.994891"
                           z3="4.30528"
                           zFract="0.19375698"/>
                     <atom elementType="O"
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                           x3="4.16463"
                           xFract="0.49343957"
                           y3="8.4043"
                           yFract="0.99577014"
                           z3="8.56329"
                           zFract="0.38538659"/>
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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="6.33123"
                           xFract="0.75014573"
                           y3="2.09885"
                           yFract="0.24867891"
                           z3="4.29672"
                           zFract="0.19337174"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.32908"
                           xFract="0.749891"
                           y3="2.15532"
                           yFract="0.25536967"
                           z3="8.52236"
                           zFract="0.38354455"/>
                     <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"/>
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                           x3="0.03133"
                           xFract="0.00371209"
                           y3="6.52632"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.57">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.16104"
                           yFract="0.25604739"
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                           z3="0.0000"
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                           yFract="0.74340877"
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                           y3="2.18485"
                           yFract="0.25886848"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="4.20692"
                           yFract="0.49845024"
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                           xFract="0.50285545"
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                           yFract="0.25083175"
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
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                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" 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.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.01095"
                           xFract="0.47523104"
                           y3="4.16784"
                           yFract="0.49381991"
                           z3="10.16337"
                           zFract="0.45739739"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.0311"
                           xFract="0.24065166"
                           y3="4.23294"
                           yFract="0.50153318"
                           z3="8.71102"
                           zFract="0.3920351"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43528"
                           xFract="0.99944076"
                           y3="6.33644"
                           yFract="0.75076303"
                           z3="4.2276"
                           zFract="0.19026103"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31621"
                           xFract="0.74836611"
                           y3="4.22931"
                           yFract="0.50110308"
                           z3="4.20261"
                           zFract="0.18913636"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00344"
                           xFract="0.00040758"
                           y3="0.02328"
                           yFract="0.00275829"
                           z3="6.36594"
                           zFract="0.28649595"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33339"
                           xFract="0.75040166"
                           y3="8.43522"
                           yFract="0.99943365"
                           z3="4.22165"
                           zFract="0.18999325"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1266"
                           xFract="0.25196682"
                           y3="4.22158"
                           yFract="0.5001872"
                           z3="4.15475"
                           zFract="0.18698245"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18905"
                           xFract="0.49633294"
                           y3="2.07076"
                           yFract="0.24535071"
                           z3="8.49628"
                           zFract="0.38237084"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31696"
                           xFract="0.74845498"
                           y3="2.16176"
                           yFract="0.2561327"
                           z3="6.38702"
                           zFract="0.28744464"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34572"
                           xFract="0.75186256"
                           y3="8.42764"
                           yFract="0.99853555"
                           z3="8.46976"
                           zFract="0.38117732"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39974"
                           xFract="0.99522986"
                           y3="2.12266"
                           yFract="0.2515"
                           z3="4.2372"
                           zFract="0.19069307"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22356"
                           xFract="0.5004218"
                           y3="6.29784"
                           yFract="0.74618957"
                           z3="4.28173"
                           zFract="0.19269712"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01859"
                           xFract="0.00220261"
                           y3="2.14886"
                           yFract="0.25460427"
                           z3="8.41153"
                           zFract="0.37855671"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18387"
                           xFract="0.49571919"
                           y3="6.27397"
                           yFract="0.74336137"
                           z3="8.49112"
                           zFract="0.38213861"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12158"
                           xFract="0.25137204"
                           y3="2.18552"
                           yFract="0.25894787"
                           z3="6.35837"
                           zFract="0.28615527"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02614"
                           xFract="0.24006398"
                           y3="6.25919"
                           yFract="0.74161019"
                           z3="6.47999"
                           zFract="0.29162871"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40506"
                           xFract="0.99586019"
                           y3="6.28391"
                           yFract="0.7445391"
                           z3="8.70928"
                           zFract="0.3919568"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.39943"
                           xFract="0.7582263"
                           y3="4.20935"
                           yFract="0.49873815"
                           z3="8.63659"
                           zFract="0.38868542"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0394"
                           xFract="0.00466825"
                           y3="4.26458"
                           yFract="0.50528199"
                           z3="6.33109"
                           zFract="0.28492754"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22492"
                           xFract="0.50058294"
                           y3="4.20777"
                           yFract="0.49855095"
                           z3="6.32808"
                           zFract="0.28479208"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24426"
                           xFract="0.50287441"
                           y3="2.1169"
                           yFract="0.25081754"
                           z3="4.20216"
                           zFract="0.18911611"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21073"
                           xFract="0.49890166"
                           y3="8.41105"
                           yFract="0.99656991"
                           z3="6.39531"
                           zFract="0.28781773"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06836"
                           xFract="0.24506635"
                           y3="8.3759"
                           yFract="0.99240521"
                           z3="8.4648"
                           zFract="0.3809541"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.40101"
                           xFract="0.75841351"
                           y3="6.2805"
                           yFract="0.74413507"
                           z3="6.43003"
                           zFract="0.28938029"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08684"
                           xFract="0.24725592"
                           y3="8.38009"
                           yFract="0.99290166"
                           z3="4.23673"
                           zFract="0.19067192"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00181"
                           xFract="-0.00021445"
                           y3="2.01215"
                           yFract="0.2384064"
                           z3="6.35976"
                           zFract="0.28621782"/>
                     <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="2.13398"
                           xFract="0.25284123"
                           y3="0.11446"
                           yFract="0.01356161"
                           z3="6.35291"
                           zFract="0.28590954"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99825355"
                           y3="0.02872"
                           yFract="0.00340284"
                           z3="4.35168"
                           zFract="0.19584518"/>
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                           xFract="0.00258057"
                           y3="0.03866"
                           yFract="0.00458057"
                           z3="8.50971"
                           zFract="0.38297525"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24674408"
                           y3="2.22521"
                           yFract="0.26365047"
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                           zFract="0.18935959"/>
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                           xFract="0.25096445"
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                           yFract="0.2703827"
                           z3="8.50314"
                           zFract="0.38267957"/>
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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="0.50002962"
                           y3="2.21911"
                           yFract="0.26292773"
                           z3="6.45305"
                           zFract="0.29041629"/>
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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="0.74614218"
                           y3="0.02961"
                           yFract="0.00350829"
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                           zFract="0.28907426"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.4987891"
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                           yFract="0.9948436"
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                           xFract="0.49356517"
                           y3="8.40536"
                           yFract="0.99589573"
                           z3="8.56543"
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                           x3="6.3300"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
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                     <bond atomRefs2="a37 a62" order="S"/>
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                     <bond atomRefs2="a41 a56" 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.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.0067"
                           xFract="0.47472749"
                           y3="4.17039"
                           yFract="0.49412204"
                           z3="10.16499"
                           zFract="0.4574703"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.03113"
                           xFract="0.24065521"
                           y3="4.23371"
                           yFract="0.50162441"
                           z3="8.71281"
                           zFract="0.39211566"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43541"
                           xFract="0.99945616"
                           y3="6.33595"
                           yFract="0.75070498"
                           z3="4.22856"
                           zFract="0.19030423"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31824"
                           xFract="0.74860664"
                           y3="4.22872"
                           yFract="0.50103318"
                           z3="4.20379"
                           zFract="0.18918947"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00333"
                           xFract="0.00039455"
                           y3="0.0234"
                           yFract="0.00277251"
                           z3="6.36892"
                           zFract="0.28663006"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33298"
                           xFract="0.75035308"
                           y3="8.43519"
                           yFract="0.99943009"
                           z3="4.22266"
                           zFract="0.1900387"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12616"
                           xFract="0.25191469"
                           y3="4.22188"
                           yFract="0.50022275"
                           z3="4.15437"
                           zFract="0.18696535"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18908"
                           xFract="0.49633649"
                           y3="2.07102"
                           yFract="0.24538152"
                           z3="8.49757"
                           zFract="0.38242889"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31683"
                           xFract="0.74843957"
                           y3="2.16185"
                           yFract="0.25614336"
                           z3="6.38862"
                           zFract="0.28751665"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34574"
                           xFract="0.75186493"
                           y3="8.42777"
                           yFract="0.99855095"
                           z3="8.4710"
                           zFract="0.38123312"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39961"
                           xFract="0.99521445"
                           y3="2.12328"
                           yFract="0.25157346"
                           z3="4.23793"
                           zFract="0.19072592"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22313"
                           xFract="0.50037085"
                           y3="6.29853"
                           yFract="0.74627133"
                           z3="4.28243"
                           zFract="0.19272862"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01786"
                           xFract="0.00211611"
                           y3="2.14852"
                           yFract="0.25456398"
                           z3="8.41307"
                           zFract="0.37862601"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.1831"
                           xFract="0.49562796"
                           y3="6.27479"
                           yFract="0.74345853"
                           z3="8.49295"
                           zFract="0.38222097"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12175"
                           xFract="0.25139218"
                           y3="2.1857"
                           yFract="0.25896919"
                           z3="6.35917"
                           zFract="0.28619127"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02649"
                           xFract="0.24010545"
                           y3="6.25944"
                           yFract="0.74163981"
                           z3="6.48151"
                           zFract="0.29169712"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40431"
                           xFract="0.99577133"
                           y3="6.28423"
                           yFract="0.74457701"
                           z3="8.70988"
                           zFract="0.3919838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.39806"
                           xFract="0.75806398"
                           y3="4.20892"
                           yFract="0.4986872"
                           z3="8.63858"
                           zFract="0.38877498"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03927"
                           xFract="0.00465284"
                           y3="4.26483"
                           yFract="0.50531161"
                           z3="6.33062"
                           zFract="0.28490639"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22472"
                           xFract="0.50055924"
                           y3="4.20693"
                           yFract="0.49845142"
                           z3="6.32929"
                           zFract="0.28484653"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2446"
                           xFract="0.50291469"
                           y3="2.11657"
                           yFract="0.25077844"
                           z3="4.20278"
                           zFract="0.18914401"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21062"
                           xFract="0.49888863"
                           y3="8.41163"
                           yFract="0.99663863"
                           z3="6.39676"
                           zFract="0.28788299"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06717"
                           xFract="0.24492536"
                           y3="8.37594"
                           yFract="0.99240995"
                           z3="8.46585"
                           zFract="0.38100135"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.40124"
                           xFract="0.75844076"
                           y3="6.28013"
                           yFract="0.74409123"
                           z3="6.43185"
                           zFract="0.2894622"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08802"
                           xFract="0.24739573"
                           y3="8.38063"
                           yFract="0.99296564"
                           z3="4.23739"
                           zFract="0.19070162"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00171"
                           xFract="-0.00020261"
                           y3="2.0128"
                           yFract="0.23848341"
                           z3="6.36006"
                           zFract="0.28623132"/>
                     <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="2.13304"
                           xFract="0.25272986"
                           y3="0.11426"
                           yFract="0.01353791"
                           z3="6.35343"
                           zFract="0.28593294"/>
                     <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="8.42544"
                           xFract="0.99827488"
                           y3="0.02914"
                           yFract="0.00345261"
                           z3="4.35187"
                           zFract="0.19585374"/>
                     <atom elementType="O"
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                           x3="0.02101"
                           xFract="0.00248934"
                           y3="0.03891"
                           yFract="0.00461019"
                           z3="8.51028"
                           zFract="0.3830009"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24674408"
                           y3="2.22538"
                           yFract="0.26367062"
                           z3="4.20811"
                           zFract="0.18938389"/>
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                           x3="2.11815"
                           xFract="0.25096564"
                           y3="2.28242"
                           yFract="0.27042891"
                           z3="8.50439"
                           zFract="0.38273582"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.21962"
                           xFract="0.49995498"
                           y3="2.21939"
                           yFract="0.2629609"
                           z3="6.45385"
                           zFract="0.2904523"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" 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.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="3.99908"
                           xFract="0.47382464"
                           y3="4.17454"
                           yFract="0.49461374"
                           z3="10.17361"
                           zFract="0.45785824"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.03218"
                           xFract="0.24077962"
                           y3="4.23507"
                           yFract="0.50178555"
                           z3="8.71669"
                           zFract="0.39229028"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.4357"
                           xFract="0.99949052"
                           y3="6.33499"
                           yFract="0.75059123"
                           z3="4.22991"
                           zFract="0.19036499"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.32197"
                           xFract="0.74904858"
                           y3="4.22758"
                           yFract="0.5008981"
                           z3="4.20588"
                           zFract="0.18928353"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00342"
                           xFract="0.00040521"
                           y3="0.02407"
                           yFract="0.0028519"
                           z3="6.37464"
                           zFract="0.28688749"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33213"
                           xFract="0.75025237"
                           y3="8.43531"
                           yFract="0.99944431"
                           z3="4.22455"
                           zFract="0.19012376"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12592"
                           xFract="0.25188626"
                           y3="4.22224"
                           yFract="0.5002654"
                           z3="4.15361"
                           zFract="0.18693114"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18925"
                           xFract="0.49635664"
                           y3="2.07137"
                           yFract="0.24542299"
                           z3="8.4999"
                           zFract="0.38253375"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31657"
                           xFract="0.74840877"
                           y3="2.16193"
                           yFract="0.25615284"
                           z3="6.39196"
                           zFract="0.28766697"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34572"
                           xFract="0.75186256"
                           y3="8.42813"
                           yFract="0.9985936"
                           z3="8.47318"
                           zFract="0.38133123"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39934"
                           xFract="0.99518246"
                           y3="2.12472"
                           yFract="0.25174408"
                           z3="4.23927"
                           zFract="0.19078623"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2222"
                           xFract="0.50026066"
                           y3="6.29951"
                           yFract="0.74638744"
                           z3="4.28388"
                           zFract="0.19279388"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01619"
                           xFract="0.00191825"
                           y3="2.14759"
                           yFract="0.25445379"
                           z3="8.41604"
                           zFract="0.37875968"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18165"
                           xFract="0.49545616"
                           y3="6.27667"
                           yFract="0.74368128"
                           z3="8.4960"
                           zFract="0.38235824"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12206"
                           xFract="0.25142891"
                           y3="2.18593"
                           yFract="0.25899645"
                           z3="6.36071"
                           zFract="0.28626058"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02752"
                           xFract="0.24022749"
                           y3="6.25984"
                           yFract="0.7416872"
                           z3="6.48421"
                           zFract="0.29181863"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.40284"
                           xFract="0.99559716"
                           y3="6.28472"
                           yFract="0.74463507"
                           z3="8.71079"
                           zFract="0.39202475"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.39534"
                           xFract="0.75774171"
                           y3="4.20818"
                           yFract="0.49859953"
                           z3="8.64226"
                           zFract="0.38894059"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0391"
                           xFract="0.0046327"
                           y3="4.26521"
                           yFract="0.50535664"
                           z3="6.32955"
                           zFract="0.28485824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22429"
                           xFract="0.50050829"
                           y3="4.20514"
                           yFract="0.49823934"
                           z3="6.33146"
                           zFract="0.28494419"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24534"
                           xFract="0.50300237"
                           y3="2.11604"
                           yFract="0.25071564"
                           z3="4.20394"
                           zFract="0.18919622"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2103"
                           xFract="0.49885071"
                           y3="8.41267"
                           yFract="0.99676185"
                           z3="6.39984"
                           zFract="0.2880216"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06495"
                           xFract="0.24466232"
                           y3="8.3761"
                           yFract="0.99242891"
                           z3="8.46761"
                           zFract="0.38108056"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.40113"
                           xFract="0.75842773"
                           y3="6.27933"
                           yFract="0.74399645"
                           z3="6.43548"
                           zFract="0.28962556"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09026"
                           xFract="0.24766114"
                           y3="8.38171"
                           yFract="0.9930936"
                           z3="4.23854"
                           zFract="0.19075338"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00156"
                           xFract="-0.00018483"
                           y3="2.01412"
                           yFract="0.23863981"
                           z3="6.36045"
                           zFract="0.28624887"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25245853"
                           y3="0.11375"
                           yFract="0.01347749"
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                           zFract="0.2859802"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.99830806"
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                           zFract="0.19585959"/>
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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.65">
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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="0.47419905"
                           y3="4.17282"
                           yFract="0.49440995"
                           z3="10.17003"
                           zFract="0.45769712"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.03174"
                           xFract="0.24072749"
                           y3="4.2345"
                           yFract="0.50171801"
                           z3="8.71508"
                           zFract="0.39221782"/>
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                           x3="8.43558"
                           xFract="0.9994763"
                           y3="6.33539"
                           yFract="0.75063863"
                           z3="4.22935"
                           zFract="0.19033978"/>
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                           x3="6.32042"
                           xFract="0.74886493"
                           y3="4.22805"
                           yFract="0.50095379"
                           z3="4.20501"
                           zFract="0.18924437"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00338"
                           xFract="0.00040047"
                           y3="0.02379"
                           yFract="0.00281872"
                           z3="6.37227"
                           zFract="0.28678083"/>
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                           id="a8"
                           x3="6.33249"
                           xFract="0.75029502"
                           y3="8.43526"
                           yFract="0.99943839"
                           z3="4.22377"
                           zFract="0.19008866"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12602"
                           xFract="0.2518981"
                           y3="4.22209"
                           yFract="0.50024763"
                           z3="4.15393"
                           zFract="0.18694554"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18918"
                           xFract="0.49634834"
                           y3="2.07123"
                           yFract="0.2454064"
                           z3="8.49894"
                           zFract="0.38249055"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31668"
                           xFract="0.7484218"
                           y3="2.1619"
                           yFract="0.25614929"
                           z3="6.39057"
                           zFract="0.28760441"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34573"
                           xFract="0.75186374"
                           y3="8.42798"
                           yFract="0.99857583"
                           z3="8.47228"
                           zFract="0.38129073"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39945"
                           xFract="0.9951955"
                           y3="2.12412"
                           yFract="0.25167299"
                           z3="4.23871"
                           zFract="0.19076103"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22259"
                           xFract="0.50030687"
                           y3="6.2991"
                           yFract="0.74633886"
                           z3="4.28328"
                           zFract="0.19276688"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01689"
                           xFract="0.00200118"
                           y3="2.14798"
                           yFract="0.2545"
                           z3="8.41481"
                           zFract="0.37870432"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18225"
                           xFract="0.49552725"
                           y3="6.27589"
                           yFract="0.74358886"
                           z3="8.49473"
                           zFract="0.38230108"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12193"
                           xFract="0.25141351"
                           y3="2.18584"
                           yFract="0.25898578"
                           z3="6.36007"
                           zFract="0.28623177"/>
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="2.02709"
                           xFract="0.24017654"
                           y3="6.25967"
                           yFract="0.74166706"
                           z3="6.48309"
                           zFract="0.29176823"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="8.40345"
                           xFract="0.99566943"
                           y3="6.28452"
                           yFract="0.74461137"
                           z3="8.71041"
                           zFract="0.39200765"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a28"
                           x3="6.39647"
                           xFract="0.75787559"
                           y3="4.20849"
                           yFract="0.49863626"
                           z3="8.64073"
                           zFract="0.38887174"/>
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a30"
                           x3="0.03917"
                           xFract="0.004641"
                           y3="4.26505"
                           yFract="0.50533768"
                           z3="6.32999"
                           zFract="0.28487804"/>
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                           id="a31"
                           x3="4.22447"
                           xFract="0.50052962"
                           y3="4.20588"
                           yFract="0.49832701"
                           z3="6.33056"
                           zFract="0.28490369"/>
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                           id="a32"
                           x3="4.24504"
                           xFract="0.50296682"
                           y3="2.11626"
                           yFract="0.25074171"
                           z3="4.20346"
                           zFract="0.18917462"/>
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                           id="a33"
                           x3="4.21043"
                           xFract="0.49886611"
                           y3="8.41224"
                           yFract="0.9967109"
                           z3="6.39856"
                           zFract="0.287964"/>
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                           xFract="0.24477133"
                           y3="8.37603"
                           yFract="0.99242062"
                           z3="8.46688"
                           zFract="0.3810477"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75843365"
                           y3="6.27966"
                           yFract="0.74403555"
                           z3="6.43397"
                           zFract="0.28955761"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24755095"
                           y3="8.38126"
                           yFract="0.99304028"
                           z3="4.23806"
                           zFract="0.19073177"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00019194"
                           y3="2.01357"
                           yFract="0.23857464"
                           z3="6.36028"
                           zFract="0.28624122"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25257109"
                           y3="0.11396"
                           yFract="0.01350237"
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                           zFract="0.2859604"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99829384"
                           y3="0.02953"
                           yFract="0.00349882"
                           z3="4.35194"
                           zFract="0.19585689"/>
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                           xFract="0.00237322"
                           y3="0.03935"
                           yFract="0.00466232"
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                           zFract="0.383027"/>
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.26370379"
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                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.00263"
                           xFract="0.47424526"
                           y3="4.17258"
                           yFract="0.49438152"
                           z3="10.17012"
                           zFract="0.45770117"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.03151"
                           xFract="0.24070024"
                           y3="4.23439"
                           yFract="0.50170498"
                           z3="8.7149"
                           zFract="0.39220972"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="8.43556"
                           xFract="0.99947393"
                           y3="6.33558"
                           yFract="0.75066114"
                           z3="4.2292"
                           zFract="0.19033303"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.31981"
                           xFract="0.74879265"
                           y3="4.22821"
                           yFract="0.50097275"
                           z3="4.20483"
                           zFract="0.18923627"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00337"
                           xFract="0.00039929"
                           y3="0.02387"
                           yFract="0.0028282"
                           z3="6.3716"
                           zFract="0.28675068"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33261"
                           xFract="0.75030924"
                           y3="8.43525"
                           yFract="0.9994372"
                           z3="4.22369"
                           zFract="0.19008506"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12621"
                           xFract="0.25192062"
                           y3="4.22201"
                           yFract="0.50023815"
                           z3="4.15406"
                           zFract="0.1869514"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18914"
                           xFract="0.4963436"
                           y3="2.07121"
                           yFract="0.24540403"
                           z3="8.49888"
                           zFract="0.38248785"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3167"
                           xFract="0.74842417"
                           y3="2.16194"
                           yFract="0.25615403"
                           z3="6.39041"
                           zFract="0.28759721"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34564"
                           xFract="0.75185308"
                           y3="8.42795"
                           yFract="0.99857227"
                           z3="8.47212"
                           zFract="0.38128353"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="8.39949"
                           xFract="0.99520024"
                           y3="2.12398"
                           yFract="0.2516564"
                           z3="4.23862"
                           zFract="0.19075698"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22267"
                           xFract="0.50031635"
                           y3="6.29888"
                           yFract="0.7463128"
                           z3="4.28329"
                           zFract="0.19276733"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.01699"
                           xFract="0.00201303"
                           y3="2.14813"
                           yFract="0.25451777"
                           z3="8.41462"
                           zFract="0.37869577"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18232"
                           xFract="0.49553555"
                           y3="6.27584"
                           yFract="0.74358294"
                           z3="8.49455"
                           zFract="0.38229298"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12183"
                           xFract="0.25140166"
                           y3="2.18584"
                           yFract="0.25898578"
                           z3="6.36003"
                           zFract="0.28622997"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.02705"
                           xFract="0.2401718"
                           y3="6.25961"
                           yFract="0.74165995"
                           z3="6.4829"
                           zFract="0.29175968"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.4035"
                           xFract="0.99567536"
                           y3="6.28438"
                           yFract="0.74459479"
                           z3="8.71034"
                           zFract="0.3920045"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.39658"
                           xFract="0.75788863"
                           y3="4.20862"
                           yFract="0.49865166"
                           z3="8.64056"
                           zFract="0.38886409"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.03924"
                           xFract="0.00464929"
                           y3="4.26501"
                           yFract="0.50533294"
                           z3="6.33015"
                           zFract="0.28488524"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.22447"
                           xFract="0.50052962"
                           y3="4.20614"
                           yFract="0.49835782"
                           z3="6.33039"
                           zFract="0.28489604"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.24502"
                           xFract="0.50296445"
                           y3="2.1164"
                           yFract="0.25075829"
                           z3="4.20335"
                           zFract="0.18916967"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21039"
                           xFract="0.49886137"
                           y3="8.41213"
                           yFract="0.99669787"
                           z3="6.39849"
                           zFract="0.28796085"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06607"
                           xFract="0.24479502"
                           y3="8.37605"
                           yFract="0.99242299"
                           z3="8.46676"
                           zFract="0.3810423"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.40101"
                           xFract="0.75841351"
                           y3="6.27973"
                           yFract="0.74404384"
                           z3="6.43385"
                           zFract="0.28955221"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08906"
                           xFract="0.24751896"
                           y3="8.38123"
                           yFract="0.99303673"
                           z3="4.23797"
                           zFract="0.19072772"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00167"
                           xFract="-0.00019787"
                           y3="2.01351"
                           yFract="0.23856754"
                           z3="6.3604"
                           zFract="0.28624662"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13179"
                           xFract="0.25258175"
                           y3="0.11399"
                           yFract="0.01350592"
                           z3="6.35407"
                           zFract="0.28596175"/>
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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="8.42559"
                           xFract="0.99829265"
                           y3="0.02942"
                           yFract="0.00348578"
                           z3="4.35199"
                           zFract="0.19585914"/>
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                           id="a48"
                           x3="0.02003"
                           xFract="0.00237322"
                           y3="0.03942"
                           yFract="0.00467062"
                           z3="8.51089"
                           zFract="0.38302835"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.28568"
                           xFract="0.50778199"
                           y3="4.24481"
                           yFract="0.50293957"
                           z3="4.10206"
                           zFract="0.18461116"/>
                     <atom elementType="O"
                           id="a78"
                           x3="3.95223"
                           xFract="0.4682737"
                           y3="4.28046"
                           yFract="0.50716351"
                           z3="9.19969"
                           zFract="0.41402745"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.31833"
                           xFract="0.7486173"
                           y3="6.34204"
                           yFract="0.75142654"
                           z3="4.26431"
                           zFract="0.19191314"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.29475"
                           xFract="0.74582346"
                           y3="6.27506"
                           yFract="0.74349052"
                           z3="8.59839"
                           zFract="0.38696625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a78" order="S"/>
                     <bond atomRefs2="a2 a76" order="S"/>
                     <bond atomRefs2="a2 a72" order="S"/>
                     <bond atomRefs2="a2 a79" order="S"/>
                     <bond atomRefs2="a2 a69" order="S"/>
                     <bond atomRefs2="a3 a71" order="S"/>
                     <bond atomRefs2="a3 a68" order="S"/>
                     <bond atomRefs2="a3 a78" order="S"/>
                     <bond atomRefs2="a3 a51" order="S"/>
                     <bond atomRefs2="a4 a80" order="S"/>
                     <bond atomRefs2="a4 a67" order="S"/>
                     <bond atomRefs2="a5 a77" order="S"/>
                     <bond atomRefs2="a5 a74" order="S"/>
                     <bond atomRefs2="a5 a80" order="S"/>
                     <bond atomRefs2="a5 a67" order="S"/>
                     <bond atomRefs2="a5 a75" order="S"/>
                     <bond atomRefs2="a5 a60" order="S"/>
                     <bond atomRefs2="a6 a76" order="S"/>
                     <bond atomRefs2="a6 a74" order="S"/>
                     <bond atomRefs2="a6 a79" order="S"/>
                     <bond atomRefs2="a6 a59" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a45" order="S"/>
                     <bond atomRefs2="a8 a80" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a9 a69" order="S"/>
                     <bond atomRefs2="a9 a64" order="S"/>
                     <bond atomRefs2="a9 a49" order="S"/>
                     <bond atomRefs2="a9 a66" order="S"/>
                     <bond atomRefs2="a9 a76" order="S"/>
                     <bond atomRefs2="a10 a70" order="S"/>
                     <bond atomRefs2="a10 a64" order="S"/>
                     <bond atomRefs2="a10 a50" order="S"/>
                     <bond atomRefs2="a10 a65" order="S"/>
                     <bond atomRefs2="a11 a53" order="S"/>
                     <bond atomRefs2="a11 a61" order="S"/>
                     <bond atomRefs2="a11 a51" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a75" order="S"/>
                     <bond atomRefs2="a12 a53" order="S"/>
                     <bond atomRefs2="a12 a55" order="S"/>
                     <bond atomRefs2="a12 a61" order="S"/>
                     <bond atomRefs2="a12 a60" order="S"/>
                     <bond atomRefs2="a13 a81" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a58" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a60" order="S"/>
                     <bond atomRefs2="a14 a67" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a42" order="S"/>
                     <bond atomRefs2="a15 a64" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a80" order="S"/>
                     <bond atomRefs2="a16 a57" order="S"/>
                     <bond atomRefs2="a16 a77" order="S"/>
                     <bond atomRefs2="a16 a72" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a70" order="S"/>
                     <bond atomRefs2="a16 a73" order="S"/>
                     <bond atomRefs2="a17 a51" order="S"/>
                     <bond atomRefs2="a17 a43" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a68" order="S"/>
                     <bond atomRefs2="a18 a76" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a73" order="S"/>
                     <bond atomRefs2="a19 a71" order="S"/>
                     <bond atomRefs2="a19 a81" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a81" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a44" order="S"/>
                     <bond atomRefs2="a41 a46" order="S"/>
                     <bond atomRefs2="a41 a56" 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 0.007 -0.001 0.000 0.008 0.011 0.002 -0.003 0.012 0.002 0.006 -0.000 0.000 0.002 -0.000 0.002 0.002 0.001 0.002 -0.000 -0.001 -0.002 -0.003 0.005 -0.003 -0.003 -0.001 -0.000 -0.004 0.002 0.002 -0.000 0.002 -0.002 -0.007 -0.001 -0.001 -0.000 0.007 0.008 0.006 0.004 0.001 0.005 0.006 -0.001 0.012 0.004 0.003 0.001 0.004 0.005 0.003 0.008 0.008 0.006 0.006 0.005 0.003 0.002 0.003 0.008 0.009 0.007 -0.001 0.008 0.004 0.002 0.009 0.008 0.004 0.011 -0.000 0.003 -0.004 0.011 0.001 0.003 0.005 0.005 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.008 -0.001 -0.001 0.011 0.009 -0.001 -0.004 0.009 0.001 0.014 0.000 0.001 0.003 0.003 0.004 0.004 0.002 0.003 0.000 0.001 -0.001 -0.002 0.007 -0.003 0.000 0.000 -0.002 -0.004 0.001 0.000 0.001 0.005 -0.001 0.003 0.000 -0.000 0.002 0.008 0.005 0.002 0.080 -0.006 0.142 0.074 -0.020 0.119 0.062 0.022 0.017 0.059 0.101 0.078 0.253 0.086 0.098 0.089 0.075 0.072 0.040 0.046 0.142 0.130 0.094 -0.023 0.057 0.055 0.033 0.135 0.174 0.085 0.214 0.025 0.122 -0.101 0.103 0.041 0.021 0.053 0.073 0.041</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.509 0.046 1.545 -1.051 1.198 0.926 1.410 1.254 0.540 1.450 0.000 0.000 0.001 0.002 0.001 0.001 0.001 0.001 0.000 0.001 0.462 0.566 -0.267 0.579 0.396 0.296 0.023 0.591 -0.214 -0.202 0.007 0.008 0.000 0.027 0.002 0.004 0.008 0.009 0.005 -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 1.523 0.044 1.544 -1.032 1.218 0.927 1.402 1.275 0.544 1.471 0.001 0.001 0.005 0.004 0.008 0.007 0.005 0.006 0.000 0.001 0.459 0.561 -0.254 0.573 0.393 0.295 0.021 0.584 -0.212 -0.200 0.008 0.015 -0.003 0.023 0.001 0.002 0.010 0.024 0.018 0.003 0.084 -0.005 0.147 0.079 -0.021 0.131 0.066 0.025 0.018 0.063 0.106 0.080 0.261 0.093 0.104 0.095 0.080 0.075 0.041 0.048 0.150 0.139 0.102 -0.024 0.065 0.059 0.034 0.145 0.182 0.089 0.224 0.025 0.125 -0.105 0.114 0.042 0.024 0.059 0.078 0.044</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.235</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.051</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.129</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.415</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.63262619</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.62306719</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.62784669</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6149</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1362544E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.00263"
                        xFract="0.47424526"
                        y3="4.17258"
                        yFract="0.49438152"
                        z3="10.17012"
                        zFract="0.45770117"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.03151"
                        xFract="0.24070024"
                        y3="4.23439"
                        yFract="0.50170498"
                        z3="8.7149"
                        zFract="0.39220972"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.43556"
                        xFract="0.99947393"
                        y3="6.33558"
                        yFract="0.75066114"
                        z3="4.2292"
                        zFract="0.19033303"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.31981"
                        xFract="0.74879265"
                        y3="4.22821"
                        yFract="0.50097275"
                        z3="4.20483"
                        zFract="0.18923627"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.00337"
                        xFract="0.00039929"
                        y3="0.02387"
                        yFract="0.0028282"
                        z3="6.3716"
                        zFract="0.28675068"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.33261"
                        xFract="0.75030924"
                        y3="8.43525"
                        yFract="0.9994372"
                        z3="4.22369"
                        zFract="0.19008506"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.12621"
                        xFract="0.25192062"
                        y3="4.22201"
                        yFract="0.50023815"
                        z3="4.15406"
                        zFract="0.1869514"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.18914"
                        xFract="0.4963436"
                        y3="2.07121"
                        yFract="0.24540403"
                        z3="8.49888"
                        zFract="0.38248785"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3167"
                        xFract="0.74842417"
                        y3="2.16194"
                        yFract="0.25615403"
                        z3="6.39041"
                        zFract="0.28759721"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.34564"
                        xFract="0.75185308"
                        y3="8.42795"
                        yFract="0.99857227"
                        z3="8.47212"
                        zFract="0.38128353"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="8.39949"
                        xFract="0.99520024"
                        y3="2.12398"
                        yFract="0.2516564"
                        z3="4.23862"
                        zFract="0.19075698"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.22267"
                        xFract="0.50031635"
                        y3="6.29888"
                        yFract="0.7463128"
                        z3="4.28329"
                        zFract="0.19276733"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="0.01699"
                        xFract="0.00201303"
                        y3="2.14813"
                        yFract="0.25451777"
                        z3="8.41462"
                        zFract="0.37869577"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.18232"
                        xFract="0.49553555"
                        y3="6.27584"
                        yFract="0.74358294"
                        z3="8.49455"
                        zFract="0.38229298"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.12183"
                        xFract="0.25140166"
                        y3="2.18584"
                        yFract="0.25898578"
                        z3="6.36003"
                        zFract="0.28622997"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.02705"
                        xFract="0.2401718"
                        y3="6.25961"
                        yFract="0.74165995"
                        z3="6.4829"
                        zFract="0.29175968"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.4035"
                        xFract="0.99567536"
                        y3="6.28438"
                        yFract="0.74459479"
                        z3="8.71034"
                        zFract="0.3920045"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.39658"
                        xFract="0.75788863"
                        y3="4.20862"
                        yFract="0.49865166"
                        z3="8.64056"
                        zFract="0.38886409"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
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   </module>
</module>
