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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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                  <bond atomRefs2="a35 a42" order="S"/>
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                  <bond atomRefs2="a38 a42" order="S"/>
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                  <bond atomRefs2="a41 a48" 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="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           yFract="0.25104739"
                           z3="9.50275"
                           zFract="0.42766652"/>
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                           xFract="0.24557464"
                           y3="4.22634"
                           yFract="0.50075118"
                           z3="8.39342"
                           zFract="0.37774167"/>
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                           x3="6.3521"
                           xFract="0.75261848"
                           y3="4.22876"
                           yFract="0.50103791"
                           z3="8.40322"
                           zFract="0.37818272"/>
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                           xFract="0.24939218"
                           y3="2.12003"
                           yFract="0.25118839"
                           z3="6.35841"
                           zFract="0.28615707"/>
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                           x3="4.25464"
                           xFract="0.50410427"
                           y3="6.32409"
                           yFract="0.74929976"
                           z3="8.40143"
                           zFract="0.37810216"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           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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                           x3="4.20503"
                           xFract="0.4982263"
                           y3="4.20803"
                           yFract="0.49858175"
                           z3="6.35362"
                           zFract="0.28594149"/>
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                           x3="4.2201"
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                           y3="6.33809"
                           yFract="0.75095853"
                           z3="4.20118"
                           zFract="0.18907201"/>
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                           x3="2.1163"
                           xFract="0.25074645"
                           y3="6.30891"
                           yFract="0.74750118"
                           z3="6.34799"
                           zFract="0.28568812"/>
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                           x3="2.14918"
                           xFract="0.25464218"
                           y3="8.43144"
                           yFract="0.99898578"
                           z3="8.37624"
                           zFract="0.3769685"/>
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                           id="a13"
                           x3="8.42128"
                           xFract="0.99778199"
                           y3="2.12649"
                           yFract="0.25195379"
                           z3="8.45832"
                           zFract="0.38066247"/>
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a16"
                           x3="2.12079"
                           xFract="0.25127844"
                           y3="8.42592"
                           yFract="0.99833175"
                           z3="4.24717"
                           zFract="0.19114176"/>
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                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a19"
                           x3="2.11296"
                           xFract="0.25035071"
                           y3="4.22996"
                           yFract="0.50118009"
                           z3="4.21043"
                           zFract="0.1894883"/>
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                           id="a20"
                           x3="8.41491"
                           xFract="0.99702725"
                           y3="6.31206"
                           yFract="0.74787441"
                           z3="8.40904"
                           zFract="0.37844464"/>
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                           id="a21"
                           x3="6.30475"
                           xFract="0.74700829"
                           y3="2.10588"
                           yFract="0.24951185"
                           z3="6.33809"
                           zFract="0.28524257"/>
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                           id="a22"
                           x3="6.33579"
                           xFract="0.75068602"
                           y3="8.42716"
                           yFract="0.99847867"
                           z3="8.57939"
                           zFract="0.38611116"/>
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                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="4.25198"
                           xFract="0.5037891"
                           y3="8.40963"
                           yFract="0.99640166"
                           z3="6.36278"
                           zFract="0.28635374"/>
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                           id="a26"
                           x3="6.33497"
                           xFract="0.75058886"
                           y3="0.01986"
                           yFract="0.00235308"
                           z3="4.16144"
                           zFract="0.18728353"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="8.41577"
                           xFract="0.99712915"
                           y3="4.22996"
                           yFract="0.50118009"
                           z3="6.38333"
                           zFract="0.28727858"/>
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                           id="a29"
                           x3="6.29554"
                           xFract="0.74591706"
                           y3="6.37718"
                           yFract="0.75559005"
                           z3="6.36446"
                           zFract="0.28642934"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.33553"
                           xFract="0.75065521"
                           y3="4.24014"
                           yFract="0.50238626"
                           z3="4.20758"
                           zFract="0.18936004"/>
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                           id="a33"
                           x3="4.22443"
                           xFract="0.50052488"
                           y3="2.08477"
                           yFract="0.24701066"
                           z3="4.22298"
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                           xFract="0.99792417"
                           y3="6.34154"
                           yFract="0.7513673"
                           z3="4.22291"
                           zFract="0.19004995"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
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                           xFract="0.99993839"
                           y3="2.10515"
                           yFract="0.24942536"
                           z3="4.24853"
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                           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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                           id="a39"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="4.23492"
                           xFract="0.50176777"
                           y3="2.11333"
                           yFract="0.25039455"
                           z3="8.4700"
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                           y3="8.43467"
                           yFract="0.99936848"
                           z3="6.36869"
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                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a40" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a22 a58" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a81" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" 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.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.1164"
                           xFract="0.25075829"
                           y3="2.12907"
                           yFract="0.25225948"
                           z3="9.49857"
                           zFract="0.4274784"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.07171"
                           xFract="0.24546327"
                           y3="4.28576"
                           yFract="0.50779147"
                           z3="8.39212"
                           zFract="0.37768317"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35054"
                           xFract="0.75243365"
                           y3="4.23297"
                           yFract="0.50153673"
                           z3="8.41268"
                           zFract="0.37860846"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10464"
                           xFract="0.24936493"
                           y3="2.12552"
                           yFract="0.25183886"
                           z3="6.29932"
                           zFract="0.28349775"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.25707"
                           xFract="0.50439218"
                           y3="6.32189"
                           yFract="0.7490391"
                           z3="8.40423"
                           zFract="0.37822817"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20785"
                           xFract="0.49856043"
                           y3="4.21229"
                           yFract="0.49908649"
                           z3="6.34693"
                           zFract="0.28564041"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22173"
                           xFract="0.50020498"
                           y3="6.33791"
                           yFract="0.7509372"
                           z3="4.20273"
                           zFract="0.18914176"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11749"
                           xFract="0.25088744"
                           y3="6.30611"
                           yFract="0.74716943"
                           z3="6.35154"
                           zFract="0.28584788"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.15297"
                           xFract="0.25509123"
                           y3="8.36871"
                           yFract="0.99155332"
                           z3="8.3506"
                           zFract="0.37581458"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.35851"
                           xFract="0.99034479"
                           y3="2.13363"
                           yFract="0.25279976"
                           z3="8.43485"
                           zFract="0.37960621"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12133"
                           xFract="0.25134242"
                           y3="8.42417"
                           yFract="0.99812441"
                           z3="4.24363"
                           zFract="0.19098245"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11314"
                           xFract="0.25037204"
                           y3="4.23158"
                           yFract="0.50137204"
                           z3="4.21159"
                           zFract="0.1895405"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.41418"
                           xFract="0.99694076"
                           y3="6.30664"
                           yFract="0.74723223"
                           z3="8.40643"
                           zFract="0.37832718"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30402"
                           xFract="0.7469218"
                           y3="2.10717"
                           yFract="0.24966469"
                           z3="6.33532"
                           zFract="0.28511791"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33395"
                           xFract="0.75046801"
                           y3="8.42677"
                           yFract="0.99843246"
                           z3="8.57843"
                           zFract="0.38606796"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25468"
                           xFract="0.504109"
                           y3="8.40555"
                           yFract="0.99591825"
                           z3="6.35999"
                           zFract="0.28622817"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33535"
                           xFract="0.75063389"
                           y3="0.01734"
                           yFract="0.0020545"
                           z3="4.1615"
                           zFract="0.18728623"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.41471"
                           xFract="0.99700355"
                           y3="4.23347"
                           yFract="0.50159597"
                           z3="6.38096"
                           zFract="0.28717192"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.2934"
                           xFract="0.74566351"
                           y3="6.37592"
                           yFract="0.75544076"
                           z3="6.3631"
                           zFract="0.28636814"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33454"
                           xFract="0.75053791"
                           y3="4.24166"
                           yFract="0.50256635"
                           z3="4.20891"
                           zFract="0.18941989"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22574"
                           xFract="0.50068009"
                           y3="2.08416"
                           yFract="0.24693839"
                           z3="4.21947"
                           zFract="0.18989514"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42182"
                           xFract="0.99784597"
                           y3="6.34205"
                           yFract="0.75142773"
                           z3="4.22213"
                           zFract="0.19001485"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.43826"
                           xFract="0.99979384"
                           y3="2.10497"
                           yFract="0.24940403"
                           z3="4.24417"
                           zFract="0.19100675"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.30728"
                           xFract="0.51034123"
                           y3="2.11684"
                           yFract="0.25081043"
                           z3="8.44823"
                           zFract="0.38020837"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.39578"
                           xFract="0.99476066"
                           y3="8.43084"
                           yFract="0.99891469"
                           z3="6.35968"
                           zFract="0.28621422"/>
                     <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="8.43026"
                           xFract="0.99884597"
                           y3="2.15259"
                           yFract="0.25504621"
                           z3="6.41084"
                           zFract="0.28851665"/>
                     <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="2.0984"
                           xFract="0.24862559"
                           y3="0.03562"
                           yFract="0.00422038"
                           z3="6.36468"
                           zFract="0.28643924"/>
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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="0.08948"
                           xFract="0.0106019"
                           y3="0.00292"
                           yFract="0.00034597"
                           z3="4.19018"
                           zFract="0.18857696"/>
                     <atom elementType="O"
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                           x3="0.00075"
                           xFract="0.00008886"
                           y3="0.00474"
                           yFract="0.00056161"
                           z3="8.55092"
                           zFract="0.38482988"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25061848"
                           y3="2.12081"
                           yFract="0.25128081"
                           z3="4.26739"
                           zFract="0.19205176"/>
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                           yFract="0.24820142"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.26489929"
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                           y3="0.0000"
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                           yFract="0.2500"
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                           xFract="0.74988863"
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                           yFract="0.2613436"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.26877962"
                           y3="4.15956"
                           yFract="0.49283886"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
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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="0.25119313"
                           y3="2.13785"
                           yFract="0.25329976"
                           z3="9.55182"
                           zFract="0.42987489"/>
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                           xFract="0.24539692"
                           y3="4.32077"
                           yFract="0.51193957"
                           z3="8.38975"
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                           x3="6.34975"
                           xFract="0.75234005"
                           y3="4.23778"
                           yFract="0.50210664"
                           z3="8.41944"
                           zFract="0.37891269"/>
                     <atom elementType="Ni"
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                           x3="2.10465"
                           xFract="0.24936611"
                           y3="2.12917"
                           yFract="0.25227133"
                           z3="6.26526"
                           zFract="0.2819649"/>
                     <atom elementType="Ni"
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                           xFract="0.50477607"
                           y3="6.32106"
                           yFract="0.74894076"
                           z3="8.40625"
                           zFract="0.37831908"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.4986718"
                           y3="4.21376"
                           yFract="0.49926066"
                           z3="6.34354"
                           zFract="0.28548785"/>
                     <atom elementType="Ni"
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                           x3="4.22267"
                           xFract="0.50031635"
                           y3="6.3379"
                           yFract="0.75093602"
                           z3="4.20364"
                           zFract="0.18918272"/>
                     <atom elementType="Ni"
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                           x3="2.11803"
                           xFract="0.25095142"
                           y3="6.30472"
                           yFract="0.74700474"
                           z3="6.35148"
                           zFract="0.28584518"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.15483"
                           xFract="0.25531161"
                           y3="8.33226"
                           yFract="0.9872346"
                           z3="8.33649"
                           zFract="0.37517957"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.32241"
                           xFract="0.98606754"
                           y3="2.13672"
                           yFract="0.25316588"
                           z3="8.42141"
                           zFract="0.37900135"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12173"
                           xFract="0.25138981"
                           y3="8.4220"
                           yFract="0.9978673"
                           z3="4.24136"
                           zFract="0.19088029"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.11321"
                           xFract="0.25038033"
                           y3="4.2337"
                           yFract="0.50162322"
                           z3="4.21146"
                           zFract="0.18953465"/>
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                           xFract="0.99670261"
                           y3="6.30389"
                           yFract="0.7469064"
                           z3="8.40522"
                           zFract="0.37827273"/>
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                           xFract="0.74687915"
                           y3="2.10811"
                           yFract="0.24977607"
                           z3="6.33179"
                           zFract="0.28495905"/>
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                           xFract="0.75038033"
                           y3="8.42507"
                           yFract="0.99823104"
                           z3="8.57789"
                           zFract="0.38604365"/>
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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="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50431754"
                           y3="8.40266"
                           yFract="0.99557583"
                           z3="6.35883"
                           zFract="0.28617597"/>
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                           xFract="0.75066232"
                           y3="0.01559"
                           yFract="0.00184716"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99690047"
                           y3="4.2356"
                           yFract="0.50184834"
                           z3="6.37958"
                           zFract="0.28710981"/>
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                           x3="6.29181"
                           xFract="0.74547512"
                           y3="6.37507"
                           yFract="0.75534005"
                           z3="6.36261"
                           zFract="0.28634608"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.33392"
                           xFract="0.75046445"
                           y3="4.24277"
                           yFract="0.50269787"
                           z3="4.2096"
                           zFract="0.18945095"/>
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                           x3="4.22772"
                           xFract="0.50091469"
                           y3="2.08368"
                           yFract="0.24688152"
                           z3="4.21706"
                           zFract="0.18978668"/>
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                           xFract="0.99779147"
                           y3="6.34238"
                           yFract="0.75146682"
                           z3="4.22147"
                           zFract="0.18998515"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99956754"
                           y3="2.10486"
                           yFract="0.249391"
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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="0.0000"
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                           z3="0.0000"
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                           xFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a40" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a81" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.1221"
                           xFract="0.25143365"
                           y3="2.14242"
                           yFract="0.25384123"
                           z3="9.57434"
                           zFract="0.43088839"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.07083"
                           xFract="0.245359"
                           y3="4.33174"
                           yFract="0.51323934"
                           z3="8.38732"
                           zFract="0.37746715"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34973"
                           xFract="0.75233768"
                           y3="4.24296"
                           yFract="0.50272038"
                           z3="8.42359"
                           zFract="0.37909946"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10456"
                           xFract="0.24935545"
                           y3="2.13051"
                           yFract="0.25243009"
                           z3="6.25553"
                           zFract="0.281527"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.26429"
                           xFract="0.50524763"
                           y3="6.32151"
                           yFract="0.74899408"
                           z3="8.40758"
                           zFract="0.37837894"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20794"
                           xFract="0.49857109"
                           y3="4.21241"
                           yFract="0.49910071"
                           z3="6.3434"
                           zFract="0.28548155"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2230"
                           xFract="0.50035545"
                           y3="6.33805"
                           yFract="0.75095379"
                           z3="4.20392"
                           zFract="0.18919532"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11797"
                           xFract="0.25094431"
                           y3="6.30467"
                           yFract="0.74699882"
                           z3="6.34842"
                           zFract="0.28570747"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.15497"
                           xFract="0.2553282"
                           y3="8.32144"
                           yFract="0.98595261"
                           z3="8.33371"
                           zFract="0.37505446"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.31291"
                           xFract="0.98494194"
                           y3="2.13588"
                           yFract="0.25306635"
                           z3="8.41799"
                           zFract="0.37884743"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12197"
                           xFract="0.25141825"
                           y3="8.41975"
                           yFract="0.99760071"
                           z3="4.24041"
                           zFract="0.19083753"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11316"
                           xFract="0.25037441"
                           y3="4.23596"
                           yFract="0.501891"
                           z3="4.21034"
                           zFract="0.18948425"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.40898"
                           xFract="0.99632464"
                           y3="6.30363"
                           yFract="0.74687559"
                           z3="8.40555"
                           zFract="0.37828758"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30372"
                           xFract="0.74688626"
                           y3="2.10879"
                           yFract="0.24985664"
                           z3="6.32735"
                           zFract="0.28475923"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33348"
                           xFract="0.75041232"
                           y3="8.42199"
                           yFract="0.99786611"
                           z3="8.5778"
                           zFract="0.3860396"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25712"
                           xFract="0.5043981"
                           y3="8.40107"
                           yFract="0.99538744"
                           z3="6.35938"
                           zFract="0.28620072"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33571"
                           xFract="0.75067654"
                           y3="0.01456"
                           yFract="0.00172512"
                           z3="4.16165"
                           zFract="0.18729298"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.41329"
                           xFract="0.99683531"
                           y3="4.23622"
                           yFract="0.5019218"
                           z3="6.37922"
                           zFract="0.28709361"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.29067"
                           xFract="0.74534005"
                           y3="6.37449"
                           yFract="0.75527133"
                           z3="6.36294"
                           zFract="0.28636094"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33366"
                           xFract="0.75043365"
                           y3="4.24349"
                           yFract="0.50278318"
                           z3="4.20971"
                           zFract="0.1894559"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22999"
                           xFract="0.50118365"
                           y3="2.08335"
                           yFract="0.24684242"
                           z3="4.21576"
                           zFract="0.18972817"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.42106"
                           xFract="0.99775592"
                           y3="6.34251"
                           yFract="0.75148223"
                           z3="4.22096"
                           zFract="0.1899622"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.43409"
                           xFract="0.99929976"
                           y3="2.10482"
                           yFract="0.24938626"
                           z3="4.23955"
                           zFract="0.19079883"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.36225"
                           xFract="0.51685427"
                           y3="2.11677"
                           yFract="0.25080213"
                           z3="8.42864"
                           zFract="0.37932673"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.39351"
                           xFract="0.99449171"
                           y3="8.42757"
                           yFract="0.99852725"
                           z3="6.35394"
                           zFract="0.2859559"/>
                     <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="8.43931"
                           xFract="0.99991825"
                           y3="2.15015"
                           yFract="0.25475711"
                           z3="6.41705"
                           zFract="0.28879613"/>
                     <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="2.09242"
                           xFract="0.24791706"
                           y3="0.04911"
                           yFract="0.00581872"
                           z3="6.37005"
                           zFract="0.28668092"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.09291"
                           xFract="0.01100829"
                           y3="0.0048"
                           yFract="0.00056872"
                           z3="4.19205"
                           zFract="0.18866112"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01488"
                           xFract="0.00176303"
                           y3="0.01315"
                           yFract="0.00155806"
                           z3="8.56214"
                           zFract="0.38533483"/>
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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="0.25074526"
                           y3="2.12036"
                           yFract="0.25122749"
                           z3="4.2676"
                           zFract="0.19206121"/>
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                           xFract="0.24583412"
                           y3="2.07198"
                           yFract="0.24549526"
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                           zFract="0.38720072"/>
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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="0.49719313"
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                           yFract="0.2645782"
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                           zFract="0.28646355"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00084597"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74968009"
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                           xFract="0.75068483"
                           y3="2.20956"
                           yFract="0.26179621"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.01558057"
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                           yFract="0.74638744"
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                           zFract="0.28625878"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.26942"
                           xFract="0.26888863"
                           y3="4.14796"
                           yFract="0.49146445"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.99767773"
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                           xFract="0.2500"
                           y3="6.3300"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.25181398"
                           y3="2.14926"
                           yFract="0.25465166"
                           z3="9.60019"
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                           xFract="0.24529384"
                           y3="4.33726"
                           yFract="0.51389336"
                           z3="8.38189"
                           zFract="0.37722277"/>
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                           x3="6.35026"
                           xFract="0.75240047"
                           y3="4.25472"
                           yFract="0.50411374"
                           z3="8.43073"
                           zFract="0.37942079"/>
                     <atom elementType="Ni"
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                           x3="2.10426"
                           xFract="0.24931991"
                           y3="2.13167"
                           yFract="0.25256754"
                           z3="6.25302"
                           zFract="0.28141404"/>
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                           xFract="0.50636611"
                           y3="6.32351"
                           yFract="0.74923104"
                           z3="8.40999"
                           zFract="0.3784874"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20465"
                           xFract="0.49818128"
                           y3="4.20721"
                           yFract="0.4984846"
                           z3="6.34565"
                           zFract="0.28558281"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22324"
                           xFract="0.50038389"
                           y3="6.33851"
                           yFract="0.75100829"
                           z3="4.20403"
                           zFract="0.18920027"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1174"
                           xFract="0.25087678"
                           y3="6.3056"
                           yFract="0.747109"
                           z3="6.33931"
                           zFract="0.28529748"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.15393"
                           xFract="0.25520498"
                           y3="8.31752"
                           yFract="0.98548815"
                           z3="8.33642"
                           zFract="0.37517642"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.31269"
                           xFract="0.98491588"
                           y3="2.13095"
                           yFract="0.25248223"
                           z3="8.41826"
                           zFract="0.37885959"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12239"
                           xFract="0.25146801"
                           y3="8.41473"
                           yFract="0.99700592"
                           z3="4.23934"
                           zFract="0.19078938"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11298"
                           xFract="0.25035308"
                           y3="4.24108"
                           yFract="0.50249763"
                           z3="4.2071"
                           zFract="0.18933843"/>
                     <atom elementType="Mg"
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                           x3="8.40101"
                           xFract="0.99538033"
                           y3="6.3050"
                           yFract="0.74703791"
                           z3="8.40747"
                           zFract="0.37837399"/>
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                           xFract="0.74694076"
                           y3="2.11009"
                           yFract="0.25001066"
                           z3="6.31682"
                           zFract="0.28428533"/>
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                           x3="6.33487"
                           xFract="0.75057701"
                           y3="8.4141"
                           yFract="0.99693128"
                           z3="8.57795"
                           zFract="0.38604635"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50447986"
                           y3="8.39855"
                           yFract="0.99508886"
                           z3="6.36193"
                           zFract="0.28631548"/>
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                           xFract="0.75069905"
                           y3="0.01284"
                           yFract="0.00152133"
                           z3="4.16193"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.4123"
                           xFract="0.99671801"
                           y3="4.23644"
                           yFract="0.50194787"
                           z3="6.37921"
                           zFract="0.28709316"/>
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                           x3="6.28849"
                           xFract="0.74508175"
                           y3="6.37343"
                           yFract="0.75514573"
                           z3="6.36432"
                           zFract="0.28642304"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.33337"
                           xFract="0.75039929"
                           y3="4.24481"
                           yFract="0.50293957"
                           z3="4.20949"
                           zFract="0.18944599"/>
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                           xFract="0.50180569"
                           y3="2.08272"
                           yFract="0.24676777"
                           z3="4.21377"
                           zFract="0.18963861"/>
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                           xFract="0.99768957"
                           y3="6.34265"
                           yFract="0.75149882"
                           z3="4.21994"
                           zFract="0.18991629"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99867062"
                           y3="2.10479"
                           yFract="0.2493827"
                           z3="4.23702"
                           zFract="0.19068497"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.0000"
                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5175391"
                           y3="2.1121"
                           yFract="0.25024882"
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                           zFract="0.37903375"/>
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                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a29 a81" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.13555"
                           xFract="0.25302725"
                           y3="2.16959"
                           yFract="0.25706043"
                           z3="9.6812"
                           zFract="0.43569757"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.06802"
                           xFract="0.24502607"
                           y3="4.3452"
                           yFract="0.51483412"
                           z3="8.36841"
                           zFract="0.37661611"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35271"
                           xFract="0.75269076"
                           y3="4.27565"
                           yFract="0.5065936"
                           z3="8.44819"
                           zFract="0.38020657"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10264"
                           xFract="0.24912796"
                           y3="2.13343"
                           yFract="0.25277607"
                           z3="6.24496"
                           zFract="0.28105131"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.29575"
                           xFract="0.50897512"
                           y3="6.32921"
                           yFract="0.7499064"
                           z3="8.41571"
                           zFract="0.37874482"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20022"
                           xFract="0.4976564"
                           y3="4.19763"
                           yFract="0.49734953"
                           z3="6.35022"
                           zFract="0.28578848"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22517"
                           xFract="0.50061256"
                           y3="6.33985"
                           yFract="0.75116706"
                           z3="4.20434"
                           zFract="0.18921422"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11659"
                           xFract="0.25078081"
                           y3="6.30872"
                           yFract="0.74747867"
                           z3="6.32265"
                           zFract="0.2845477"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.15019"
                           xFract="0.25476185"
                           y3="8.31421"
                           yFract="0.98509597"
                           z3="8.34458"
                           zFract="0.37554365"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.32154"
                           xFract="0.98596445"
                           y3="2.11769"
                           yFract="0.25091114"
                           z3="8.42107"
                           zFract="0.37898605"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12331"
                           xFract="0.25157701"
                           y3="8.40538"
                           yFract="0.9958981"
                           z3="4.23507"
                           zFract="0.19059721"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11275"
                           xFract="0.25032583"
                           y3="4.25059"
                           yFract="0.50362441"
                           z3="4.19764"
                           zFract="0.18891269"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38328"
                           xFract="0.99327962"
                           y3="6.3093"
                           yFract="0.74754739"
                           z3="8.41371"
                           zFract="0.37865482"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.30699"
                           xFract="0.7472737"
                           y3="2.11429"
                           yFract="0.25050829"
                           z3="6.29372"
                           zFract="0.28324572"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33802"
                           xFract="0.75095024"
                           y3="8.39458"
                           yFract="0.99461848"
                           z3="8.57859"
                           zFract="0.38607516"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25933"
                           xFract="0.50465995"
                           y3="8.39172"
                           yFract="0.99427962"
                           z3="6.36922"
                           zFract="0.28664356"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33657"
                           xFract="0.75077844"
                           y3="0.00741"
                           yFract="0.00087796"
                           z3="4.16383"
                           zFract="0.18739109"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.40887"
                           xFract="0.99631161"
                           y3="4.23683"
                           yFract="0.50199408"
                           z3="6.38017"
                           zFract="0.28713636"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.28209"
                           xFract="0.74432346"
                           y3="6.37009"
                           yFract="0.75475"
                           z3="6.36735"
                           zFract="0.28655941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33228"
                           xFract="0.75027014"
                           y3="4.24949"
                           yFract="0.50349408"
                           z3="4.2090"
                           zFract="0.18942394"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2455"
                           xFract="0.50302133"
                           y3="2.08059"
                           yFract="0.2465154"
                           z3="4.20766"
                           zFract="0.18936364"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41755"
                           xFract="0.99734005"
                           y3="6.34366"
                           yFract="0.75161848"
                           z3="4.21754"
                           zFract="0.18980828"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.41835"
                           xFract="0.99743483"
                           y3="2.10401"
                           yFract="0.24929028"
                           z3="4.22993"
                           zFract="0.19036589"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.38045"
                           xFract="0.51901066"
                           y3="2.0986"
                           yFract="0.24864929"
                           z3="8.40758"
                           zFract="0.37837894"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.39669"
                           xFract="0.99486848"
                           y3="8.42642"
                           yFract="0.998391"
                           z3="6.3589"
                           zFract="0.28617912"/>
                     <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="0.00557"
                           xFract="0.00065995"
                           y3="2.15484"
                           yFract="0.2553128"
                           z3="6.39125"
                           zFract="0.28763501"/>
                     <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="2.08188"
                           xFract="0.24666825"
                           y3="0.06989"
                           yFract="0.00828081"
                           z3="6.34233"
                           zFract="0.28543339"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.10169"
                           xFract="0.01204858"
                           y3="0.00964"
                           yFract="0.00114218"
                           z3="4.19328"
                           zFract="0.18871647"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00227"
                           xFract="0.00026896"
                           y3="-0.00953"
                           yFract="-0.00112915"
                           z3="8.57241"
                           zFract="0.38579703"/>
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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="0.25111611"
                           y3="2.12014"
                           yFract="0.25120142"
                           z3="4.23118"
                           zFract="0.19042214"/>
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                           xFract="0.24215521"
                           y3="2.04894"
                           yFract="0.2427654"
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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="0.49656517"
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                           yFract="0.26373697"
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                           zFract="0.28575158"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.75378791"
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                           xFract="0.0000"
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                           xFract="0.01609005"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.26873934"
                           y3="4.13206"
                           yFract="0.48958057"
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                           xFract="0.0000"
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                           xFract="0.00551066"
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                           xFract="0.2500"
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                           xFract="0.25358057"
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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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                           xFract="0.25355569"
                           y3="2.17738"
                           yFract="0.25798341"
                           z3="9.71543"
                           zFract="0.43723807"/>
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                           xFract="0.24486611"
                           y3="4.34161"
                           yFract="0.51440877"
                           z3="8.36535"
                           zFract="0.3764784"/>
                     <atom elementType="Ni"
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                           x3="6.35433"
                           xFract="0.7528827"
                           y3="4.27262"
                           yFract="0.5062346"
                           z3="8.4519"
                           zFract="0.38037354"/>
                     <atom elementType="Ni"
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                           x3="2.10143"
                           xFract="0.2489846"
                           y3="2.13275"
                           yFract="0.2526955"
                           z3="6.24141"
                           zFract="0.28089154"/>
                     <atom elementType="Ni"
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                           x3="4.29945"
                           xFract="0.50941351"
                           y3="6.33117"
                           yFract="0.75013863"
                           z3="8.41676"
                           zFract="0.37879208"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20272"
                           xFract="0.49795261"
                           y3="4.19859"
                           yFract="0.49746327"
                           z3="6.35029"
                           zFract="0.28579163"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22684"
                           xFract="0.50081043"
                           y3="6.34035"
                           yFract="0.7512263"
                           z3="4.20445"
                           zFract="0.18921917"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1170"
                           xFract="0.25082938"
                           y3="6.31019"
                           yFract="0.74765284"
                           z3="6.3245"
                           zFract="0.28463096"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14825"
                           xFract="0.25453199"
                           y3="8.31951"
                           yFract="0.98572393"
                           z3="8.34777"
                           zFract="0.37568722"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.33238"
                           xFract="0.98724882"
                           y3="2.11373"
                           yFract="0.25044194"
                           z3="8.42371"
                           zFract="0.37910486"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12341"
                           xFract="0.25158886"
                           y3="8.40621"
                           yFract="0.99599645"
                           z3="4.23258"
                           zFract="0.19048515"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11291"
                           xFract="0.25034479"
                           y3="4.24974"
                           yFract="0.5035237"
                           z3="4.19418"
                           zFract="0.18875698"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38119"
                           xFract="0.99303199"
                           y3="6.31114"
                           yFract="0.7477654"
                           z3="8.41649"
                           zFract="0.37877993"/>
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                           x3="6.30919"
                           xFract="0.74753436"
                           y3="2.11616"
                           yFract="0.25072986"
                           z3="6.29134"
                           zFract="0.28313861"/>
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                           xFract="0.75100118"
                           y3="8.39021"
                           yFract="0.99410071"
                           z3="8.57897"
                           zFract="0.38609226"/>
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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="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50468009"
                           y3="8.38964"
                           yFract="0.99403318"
                           z3="6.37176"
                           zFract="0.28675788"/>
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                           xFract="0.75082109"
                           y3="0.00509"
                           yFract="0.00060308"
                           z3="4.16539"
                           zFract="0.1874613"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.40718"
                           xFract="0.99611137"
                           y3="4.2368"
                           yFract="0.50199052"
                           z3="6.38132"
                           zFract="0.28718812"/>
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                           id="a29"
                           x3="6.27971"
                           xFract="0.74404147"
                           y3="6.36867"
                           yFract="0.75458175"
                           z3="6.36766"
                           zFract="0.28657336"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.33169"
                           xFract="0.75020024"
                           y3="4.25186"
                           yFract="0.50377488"
                           z3="4.20895"
                           zFract="0.18942169"/>
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                           x3="4.24521"
                           xFract="0.50298697"
                           y3="2.07955"
                           yFract="0.24639218"
                           z3="4.20516"
                           zFract="0.18925113"/>
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                           xFract="0.99708649"
                           y3="6.34452"
                           yFract="0.75172038"
                           z3="4.21711"
                           zFract="0.18978893"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.9974609"
                           y3="2.10315"
                           yFract="0.24918839"
                           z3="4.22754"
                           zFract="0.19025833"/>
                     <atom elementType="Zn"
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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="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51913033"
                           y3="2.09374"
                           yFract="0.24807346"
                           z3="8.40579"
                           zFract="0.37829838"/>
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                           x3="8.39786"
                           xFract="0.99500711"
                           y3="8.4269"
                           yFract="0.99844787"
                           z3="6.36041"
                           zFract="0.28624707"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00729"
                           xFract="0.00086374"
                           y3="2.15687"
                           yFract="0.25555332"
                           z3="6.38755"
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                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a29 a81" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a53" 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="2.14627"
                           xFract="0.25429739"
                           y3="2.18907"
                           yFract="0.25936848"
                           z3="9.75397"
                           zFract="0.43897255"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.06356"
                           xFract="0.24449763"
                           y3="4.33037"
                           yFract="0.51307701"
                           z3="8.36194"
                           zFract="0.37632493"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35793"
                           xFract="0.75330924"
                           y3="4.25866"
                           yFract="0.50458057"
                           z3="8.45667"
                           zFract="0.38058821"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09964"
                           xFract="0.24877251"
                           y3="2.13126"
                           yFract="0.25251896"
                           z3="6.2321"
                           zFract="0.28047255"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.30182"
                           xFract="0.50969431"
                           y3="6.33429"
                           yFract="0.75050829"
                           z3="8.41816"
                           zFract="0.37885509"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20765"
                           xFract="0.49853673"
                           y3="4.20197"
                           yFract="0.49786374"
                           z3="6.34891"
                           zFract="0.28572952"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23006"
                           xFract="0.50119194"
                           y3="6.34129"
                           yFract="0.75133768"
                           z3="4.20443"
                           zFract="0.18921827"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11772"
                           xFract="0.25091469"
                           y3="6.3130"
                           yFract="0.74798578"
                           z3="6.33418"
                           zFract="0.28506661"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14427"
                           xFract="0.25406043"
                           y3="8.33494"
                           yFract="0.98755213"
                           z3="8.35531"
                           zFract="0.37602655"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.35695"
                           xFract="0.99015995"
                           y3="2.10728"
                           yFract="0.24967773"
                           z3="8.43046"
                           zFract="0.37940864"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12356"
                           xFract="0.25160664"
                           y3="8.41111"
                           yFract="0.99657701"
                           z3="4.22678"
                           zFract="0.19022412"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11327"
                           xFract="0.25038744"
                           y3="4.24476"
                           yFract="0.50293365"
                           z3="4.18792"
                           zFract="0.18847525"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38147"
                           xFract="0.99306517"
                           y3="6.31439"
                           yFract="0.74815047"
                           z3="8.4221"
                           zFract="0.3790324"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31452"
                           xFract="0.74816588"
                           y3="2.11992"
                           yFract="0.25117536"
                           z3="6.29265"
                           zFract="0.28319757"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33797"
                           xFract="0.75094431"
                           y3="8.3843"
                           yFract="0.99340047"
                           z3="8.58008"
                           zFract="0.38614221"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25962"
                           xFract="0.50469431"
                           y3="8.38587"
                           yFract="0.99358649"
                           z3="6.37645"
                           zFract="0.28696895"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33757"
                           xFract="0.75089692"
                           y3="0.00095"
                           yFract="0.00011256"
                           z3="4.16976"
                           zFract="0.18765797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.40335"
                           xFract="0.99565758"
                           y3="4.23747"
                           yFract="0.50206991"
                           z3="6.38419"
                           zFract="0.28731728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27524"
                           xFract="0.74351185"
                           y3="6.36572"
                           yFract="0.75423223"
                           z3="6.36849"
                           zFract="0.28661071"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33049"
                           xFract="0.75005806"
                           y3="4.25647"
                           yFract="0.50432109"
                           z3="4.2087"
                           zFract="0.18941044"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24141"
                           xFract="0.50253673"
                           y3="2.07719"
                           yFract="0.24611256"
                           z3="4.20019"
                           zFract="0.18902745"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41113"
                           xFract="0.99657938"
                           y3="6.34641"
                           yFract="0.75194431"
                           z3="4.21726"
                           zFract="0.18979568"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.42239"
                           xFract="0.99791351"
                           y3="2.10118"
                           yFract="0.24895498"
                           z3="4.22251"
                           zFract="0.19003195"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.38077"
                           xFract="0.51904858"
                           y3="2.08432"
                           yFract="0.24695735"
                           z3="8.40497"
                           zFract="0.37826148"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.39976"
                           xFract="0.99523223"
                           y3="8.42765"
                           yFract="0.99853673"
                           z3="6.36295"
                           zFract="0.28636139"/>
                     <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="0.01109"
                           xFract="0.00131398"
                           y3="2.16135"
                           yFract="0.25608412"
                           z3="6.38477"
                           zFract="0.28734338"/>
                     <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="2.07641"
                           xFract="0.24602014"
                           y3="0.07671"
                           yFract="0.00908886"
                           z3="6.34934"
                           zFract="0.28574887"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.1003"
                           xFract="0.01188389"
                           y3="0.00667"
                           yFract="0.00079028"
                           z3="4.18911"
                           zFract="0.1885288"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01848"
                           xFract="-0.00218957"
                           y3="-0.03439"
                           yFract="-0.00407464"
                           z3="8.56987"
                           zFract="0.38568272"/>
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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="0.25136137"
                           y3="2.12537"
                           yFract="0.25182109"
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                           xFract="0.23934834"
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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="0.49647393"
                           y3="2.21437"
                           yFract="0.26236611"
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                           zFract="0.28524797"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25440995"
                           y3="2.19085"
                           yFract="0.25957938"
                           z3="9.75985"
                           zFract="0.43923717"/>
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                           x3="2.06308"
                           xFract="0.24444076"
                           y3="4.32865"
                           yFract="0.51287322"
                           z3="8.36142"
                           zFract="0.37630153"/>
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                           x3="6.35847"
                           xFract="0.75337322"
                           y3="4.25653"
                           yFract="0.5043282"
                           z3="8.45739"
                           zFract="0.38062061"/>
                     <atom elementType="Ni"
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                           x3="2.09937"
                           xFract="0.24874052"
                           y3="2.13103"
                           yFract="0.25249171"
                           z3="6.23068"
                           zFract="0.28040864"/>
                     <atom elementType="Ni"
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                           x3="4.30218"
                           xFract="0.50973697"
                           y3="6.33476"
                           yFract="0.75056398"
                           z3="8.41837"
                           zFract="0.37886454"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2084"
                           xFract="0.49862559"
                           y3="4.20249"
                           yFract="0.49792536"
                           z3="6.3487"
                           zFract="0.28572007"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23055"
                           xFract="0.50125"
                           y3="6.34143"
                           yFract="0.75135427"
                           z3="4.20442"
                           zFract="0.18921782"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11783"
                           xFract="0.25092773"
                           y3="6.31343"
                           yFract="0.74803673"
                           z3="6.33565"
                           zFract="0.28513276"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14367"
                           xFract="0.25398934"
                           y3="8.3373"
                           yFract="0.98783175"
                           z3="8.35646"
                           zFract="0.37607831"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.3607"
                           xFract="0.99060427"
                           y3="2.10629"
                           yFract="0.24956043"
                           z3="8.43149"
                           zFract="0.379455"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12359"
                           xFract="0.25161019"
                           y3="8.41186"
                           yFract="0.99666588"
                           z3="4.2259"
                           zFract="0.19018452"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11333"
                           xFract="0.25039455"
                           y3="4.2440"
                           yFract="0.5028436"
                           z3="4.18696"
                           zFract="0.18843204"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38151"
                           xFract="0.99306991"
                           y3="6.31489"
                           yFract="0.74820972"
                           z3="8.42295"
                           zFract="0.37907066"/>
                     <atom elementType="Mg"
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                           x3="6.31533"
                           xFract="0.74826185"
                           y3="2.12049"
                           yFract="0.25124289"
                           z3="6.29285"
                           zFract="0.28320657"/>
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                           x3="6.33789"
                           xFract="0.75093483"
                           y3="8.3834"
                           yFract="0.99329384"
                           z3="8.58024"
                           zFract="0.38614941"/>
                     <atom elementType="Cu"
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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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.25964"
                           xFract="0.50469668"
                           y3="8.3853"
                           yFract="0.99351896"
                           z3="6.37716"
                           zFract="0.2870009"/>
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                           x3="6.33767"
                           xFract="0.75090877"
                           y3="0.00032"
                           yFract="0.00003791"
                           z3="4.17043"
                           zFract="0.18768812"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.40276"
                           xFract="0.99558768"
                           y3="4.23757"
                           yFract="0.50208175"
                           z3="6.38463"
                           zFract="0.28733708"/>
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                           id="a29"
                           x3="6.27456"
                           xFract="0.74343128"
                           y3="6.36527"
                           yFract="0.75417891"
                           z3="6.36862"
                           zFract="0.28661656"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.33031"
                           xFract="0.75003673"
                           y3="4.25718"
                           yFract="0.50440521"
                           z3="4.20866"
                           zFract="0.18940864"/>
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                           id="a33"
                           x3="4.24083"
                           xFract="0.50246801"
                           y3="2.07683"
                           yFract="0.24606991"
                           z3="4.19943"
                           zFract="0.18899325"/>
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                           xFract="0.99650237"
                           y3="6.3467"
                           yFract="0.75197867"
                           z3="4.21728"
                           zFract="0.18979658"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="8.42297"
                           xFract="0.99798223"
                           y3="2.10089"
                           yFract="0.24892062"
                           z3="4.22174"
                           zFract="0.1899973"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           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"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51903673"
                           y3="2.08288"
                           yFract="0.24678673"
                           z3="8.40484"
                           zFract="0.37825563"/>
                     <atom elementType="Zn"
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                           xFract="0.99526659"
                           y3="8.42776"
                           yFract="0.99854976"
                           z3="6.36334"
                           zFract="0.28637894"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0013827"
                           y3="2.16203"
                           yFract="0.25616469"
                           z3="6.38435"
                           zFract="0.28732448"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.24595735"
                           y3="0.07732"
                           yFract="0.00916114"
                           z3="6.35042"
                           zFract="0.28579748"/>
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                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a53" 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="2.15333"
                           xFract="0.25513389"
                           y3="2.19987"
                           yFract="0.2606481"
                           z3="9.79886"
                           zFract="0.4409928"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.06144"
                           xFract="0.24424645"
                           y3="4.3217"
                           yFract="0.51204976"
                           z3="8.36367"
                           zFract="0.37640279"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35987"
                           xFract="0.7535391"
                           y3="4.24931"
                           yFract="0.50347275"
                           z3="8.45737"
                           zFract="0.38061971"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10074"
                           xFract="0.24890284"
                           y3="2.13184"
                           yFract="0.25258768"
                           z3="6.22395"
                           zFract="0.28010576"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.29812"
                           xFract="0.50925592"
                           y3="6.33443"
                           yFract="0.75052488"
                           z3="8.4190"
                           zFract="0.37889289"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20526"
                           xFract="0.49825355"
                           y3="4.20124"
                           yFract="0.49777725"
                           z3="6.34716"
                           zFract="0.28565077"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23028"
                           xFract="0.50121801"
                           y3="6.34161"
                           yFract="0.75137559"
                           z3="4.20407"
                           zFract="0.18920207"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11692"
                           xFract="0.25081991"
                           y3="6.31412"
                           yFract="0.74811848"
                           z3="6.34162"
                           zFract="0.28540144"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14245"
                           xFract="0.25384479"
                           y3="8.34753"
                           yFract="0.98904384"
                           z3="8.36394"
                           zFract="0.37641494"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.36953"
                           xFract="0.99165047"
                           y3="2.10559"
                           yFract="0.24947749"
                           z3="8.43691"
                           zFract="0.37969892"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12384"
                           xFract="0.25163981"
                           y3="8.41487"
                           yFract="0.99702251"
                           z3="4.22296"
                           zFract="0.19005221"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11315"
                           xFract="0.25037322"
                           y3="4.24121"
                           yFract="0.50251303"
                           z3="4.18552"
                           zFract="0.18836724"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38492"
                           xFract="0.99347393"
                           y3="6.31505"
                           yFract="0.74822867"
                           z3="8.42512"
                           zFract="0.37916832"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31848"
                           xFract="0.74863507"
                           y3="2.12183"
                           yFract="0.25140166"
                           z3="6.29793"
                           zFract="0.28343519"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33551"
                           xFract="0.75065284"
                           y3="8.38277"
                           yFract="0.99321919"
                           z3="8.58139"
                           zFract="0.38620117"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25985"
                           xFract="0.50472156"
                           y3="8.38374"
                           yFract="0.99333412"
                           z3="6.37857"
                           zFract="0.28706436"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33755"
                           xFract="0.75089455"
                           y3="0.00013"
                           yFract="0.0000154"
                           z3="4.1739"
                           zFract="0.18784428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.40062"
                           xFract="0.99533412"
                           y3="4.23985"
                           yFract="0.5023519"
                           z3="6.3862"
                           zFract="0.28740774"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27311"
                           xFract="0.74325948"
                           y3="6.36395"
                           yFract="0.75402251"
                           z3="6.37103"
                           zFract="0.28672502"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32995"
                           xFract="0.74999408"
                           y3="4.25807"
                           yFract="0.50451066"
                           z3="4.20795"
                           zFract="0.18937669"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23826"
                           xFract="0.50216351"
                           y3="2.07549"
                           yFract="0.24591114"
                           z3="4.19768"
                           zFract="0.18891449"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41018"
                           xFract="0.99646682"
                           y3="6.3473"
                           yFract="0.75204976"
                           z3="4.21898"
                           zFract="0.18987309"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.42616"
                           xFract="0.99836019"
                           y3="2.10033"
                           yFract="0.24885427"
                           z3="4.21869"
                           zFract="0.18986004"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.37847"
                           xFract="0.51877607"
                           y3="2.07909"
                           yFract="0.24633768"
                           z3="8.40628"
                           zFract="0.37832043"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.39947"
                           xFract="0.99519787"
                           y3="8.4266"
                           yFract="0.99841232"
                           z3="6.3636"
                           zFract="0.28639064"/>
                     <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="0.01461"
                           xFract="0.00173104"
                           y3="2.16432"
                           yFract="0.25643602"
                           z3="6.38952"
                           zFract="0.28755716"/>
                     <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="2.07428"
                           xFract="0.24576777"
                           y3="0.07923"
                           yFract="0.00938744"
                           z3="6.36101"
                           zFract="0.28627408"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.09876"
                           xFract="0.01170142"
                           y3="0.00515"
                           yFract="0.00061019"
                           z3="4.18656"
                           zFract="0.18841404"/>
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                           id="a48"
                           x3="-0.02838"
                           xFract="-0.00336256"
                           y3="-0.04227"
                           yFract="-0.00500829"
                           z3="8.56579"
                           zFract="0.3854991"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.251359"
                           y3="2.12766"
                           yFract="0.25209242"
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                           yFract="0.26176422"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.16055"
                           xFract="0.25598934"
                           y3="2.21052"
                           yFract="0.26190995"
                           z3="9.84495"
                           zFract="0.44306706"/>
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                           x3="2.0595"
                           xFract="0.24401659"
                           y3="4.3135"
                           yFract="0.5110782"
                           z3="8.36633"
                           zFract="0.3765225"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36152"
                           xFract="0.7537346"
                           y3="4.24077"
                           yFract="0.5024609"
                           z3="8.45734"
                           zFract="0.38061836"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10236"
                           xFract="0.24909479"
                           y3="2.13278"
                           yFract="0.25269905"
                           z3="6.2160"
                           zFract="0.27974797"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.29332"
                           xFract="0.5086872"
                           y3="6.33404"
                           yFract="0.75047867"
                           z3="8.41974"
                           zFract="0.37892619"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20155"
                           xFract="0.49781398"
                           y3="4.19977"
                           yFract="0.49760308"
                           z3="6.34535"
                           zFract="0.28556931"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22996"
                           xFract="0.50118009"
                           y3="6.34182"
                           yFract="0.75140047"
                           z3="4.20366"
                           zFract="0.18918362"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11585"
                           xFract="0.25069313"
                           y3="6.31493"
                           yFract="0.74821445"
                           z3="6.34868"
                           zFract="0.28571917"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14101"
                           xFract="0.25367417"
                           y3="8.35962"
                           yFract="0.9904763"
                           z3="8.37278"
                           zFract="0.37681278"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.37995"
                           xFract="0.99288507"
                           y3="2.10475"
                           yFract="0.24937796"
                           z3="8.44331"
                           zFract="0.37998695"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12413"
                           xFract="0.25167417"
                           y3="8.41843"
                           yFract="0.99744431"
                           z3="4.21949"
                           zFract="0.18989604"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11295"
                           xFract="0.25034953"
                           y3="4.23791"
                           yFract="0.50212204"
                           z3="4.18381"
                           zFract="0.18829028"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38896"
                           xFract="0.99395261"
                           y3="6.31524"
                           yFract="0.74825118"
                           z3="8.42769"
                           zFract="0.37928398"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32219"
                           xFract="0.74907464"
                           y3="2.12341"
                           yFract="0.25158886"
                           z3="6.30394"
                           zFract="0.28370567"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3327"
                           xFract="0.75031991"
                           y3="8.38203"
                           yFract="0.99313152"
                           z3="8.58273"
                           zFract="0.38626148"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.26009"
                           xFract="0.50475"
                           y3="8.38191"
                           yFract="0.9931173"
                           z3="6.38022"
                           zFract="0.28713861"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33741"
                           xFract="0.75087796"
                           y3="-0.0001"
                           yFract="-0.00001185"
                           z3="4.17801"
                           zFract="0.18802925"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.39808"
                           xFract="0.99503318"
                           y3="4.24254"
                           yFract="0.50267062"
                           z3="6.38806"
                           zFract="0.28749145"/>
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                           id="a29"
                           x3="6.27141"
                           xFract="0.74305806"
                           y3="6.3624"
                           yFract="0.75383886"
                           z3="6.37389"
                           zFract="0.28685374"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.32953"
                           xFract="0.74994431"
                           y3="4.25913"
                           yFract="0.50463626"
                           z3="4.20711"
                           zFract="0.18933888"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23521"
                           xFract="0.50180213"
                           y3="2.0739"
                           yFract="0.24572275"
                           z3="4.19561"
                           zFract="0.18882133"/>
                     <atom elementType="Zn"
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                           x3="8.40983"
                           xFract="0.99642536"
                           y3="6.34801"
                           yFract="0.75213389"
                           z3="4.22098"
                           zFract="0.1899631"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="8.42992"
                           xFract="0.99880569"
                           y3="2.09967"
                           yFract="0.24877607"
                           z3="4.21508"
                           zFract="0.18969757"/>
                     <atom elementType="Zn"
                           id="a37"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           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"/>
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                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51846682"
                           y3="2.07462"
                           yFract="0.24580806"
                           z3="8.40797"
                           zFract="0.37839649"/>
                     <atom elementType="Zn"
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                           x3="8.39879"
                           xFract="0.9951173"
                           y3="8.42523"
                           yFract="0.99825"
                           z3="6.36392"
                           zFract="0.28640504"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00214218"
                           y3="2.16702"
                           yFract="0.25675592"
                           z3="6.39564"
                           zFract="0.28783258"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24554502"
                           y3="0.08149"
                           yFract="0.00965521"
                           z3="6.37352"
                           zFract="0.28683708"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.01151896"
                           y3="0.00379"
                           yFract="0.00044905"
                           z3="4.18412"
                           zFract="0.18830423"/>
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                           xFract="-0.00443957"
                           y3="-0.0486"
                           yFract="-0.00575829"
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                           zFract="0.38530243"/>
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                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a53" 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="2.15858"
                           xFract="0.25575592"
                           y3="2.20778"
                           yFract="0.26158531"
                           z3="9.83443"
                           zFract="0.44259361"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.05984"
                           xFract="0.24405687"
                           y3="4.31513"
                           yFract="0.51127133"
                           z3="8.36825"
                           zFract="0.37660891"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36079"
                           xFract="0.7536481"
                           y3="4.24514"
                           yFract="0.50297867"
                           z3="8.45623"
                           zFract="0.38056841"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10304"
                           xFract="0.24917536"
                           y3="2.13329"
                           yFract="0.25275948"
                           z3="6.21807"
                           zFract="0.27984113"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.29196"
                           xFract="0.50852607"
                           y3="6.33249"
                           yFract="0.75029502"
                           z3="8.4197"
                           zFract="0.37892439"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2006"
                           xFract="0.49770142"
                           y3="4.19852"
                           yFract="0.49745498"
                           z3="6.34556"
                           zFract="0.28557876"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22881"
                           xFract="0.50104384"
                           y3="6.34147"
                           yFract="0.751359"
                           z3="4.20369"
                           zFract="0.18918497"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11553"
                           xFract="0.25065521"
                           y3="6.31461"
                           yFract="0.74817654"
                           z3="6.34617"
                           zFract="0.28560621"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14185"
                           xFract="0.2537737"
                           y3="8.35768"
                           yFract="0.99024645"
                           z3="8.37403"
                           zFract="0.37686904"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.37454"
                           xFract="0.99224408"
                           y3="2.10645"
                           yFract="0.24957938"
                           z3="8.44359"
                           zFract="0.37999955"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12416"
                           xFract="0.25167773"
                           y3="8.41694"
                           yFract="0.99726777"
                           z3="4.22106"
                           zFract="0.1899667"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11264"
                           xFract="0.2503128"
                           y3="4.23971"
                           yFract="0.50233531"
                           z3="4.18536"
                           zFract="0.18836004"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.3891"
                           xFract="0.99396919"
                           y3="6.31415"
                           yFract="0.74812204"
                           z3="8.42669"
                           zFract="0.37923897"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3218"
                           xFract="0.74902844"
                           y3="2.12285"
                           yFract="0.25152251"
                           z3="6.30418"
                           zFract="0.28371647"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33212"
                           xFract="0.75025118"
                           y3="8.38304"
                           yFract="0.99325118"
                           z3="8.58295"
                           zFract="0.38627138"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.26007"
                           xFract="0.50474763"
                           y3="8.38224"
                           yFract="0.9931564"
                           z3="6.37923"
                           zFract="0.28709406"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33704"
                           xFract="0.75083412"
                           y3="0.0012"
                           yFract="0.00014218"
                           z3="4.17762"
                           zFract="0.1880117"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.39856"
                           xFract="0.99509005"
                           y3="4.24287"
                           yFract="0.50270972"
                           z3="6.38767"
                           zFract="0.2874739"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27215"
                           xFract="0.74314573"
                           y3="6.36281"
                           yFract="0.75388744"
                           z3="6.37517"
                           zFract="0.28691134"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3298"
                           xFract="0.7499763"
                           y3="4.25796"
                           yFract="0.50449763"
                           z3="4.20703"
                           zFract="0.18933528"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23672"
                           xFract="0.50198104"
                           y3="2.07415"
                           yFract="0.24575237"
                           z3="4.1967"
                           zFract="0.18887039"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41119"
                           xFract="0.99658649"
                           y3="6.34748"
                           yFract="0.75207109"
                           z3="4.22145"
                           zFract="0.18998425"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.42885"
                           xFract="0.99867891"
                           y3="2.10031"
                           yFract="0.2488519"
                           z3="4.21607"
                           zFract="0.18974212"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.37634"
                           xFract="0.5185237"
                           y3="2.07632"
                           yFract="0.24600948"
                           z3="8.4086"
                           zFract="0.37842484"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.39822"
                           xFract="0.99504976"
                           y3="8.4247"
                           yFract="0.9981872"
                           z3="6.36348"
                           zFract="0.28638524"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.01817"
                           xFract="0.00215284"
                           y3="2.16661"
                           yFract="0.25670735"
                           z3="6.39754"
                           zFract="0.28791809"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           x3="2.07278"
                           xFract="0.24559005"
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                           yFract="0.00965758"
                           z3="6.37395"
                           zFract="0.28685644"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.011609"
                           y3="0.00462"
                           yFract="0.00054739"
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                           zFract="0.18833528"/>
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                           xFract="-0.0042263"
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                           z3="4.17785"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.16258"
                           xFract="0.25622986"
                           y3="2.21403"
                           yFract="0.26232583"
                           z3="9.86404"
                           zFract="0.44392619"/>
                     <atom elementType="Ni"
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                           x3="2.05839"
                           xFract="0.24388507"
                           y3="4.3094"
                           yFract="0.51059242"
                           z3="8.3748"
                           zFract="0.37690369"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36118"
                           xFract="0.75369431"
                           y3="4.24429"
                           yFract="0.50287796"
                           z3="8.45407"
                           zFract="0.3804712"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10609"
                           xFract="0.24953673"
                           y3="2.13529"
                           yFract="0.25299645"
                           z3="6.21346"
                           zFract="0.27963366"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.28417"
                           xFract="0.50760308"
                           y3="6.32909"
                           yFract="0.74989218"
                           z3="8.42041"
                           zFract="0.37895635"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19475"
                           xFract="0.49700829"
                           y3="4.19452"
                           yFract="0.49698104"
                           z3="6.34401"
                           zFract="0.285509"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22627"
                           xFract="0.50074289"
                           y3="6.34104"
                           yFract="0.75130806"
                           z3="4.2033"
                           zFract="0.18916742"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11376"
                           xFract="0.2504455"
                           y3="6.31486"
                           yFract="0.74820616"
                           z3="6.34899"
                           zFract="0.28573312"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14189"
                           xFract="0.25377844"
                           y3="8.36701"
                           yFract="0.9913519"
                           z3="8.38597"
                           zFract="0.37740639"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.37544"
                           xFract="0.99235071"
                           y3="2.1088"
                           yFract="0.24985782"
                           z3="8.45102"
                           zFract="0.38033393"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12452"
                           xFract="0.25172038"
                           y3="8.41793"
                           yFract="0.99738507"
                           z3="4.22032"
                           zFract="0.18993339"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11184"
                           xFract="0.25021801"
                           y3="4.23959"
                           yFract="0.50232109"
                           z3="4.1865"
                           zFract="0.18841134"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.39374"
                           xFract="0.99451896"
                           y3="6.31226"
                           yFract="0.7478981"
                           z3="8.42756"
                           zFract="0.37927813"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32507"
                           xFract="0.74941588"
                           y3="2.12348"
                           yFract="0.25159716"
                           z3="6.31113"
                           zFract="0.28402925"/>
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                           id="a22"
                           x3="6.32797"
                           xFract="0.74975948"
                           y3="8.38418"
                           yFract="0.99338626"
                           z3="8.58483"
                           zFract="0.38635599"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2603"
                           xFract="0.50477488"
                           y3="8.38089"
                           yFract="0.99299645"
                           z3="6.37911"
                           zFract="0.28708866"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33619"
                           xFract="0.75073341"
                           y3="0.00345"
                           yFract="0.00040877"
                           z3="4.1813"
                           zFract="0.18817732"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.39672"
                           xFract="0.99487204"
                           y3="4.2464"
                           yFract="0.50312796"
                           z3="6.38894"
                           zFract="0.28753105"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27174"
                           xFract="0.74309716"
                           y3="6.36192"
                           yFract="0.75378199"
                           z3="6.3807"
                           zFract="0.28716022"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.32985"
                           xFract="0.74998223"
                           y3="4.25685"
                           yFract="0.50436611"
                           z3="4.20597"
                           zFract="0.18928758"/>
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                           id="a33"
                           x3="4.23633"
                           xFract="0.50193483"
                           y3="2.07292"
                           yFract="0.24560664"
                           z3="4.19654"
                           zFract="0.18886319"/>
                     <atom elementType="Zn"
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                           x3="8.41342"
                           xFract="0.99685071"
                           y3="6.34725"
                           yFract="0.75204384"
                           z3="4.2245"
                           zFract="0.19012151"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.43087"
                           xFract="0.99891825"
                           y3="2.10081"
                           yFract="0.24891114"
                           z3="4.21407"
                           zFract="0.18965212"/>
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                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           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"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.37443"
                           xFract="0.51829739"
                           y3="2.07475"
                           yFract="0.24582346"
                           z3="8.41163"
                           zFract="0.37856121"/>
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                           xFract="0.99483294"
                           y3="8.42221"
                           yFract="0.99789218"
                           z3="6.36299"
                           zFract="0.28636319"/>
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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="0.0221"
                           xFract="0.00261848"
                           y3="2.16873"
                           yFract="0.25695853"
                           z3="6.40778"
                           zFract="0.28837894"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24543602"
                           y3="0.0840"
                           yFract="0.00995261"
                           z3="6.3883"
                           zFract="0.28750225"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.01158412"
                           y3="0.00475"
                           yFract="0.0005628"
                           z3="4.18348"
                           zFract="0.18827543"/>
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                           x3="-0.04202"
                           xFract="-0.00497867"
                           y3="-0.04505"
                           yFract="-0.00533768"
                           z3="8.55604"
                           zFract="0.38506031"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25115047"
                           y3="2.12899"
                           yFract="0.25225"
                           z3="4.21696"
                           zFract="0.18978218"/>
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                           xFract="0.23564218"
                           y3="2.01893"
                           yFract="0.23920972"
                           z3="8.94054"
                           zFract="0.40236454"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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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.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.16477"
                           xFract="0.25648934"
                           y3="2.21671"
                           yFract="0.26264336"
                           z3="9.88236"
                           zFract="0.44475068"/>
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                           x3="2.05826"
                           xFract="0.24386967"
                           y3="4.30918"
                           yFract="0.51056635"
                           z3="8.37854"
                           zFract="0.37707201"/>
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                           x3="6.36072"
                           xFract="0.75363981"
                           y3="4.24827"
                           yFract="0.50334953"
                           z3="8.45282"
                           zFract="0.38041494"/>
                     <atom elementType="Ni"
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                           x3="2.10656"
                           xFract="0.24959242"
                           y3="2.13578"
                           yFract="0.2530545"
                           z3="6.21591"
                           zFract="0.27974392"/>
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                           x3="4.2815"
                           xFract="0.50728673"
                           y3="6.32641"
                           yFract="0.74957464"
                           z3="8.42069"
                           zFract="0.37896895"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.19531"
                           xFract="0.49707464"
                           y3="4.19367"
                           yFract="0.49688033"
                           z3="6.34392"
                           zFract="0.28550495"/>
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                           x3="4.22514"
                           xFract="0.500609"
                           y3="6.34055"
                           yFract="0.75125"
                           z3="4.20335"
                           zFract="0.18916967"/>
                     <atom elementType="Ni"
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                           x3="2.11365"
                           xFract="0.25043246"
                           y3="6.31514"
                           yFract="0.74823934"
                           z3="6.34694"
                           zFract="0.28564086"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14254"
                           xFract="0.25385545"
                           y3="8.3678"
                           yFract="0.9914455"
                           z3="8.39155"
                           zFract="0.37765752"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.37177"
                           xFract="0.99191588"
                           y3="2.11082"
                           yFract="0.25009716"
                           z3="8.45433"
                           zFract="0.3804829"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25171682"
                           y3="8.41649"
                           yFract="0.99721445"
                           z3="4.2224"
                           zFract="0.190027"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2501564"
                           y3="4.2417"
                           yFract="0.50257109"
                           z3="4.18832"
                           zFract="0.18849325"/>
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                           xFract="0.99459123"
                           y3="6.31093"
                           yFract="0.74774052"
                           z3="8.42694"
                           zFract="0.37925023"/>
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                           xFract="0.74953081"
                           y3="2.12343"
                           yFract="0.25159123"
                           z3="6.31256"
                           zFract="0.28409361"/>
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                           xFract="0.7496019"
                           y3="8.38494"
                           yFract="0.9934763"
                           z3="8.58575"
                           zFract="0.38639739"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50475829"
                           y3="8.38056"
                           yFract="0.99295735"
                           z3="6.37826"
                           zFract="0.28705041"/>
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                           xFract="0.7506564"
                           y3="0.00482"
                           yFract="0.00057109"
                           z3="4.18145"
                           zFract="0.18818407"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.39679"
                           xFract="0.99488033"
                           y3="4.24673"
                           yFract="0.50316706"
                           z3="6.3890"
                           zFract="0.28753375"/>
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                           x3="6.27205"
                           xFract="0.74313389"
                           y3="6.36207"
                           yFract="0.75379976"
                           z3="6.38382"
                           zFract="0.28730063"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75000355"
                           y3="4.25591"
                           yFract="0.50425474"
                           z3="4.20588"
                           zFract="0.18928353"/>
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                           xFract="0.50216114"
                           y3="2.07278"
                           yFract="0.24559005"
                           z3="4.19757"
                           zFract="0.18890954"/>
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                           xFract="0.99701066"
                           y3="6.34681"
                           yFract="0.75199171"
                           z3="4.22537"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           yFract="0.24899882"
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                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
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                     <bond atomRefs2="a36 a60" 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.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.16777"
                           xFract="0.25684479"
                           y3="2.22079"
                           yFract="0.26312678"
                           z3="9.90633"
                           zFract="0.44582943"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.05772"
                           xFract="0.24380569"
                           y3="4.30731"
                           yFract="0.51034479"
                           z3="8.38357"
                           zFract="0.37729838"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.36045"
                           xFract="0.75360782"
                           y3="4.25133"
                           yFract="0.50371209"
                           z3="8.45114"
                           zFract="0.38033933"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10786"
                           xFract="0.24974645"
                           y3="2.13678"
                           yFract="0.25317299"
                           z3="6.21658"
                           zFract="0.27977408"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.27699"
                           xFract="0.50675237"
                           y3="6.32317"
                           yFract="0.74919076"
                           z3="8.42113"
                           zFract="0.37898875"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19405"
                           xFract="0.49692536"
                           y3="4.19179"
                           yFract="0.49665758"
                           z3="6.34339"
                           zFract="0.2854811"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22346"
                           xFract="0.50040995"
                           y3="6.34001"
                           yFract="0.75118602"
                           z3="4.20328"
                           zFract="0.18916652"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11303"
                           xFract="0.250359"
                           y3="6.31545"
                           yFract="0.74827607"
                           z3="6.34607"
                           zFract="0.28560171"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14309"
                           xFract="0.25392062"
                           y3="8.37121"
                           yFract="0.99184953"
                           z3="8.39971"
                           zFract="0.37802475"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.36899"
                           xFract="0.99158649"
                           y3="2.1132"
                           yFract="0.25037915"
                           z3="8.45927"
                           zFract="0.38070522"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12456"
                           xFract="0.25172512"
                           y3="8.41559"
                           yFract="0.99710782"
                           z3="4.22391"
                           zFract="0.19009496"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11065"
                           xFract="0.25007701"
                           y3="4.24341"
                           yFract="0.5027737"
                           z3="4.19017"
                           zFract="0.18857651"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.39624"
                           xFract="0.99481517"
                           y3="6.30927"
                           yFract="0.74754384"
                           z3="8.42668"
                           zFract="0.37923852"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32781"
                           xFract="0.74974052"
                           y3="2.12358"
                           yFract="0.251609"
                           z3="6.3158"
                           zFract="0.28423942"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32431"
                           xFract="0.74932583"
                           y3="8.38592"
                           yFract="0.99359242"
                           z3="8.58707"
                           zFract="0.3864568"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2601"
                           xFract="0.50475118"
                           y3="8.37988"
                           yFract="0.99287678"
                           z3="6.37751"
                           zFract="0.28701665"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33474"
                           xFract="0.75056161"
                           y3="0.00662"
                           yFract="0.00078436"
                           z3="4.18267"
                           zFract="0.18823897"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.39631"
                           xFract="0.99482346"
                           y3="4.24805"
                           yFract="0.50332346"
                           z3="6.38942"
                           zFract="0.28755266"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.2722"
                           xFract="0.74315166"
                           y3="6.36194"
                           yFract="0.75378436"
                           z3="6.38804"
                           zFract="0.28749055"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33019"
                           xFract="0.75002251"
                           y3="4.2548"
                           yFract="0.50412322"
                           z3="4.20549"
                           zFract="0.18926598"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23971"
                           xFract="0.50233531"
                           y3="2.0723"
                           yFract="0.24553318"
                           z3="4.19839"
                           zFract="0.18894644"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41655"
                           xFract="0.99722156"
                           y3="6.34637"
                           yFract="0.75193957"
                           z3="4.22699"
                           zFract="0.19023357"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.42994"
                           xFract="0.99880806"
                           y3="2.10231"
                           yFract="0.24908886"
                           z3="4.21563"
                           zFract="0.18972232"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.37555"
                           xFract="0.51843009"
                           y3="2.0765"
                           yFract="0.24603081"
                           z3="8.41602"
                           zFract="0.37875878"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.39514"
                           xFract="0.99468483"
                           y3="8.42038"
                           yFract="0.99767536"
                           z3="6.36299"
                           zFract="0.28636319"/>
                     <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="0.02618"
                           xFract="0.0031019"
                           y3="2.17053"
                           yFract="0.2571718"
                           z3="6.41719"
                           zFract="0.28880243"/>
                     <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="2.07119"
                           xFract="0.24540166"
                           y3="0.08715"
                           yFract="0.01032583"
                           z3="6.39901"
                           zFract="0.28798425"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.10028"
                           xFract="0.01188152"
                           y3="0.00651"
                           yFract="0.00077133"
                           z3="4.18458"
                           zFract="0.18832493"/>
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                           id="a48"
                           x3="-0.04448"
                           xFract="-0.00527014"
                           y3="-0.03995"
                           yFract="-0.00473341"
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                           zFract="0.38487489"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25102844"
                           y3="2.12719"
                           yFract="0.25203673"
                           z3="4.21944"
                           zFract="0.18989379"/>
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                           x3="1.98201"
                           xFract="0.23483531"
                           y3="2.01252"
                           yFract="0.23845024"
                           z3="8.96217"
                           zFract="0.40333798"/>
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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="0.49698934"
                           y3="2.2015"
                           yFract="0.26084123"
                           z3="6.34095"
                           zFract="0.28537129"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75289692"
                           y3="0.04859"
                           yFract="0.00575711"
                           z3="6.18607"
                           zFract="0.27840099"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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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="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a53" 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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.1681"
                           xFract="0.25688389"
                           y3="2.22216"
                           yFract="0.2632891"
                           z3="9.94148"
                           zFract="0.44741134"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.05703"
                           xFract="0.24372393"
                           y3="4.3055"
                           yFract="0.51013033"
                           z3="8.39345"
                           zFract="0.37774302"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35968"
                           xFract="0.75351659"
                           y3="4.25394"
                           yFract="0.50402133"
                           z3="8.44801"
                           zFract="0.38019847"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10738"
                           xFract="0.24968957"
                           y3="2.13657"
                           yFract="0.2531481"
                           z3="6.22823"
                           zFract="0.28029838"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.27116"
                           xFract="0.50606161"
                           y3="6.31526"
                           yFract="0.74825355"
                           z3="8.42268"
                           zFract="0.37905851"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19882"
                           xFract="0.49749052"
                           y3="4.19249"
                           yFract="0.49674052"
                           z3="6.34384"
                           zFract="0.28550135"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22333"
                           xFract="0.50039455"
                           y3="6.33882"
                           yFract="0.75104502"
                           z3="4.20369"
                           zFract="0.18918497"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11438"
                           xFract="0.25051896"
                           y3="6.31737"
                           yFract="0.74850355"
                           z3="6.34421"
                           zFract="0.285518"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14502"
                           xFract="0.25414929"
                           y3="8.37319"
                           yFract="0.99208412"
                           z3="8.41837"
                           zFract="0.37886454"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.36202"
                           xFract="0.99076066"
                           y3="2.11835"
                           yFract="0.25098934"
                           z3="8.4732"
                           zFract="0.38133213"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12364"
                           xFract="0.25161611"
                           y3="8.41309"
                           yFract="0.99681161"
                           z3="4.23221"
                           zFract="0.1904685"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1095"
                           xFract="0.24994076"
                           y3="4.24785"
                           yFract="0.50329976"
                           z3="4.19544"
                           zFract="0.18881368"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.39618"
                           xFract="0.99480806"
                           y3="6.3074"
                           yFract="0.74732227"
                           z3="8.42496"
                           zFract="0.37916112"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33152"
                           xFract="0.75018009"
                           y3="2.12336"
                           yFract="0.25158294"
                           z3="6.31982"
                           zFract="0.28442034"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32168"
                           xFract="0.74901422"
                           y3="8.3876"
                           yFract="0.99379147"
                           z3="8.59063"
                           zFract="0.38661701"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25869"
                           xFract="0.50458412"
                           y3="8.37903"
                           yFract="0.99277607"
                           z3="6.37589"
                           zFract="0.28694374"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33281"
                           xFract="0.75033294"
                           y3="0.00778"
                           yFract="0.0009218"
                           z3="4.18174"
                           zFract="0.18819712"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.39791"
                           xFract="0.99501303"
                           y3="4.24525"
                           yFract="0.50299171"
                           z3="6.39006"
                           zFract="0.28758146"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27251"
                           xFract="0.74318839"
                           y3="6.36332"
                           yFract="0.75394787"
                           z3="6.3979"
                           zFract="0.28793429"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33036"
                           xFract="0.75004265"
                           y3="4.25443"
                           yFract="0.50407938"
                           z3="4.20565"
                           zFract="0.18927318"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24435"
                           xFract="0.50288507"
                           y3="2.07173"
                           yFract="0.24546564"
                           z3="4.20255"
                           zFract="0.18913366"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41716"
                           xFract="0.99729384"
                           y3="6.34615"
                           yFract="0.75191351"
                           z3="4.22781"
                           zFract="0.19027048"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.42889"
                           xFract="0.99868365"
                           y3="2.10379"
                           yFract="0.24926422"
                           z3="4.22212"
                           zFract="0.1900144"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.37953"
                           xFract="0.51890166"
                           y3="2.07938"
                           yFract="0.24637204"
                           z3="8.42409"
                           zFract="0.37912196"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.39668"
                           xFract="0.9948673"
                           y3="8.42151"
                           yFract="0.99780924"
                           z3="6.36601"
                           zFract="0.2864991"/>
                     <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="0.03139"
                           xFract="0.00371919"
                           y3="2.17429"
                           yFract="0.2576173"
                           z3="6.42543"
                           zFract="0.28917327"/>
                     <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="2.07208"
                           xFract="0.24550711"
                           y3="0.09192"
                           yFract="0.010891"
                           z3="6.41046"
                           zFract="0.28849955"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.10588"
                           xFract="0.01254502"
                           y3="0.00885"
                           yFract="0.00104858"
                           z3="4.18927"
                           zFract="0.188536"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04706"
                           xFract="-0.00557583"
                           y3="-0.03538"
                           yFract="-0.00419194"
                           z3="8.54978"
                           zFract="0.38477858"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11874"
                           xFract="0.25103555"
                           y3="2.12471"
                           yFract="0.25174289"
                           z3="4.22291"
                           zFract="0.19004995"/>
                     <atom elementType="O"
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                           xFract="0.23462678"
                           y3="2.01121"
                           yFract="0.23829502"
                           z3="9.00613"
                           zFract="0.40531638"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.1988"
                           xFract="0.49748815"
                           y3="2.1995"
                           yFract="0.26060427"
                           z3="6.34499"
                           zFract="0.28555311"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75286967"
                           y3="0.04594"
                           yFract="0.00544313"
                           z3="6.18594"
                           zFract="0.27839514"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.48974052"
                           y3="8.40772"
                           yFract="0.99617536"
                           z3="4.2334"
                           zFract="0.19052205"/>
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                           xFract="0.50443957"
                           y3="0.02784"
                           yFract="0.00329858"
                           z3="8.57223"
                           zFract="0.38578893"/>
                     <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="6.33411"
                           xFract="0.75048697"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.27">
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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="8.3722"
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                     <bond atomRefs2="a14 a64" order="S"/>
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                     <bond atomRefs2="a19 a67" order="S"/>
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                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a65" order="S"/>
                     <bond atomRefs2="a20 a41" order="S"/>
                     <bond atomRefs2="a20 a68" order="S"/>
                     <bond atomRefs2="a20 a81" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a40" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
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                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a29 a81" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
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                     <bond atomRefs2="a30 a64" order="S"/>
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                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
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                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.16446"
                           xFract="0.25645261"
                           y3="2.21819"
                           yFract="0.26281872"
                           z3="9.95919"
                           zFract="0.44820837"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.05724"
                           xFract="0.24374882"
                           y3="4.30502"
                           yFract="0.51007346"
                           z3="8.39703"
                           zFract="0.37790414"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35898"
                           xFract="0.75343365"
                           y3="4.24746"
                           yFract="0.50325355"
                           z3="8.44754"
                           zFract="0.38017732"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10593"
                           xFract="0.24951777"
                           y3="2.13501"
                           yFract="0.25296327"
                           z3="6.24158"
                           zFract="0.28089919"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.27243"
                           xFract="0.50621209"
                           y3="6.31121"
                           yFract="0.7477737"
                           z3="8.42467"
                           zFract="0.37914806"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20228"
                           xFract="0.49790047"
                           y3="4.19485"
                           yFract="0.49702014"
                           z3="6.34545"
                           zFract="0.28557381"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2264"
                           xFract="0.50075829"
                           y3="6.3387"
                           yFract="0.75103081"
                           z3="4.20457"
                           zFract="0.18922457"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11592"
                           xFract="0.25070142"
                           y3="6.31905"
                           yFract="0.74870261"
                           z3="6.34773"
                           zFract="0.28567642"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14701"
                           xFract="0.25438507"
                           y3="8.37047"
                           yFract="0.99176185"
                           z3="8.42868"
                           zFract="0.37932853"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.35984"
                           xFract="0.99050237"
                           y3="2.12057"
                           yFract="0.25125237"
                           z3="8.48445"
                           zFract="0.38183843"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12226"
                           xFract="0.25145261"
                           y3="8.41355"
                           yFract="0.99686611"
                           z3="4.24062"
                           zFract="0.19084698"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10944"
                           xFract="0.24993365"
                           y3="4.24823"
                           yFract="0.50334479"
                           z3="4.19935"
                           zFract="0.18898965"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.39199"
                           xFract="0.99431161"
                           y3="6.30833"
                           yFract="0.74743246"
                           z3="8.42324"
                           zFract="0.37908371"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33268"
                           xFract="0.75031754"
                           y3="2.12192"
                           yFract="0.25141232"
                           z3="6.32032"
                           zFract="0.28444284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32224"
                           xFract="0.74908057"
                           y3="8.38773"
                           yFract="0.99380687"
                           z3="8.59338"
                           zFract="0.38674077"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25671"
                           xFract="0.50434953"
                           y3="8.37992"
                           yFract="0.99288152"
                           z3="6.37599"
                           zFract="0.28694824"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3319"
                           xFract="0.75022512"
                           y3="0.00509"
                           yFract="0.00060308"
                           z3="4.17886"
                           zFract="0.18806751"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.40184"
                           xFract="0.99547867"
                           y3="4.23919"
                           yFract="0.5022737"
                           z3="6.39059"
                           zFract="0.28760531"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.2726"
                           xFract="0.74319905"
                           y3="6.36594"
                           yFract="0.75425829"
                           z3="6.40331"
                           zFract="0.28817777"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33011"
                           xFract="0.75001303"
                           y3="4.2566"
                           yFract="0.50433649"
                           z3="4.20642"
                           zFract="0.18930783"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24586"
                           xFract="0.50306398"
                           y3="2.07166"
                           yFract="0.24545735"
                           z3="4.20743"
                           zFract="0.18935329"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41331"
                           xFract="0.99683768"
                           y3="6.34751"
                           yFract="0.75207464"
                           z3="4.22594"
                           zFract="0.19018632"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.42962"
                           xFract="0.99877014"
                           y3="2.10352"
                           yFract="0.24923223"
                           z3="4.23016"
                           zFract="0.19037624"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.38128"
                           xFract="0.519109"
                           y3="2.08054"
                           yFract="0.24650948"
                           z3="8.4312"
                           zFract="0.37944194"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.40069"
                           xFract="0.99534242"
                           y3="8.42595"
                           yFract="0.99833531"
                           z3="6.37114"
                           zFract="0.28672997"/>
                     <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="0.03282"
                           xFract="0.00388863"
                           y3="2.17732"
                           yFract="0.2579763"
                           z3="6.42793"
                           zFract="0.28928578"/>
                     <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="2.07413"
                           xFract="0.24575"
                           y3="0.09489"
                           yFract="0.01124289"
                           z3="6.41565"
                           zFract="0.28873312"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.11066"
                           xFract="0.01311137"
                           y3="0.00993"
                           yFract="0.00117654"
                           z3="4.19576"
                           zFract="0.18882808"/>
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                           id="a48"
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                           xFract="-0.0056173"
                           y3="-0.03481"
                           yFract="-0.00412441"
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                           zFract="0.38493114"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25118128"
                           y3="2.12365"
                           yFract="0.2516173"
                           z3="4.2273"
                           zFract="0.19024752"/>
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                           xFract="0.23490877"
                           y3="2.01351"
                           yFract="0.23856754"
                           z3="9.02634"
                           zFract="0.40622592"/>
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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="0.49786256"
                           y3="2.19881"
                           yFract="0.26052251"
                           z3="6.34709"
                           zFract="0.28564761"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75274763"
                           y3="0.0448"
                           yFract="0.00530806"
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                           zFract="0.27837219"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48905095"
                           y3="8.41006"
                           yFract="0.99645261"
                           z3="4.23453"
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                           xFract="0.5043436"
                           y3="0.02952"
                           yFract="0.00349763"
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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="6.33545"
                           xFract="0.75064573"
                           y3="2.13813"
                           yFract="0.25333294"
                           z3="4.2458"
                           zFract="0.19108011"/>
                     <atom elementType="O"
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                           x3="6.37129"
                           xFract="0.75489218"
                           y3="2.26853"
                           yFract="0.26878318"
                           z3="8.4341"
                           zFract="0.37957246"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.12513"
                           xFract="0.01482583"
                           y3="6.28748"
                           yFract="0.74496209"
                           z3="6.36849"
                           zFract="0.28661071"/>
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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.30">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.25627133"
                           y3="2.21638"
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                           z3="9.96395"
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                           yFract="0.51001422"
                           z3="8.39759"
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                           y3="4.24614"
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                           z3="8.44791"
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                           xFract="0.24961019"
                           y3="2.13518"
                           yFract="0.25298341"
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                           y3="6.31076"
                           yFract="0.74772038"
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                           xFract="0.7500"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           y3="4.19408"
                           yFract="0.49692891"
                           z3="6.34604"
                           zFract="0.28560036"/>
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                           xFract="0.50078199"
                           y3="6.33903"
                           yFract="0.75106991"
                           z3="4.20507"
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                           x3="2.11536"
                           xFract="0.25063507"
                           y3="6.31903"
                           yFract="0.74870024"
                           z3="6.35018"
                           zFract="0.28578668"/>
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                           x3="2.14779"
                           xFract="0.25447749"
                           y3="8.3693"
                           yFract="0.99162322"
                           z3="8.43033"
                           zFract="0.37940279"/>
                     <atom elementType="Mg"
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                           xFract="0.99047038"
                           y3="2.12093"
                           yFract="0.25129502"
                           z3="8.48717"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="8.41441"
                           yFract="0.99696801"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="4.24736"
                           yFract="0.50324171"
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                           yFract="0.74745379"
                           z3="8.42284"
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                           y3="8.38746"
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                           y3="6.36678"
                           yFract="0.75435782"
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                           zFract="0.28821602"/>
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                           y3="4.2200"
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                           y3="4.25702"
                           yFract="0.50438626"
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                           y3="2.0716"
                           yFract="0.24545024"
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                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a18 a49" order="S"/>
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                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a65" order="S"/>
                     <bond atomRefs2="a20 a41" order="S"/>
                     <bond atomRefs2="a20 a68" order="S"/>
                     <bond atomRefs2="a20 a81" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a40" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a29 a81" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.15566"
                           xFract="0.25540995"
                           y3="2.20777"
                           yFract="0.26158412"
                           z3="9.9784"
                           zFract="0.44907291"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.0583"
                           xFract="0.24387441"
                           y3="4.30248"
                           yFract="0.50977251"
                           z3="8.40076"
                           zFract="0.37807201"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3567"
                           xFract="0.75316351"
                           y3="4.24333"
                           yFract="0.50276422"
                           z3="8.44933"
                           zFract="0.38025788"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10987"
                           xFract="0.2499846"
                           y3="2.13618"
                           yFract="0.2531019"
                           z3="6.25456"
                           zFract="0.28148335"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.27712"
                           xFract="0.50676777"
                           y3="6.30977"
                           yFract="0.74760308"
                           z3="8.42878"
                           zFract="0.37933303"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19754"
                           xFract="0.49733886"
                           y3="4.19207"
                           yFract="0.49669076"
                           z3="6.3487"
                           zFract="0.28572007"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22562"
                           xFract="0.50066588"
                           y3="6.34046"
                           yFract="0.75123934"
                           z3="4.20748"
                           zFract="0.18935554"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11341"
                           xFract="0.25040403"
                           y3="6.31853"
                           yFract="0.748641"
                           z3="6.35949"
                           zFract="0.28620567"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.15049"
                           xFract="0.25479739"
                           y3="8.36459"
                           yFract="0.99106517"
                           z3="8.43637"
                           zFract="0.37967462"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.35916"
                           xFract="0.9904218"
                           y3="2.1219"
                           yFract="0.25140995"
                           z3="8.49708"
                           zFract="0.38240684"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12157"
                           xFract="0.25137085"
                           y3="8.41728"
                           yFract="0.99730806"
                           z3="4.24967"
                           zFract="0.19125428"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10963"
                           xFract="0.24995616"
                           y3="4.2445"
                           yFract="0.50290284"
                           z3="4.2043"
                           zFract="0.18921242"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38348"
                           xFract="0.99330332"
                           y3="6.30879"
                           yFract="0.74748697"
                           z3="8.42201"
                           zFract="0.37902835"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32966"
                           xFract="0.74995972"
                           y3="2.11685"
                           yFract="0.25081161"
                           z3="6.32376"
                           zFract="0.28459766"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32228"
                           xFract="0.74908531"
                           y3="8.38669"
                           yFract="0.99368365"
                           z3="8.59758"
                           zFract="0.38692979"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25528"
                           xFract="0.50418009"
                           y3="8.38434"
                           yFract="0.99340521"
                           z3="6.37918"
                           zFract="0.28709181"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33202"
                           xFract="0.75023934"
                           y3="0.00258"
                           yFract="0.00030569"
                           z3="4.17816"
                           zFract="0.188036"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.40889"
                           xFract="0.99631398"
                           y3="4.2362"
                           yFract="0.50191943"
                           z3="6.39255"
                           zFract="0.28769352"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27289"
                           xFract="0.74323341"
                           y3="6.36946"
                           yFract="0.75467536"
                           z3="6.40655"
                           zFract="0.28832358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32996"
                           xFract="0.74999526"
                           y3="4.25761"
                           yFract="0.50445616"
                           z3="4.20819"
                           zFract="0.18938749"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2435"
                           xFract="0.50278436"
                           y3="2.07124"
                           yFract="0.24540758"
                           z3="4.21409"
                           zFract="0.18965302"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.40893"
                           xFract="0.99631872"
                           y3="6.35147"
                           yFract="0.75254384"
                           z3="4.22577"
                           zFract="0.19017867"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.43357"
                           xFract="0.99923815"
                           y3="2.10095"
                           yFract="0.24892773"
                           z3="4.23834"
                           zFract="0.19074437"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.3705"
                           xFract="0.51783175"
                           y3="2.07831"
                           yFract="0.24624526"
                           z3="8.43945"
                           zFract="0.37981323"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.40437"
                           xFract="0.99577844"
                           y3="8.4320"
                           yFract="0.99905213"
                           z3="6.37941"
                           zFract="0.28710216"/>
                     <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="0.02963"
                           xFract="0.00351066"
                           y3="2.17729"
                           yFract="0.25797275"
                           z3="6.43889"
                           zFract="0.28977903"/>
                     <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="2.07783"
                           xFract="0.24618839"
                           y3="0.09663"
                           yFract="0.01144905"
                           z3="6.4268"
                           zFract="0.28923492"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.11294"
                           xFract="0.01338152"
                           y3="0.01074"
                           yFract="0.00127251"
                           z3="4.20574"
                           zFract="0.18927723"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04605"
                           xFract="-0.00545616"
                           y3="-0.03513"
                           yFract="-0.00416232"
                           z3="8.56458"
                           zFract="0.38544464"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25127725"
                           y3="2.12552"
                           yFract="0.25183886"
                           z3="4.23984"
                           zFract="0.19081188"/>
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                           xFract="0.23539336"
                           y3="2.01669"
                           yFract="0.23894431"
                           z3="9.03818"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49788626"
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                           yFract="0.26066943"
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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="0.75283057"
                           y3="0.04328"
                           yFract="0.00512796"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.48864573"
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                           yFract="0.99657583"
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                           xFract="0.50400237"
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                           z3="8.57934"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75085545"
                           y3="2.13251"
                           yFract="0.25266706"
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                           x3="6.37269"
                           xFract="0.75505806"
                           y3="2.26263"
                           yFract="0.26808412"
                           z3="8.44673"
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.12878"
                           xFract="0.01525829"
                           y3="6.28634"
                           yFract="0.74482701"
                           z3="6.36989"
                           zFract="0.28667372"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.26912"
                           xFract="0.26885308"
                           y3="4.1280"
                           yFract="0.48909953"
                           z3="6.38811"
                           zFract="0.2874937"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           yFract="0.49996682"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           xFract="0.25531872"
                           y3="2.20687"
                           yFract="0.26147749"
                           z3="9.97876"
                           zFract="0.44908911"/>
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                           y3="4.30232"
                           yFract="0.50975355"
                           z3="8.40117"
                           zFract="0.37809046"/>
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                           x3="6.3566"
                           xFract="0.75315166"
                           y3="4.24353"
                           yFract="0.50278791"
                           z3="8.44943"
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                           xFract="0.2500154"
                           y3="2.13632"
                           yFract="0.25311848"
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                     <atom elementType="Ni"
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                           xFract="0.50678673"
                           y3="6.30983"
                           yFract="0.74761019"
                           z3="8.42904"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.49737322"
                           y3="4.19209"
                           yFract="0.49669313"
                           z3="6.34896"
                           zFract="0.28573177"/>
                     <atom elementType="Ni"
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                           xFract="0.50061967"
                           y3="6.34059"
                           yFract="0.75125474"
                           z3="4.20774"
                           zFract="0.18936724"/>
                     <atom elementType="Ni"
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                           xFract="0.25039218"
                           y3="6.31842"
                           yFract="0.74862796"
                           z3="6.36013"
                           zFract="0.28623447"/>
                     <atom elementType="Mg"
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                           x3="2.15062"
                           xFract="0.2548128"
                           y3="8.36421"
                           yFract="0.99102014"
                           z3="8.43675"
                           zFract="0.37969172"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.35924"
                           xFract="0.99043128"
                           y3="2.1219"
                           yFract="0.25140995"
                           z3="8.49769"
                           zFract="0.38243429"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.1216"
                           xFract="0.25137441"
                           y3="8.4174"
                           yFract="0.99732227"
                           z3="4.25003"
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                     <atom elementType="Mg"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24995261"
                           y3="4.24438"
                           yFract="0.50288863"
                           z3="4.2045"
                           zFract="0.18922142"/>
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                           xFract="0.99325237"
                           y3="6.30874"
                           yFract="0.74748104"
                           z3="8.42208"
                           zFract="0.3790315"/>
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                           xFract="0.74993009"
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                           yFract="0.25077251"
                           z3="6.32425"
                           zFract="0.28461971"/>
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                           y3="8.38668"
                           yFract="0.99368246"
                           z3="8.59788"
                           zFract="0.38694329"/>
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                           xFract="0.2500"
                           y3="6.3300"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           yFract="0.99343839"
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                           y3="0.00264"
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                           xFract="0.5000"
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                           zFract="0.0000"/>
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                           y3="4.2363"
                           yFract="0.50193128"
                           z3="6.39275"
                           zFract="0.28770252"/>
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                           xFract="0.74323104"
                           y3="6.36956"
                           yFract="0.7546872"
                           z3="6.40657"
                           zFract="0.28832448"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.74999763"
                           y3="4.25747"
                           yFract="0.50443957"
                           z3="4.20838"
                           zFract="0.18939604"/>
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                           xFract="0.50277014"
                           y3="2.07119"
                           yFract="0.24540166"
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                           yFract="0.75257109"
                           z3="4.22593"
                           zFract="0.19018587"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.10079"
                           yFract="0.24890877"
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           z3="0.0000"
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                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a29 a81" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.15164"
                           xFract="0.25493365"
                           y3="2.20302"
                           yFract="0.26102133"
                           z3="9.98293"
                           zFract="0.44927678"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.0581"
                           xFract="0.24385071"
                           y3="4.30173"
                           yFract="0.50968365"
                           z3="8.40352"
                           zFract="0.37819622"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35632"
                           xFract="0.75311848"
                           y3="4.24465"
                           yFract="0.50292062"
                           z3="8.44991"
                           zFract="0.38028398"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11102"
                           xFract="0.25012085"
                           y3="2.13693"
                           yFract="0.25319076"
                           z3="6.25807"
                           zFract="0.28164131"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.27762"
                           xFract="0.50682701"
                           y3="6.31038"
                           yFract="0.74767536"
                           z3="8.43015"
                           zFract="0.37939469"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19973"
                           xFract="0.49759834"
                           y3="4.19266"
                           yFract="0.49676066"
                           z3="6.35042"
                           zFract="0.28579748"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22318"
                           xFract="0.50037678"
                           y3="6.34119"
                           yFract="0.75132583"
                           z3="4.20902"
                           zFract="0.18942484"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11305"
                           xFract="0.25036137"
                           y3="6.31783"
                           yFract="0.74855806"
                           z3="6.36281"
                           zFract="0.28635509"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.15098"
                           xFract="0.25485545"
                           y3="8.36254"
                           yFract="0.99082227"
                           z3="8.43861"
                           zFract="0.37977543"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.3598"
                           xFract="0.99049763"
                           y3="2.12173"
                           yFract="0.25138981"
                           z3="8.50031"
                           zFract="0.38255221"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1218"
                           xFract="0.2513981"
                           y3="8.4177"
                           yFract="0.99735782"
                           z3="4.25136"
                           zFract="0.19133033"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10943"
                           xFract="0.24993246"
                           y3="4.24409"
                           yFract="0.50285427"
                           z3="4.20524"
                           zFract="0.18925473"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38143"
                           xFract="0.99306043"
                           y3="6.30844"
                           yFract="0.7474455"
                           z3="8.42285"
                           zFract="0.37906616"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32832"
                           xFract="0.74980095"
                           y3="2.11504"
                           yFract="0.25059716"
                           z3="6.32705"
                           zFract="0.28474572"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32189"
                           xFract="0.7490391"
                           y3="8.38688"
                           yFract="0.99370616"
                           z3="8.59946"
                           zFract="0.3870144"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25565"
                           xFract="0.50422393"
                           y3="8.38582"
                           yFract="0.99358057"
                           z3="6.38092"
                           zFract="0.28717012"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33234"
                           xFract="0.75027725"
                           y3="0.00322"
                           yFract="0.00038152"
                           z3="4.17911"
                           zFract="0.18807876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.41051"
                           xFract="0.99650592"
                           y3="4.2370"
                           yFract="0.50201422"
                           z3="6.39383"
                           zFract="0.28775113"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27272"
                           xFract="0.74321327"
                           y3="6.36975"
                           yFract="0.75470972"
                           z3="6.40623"
                           zFract="0.28830918"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33014"
                           xFract="0.75001659"
                           y3="4.25653"
                           yFract="0.5043282"
                           z3="4.20931"
                           zFract="0.18943789"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24292"
                           xFract="0.50271564"
                           y3="2.07094"
                           yFract="0.24537204"
                           z3="4.21512"
                           zFract="0.18969937"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.40942"
                           xFract="0.99637678"
                           y3="6.35274"
                           yFract="0.75269431"
                           z3="4.22693"
                           zFract="0.19023087"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.43455"
                           xFract="0.99935427"
                           y3="2.10014"
                           yFract="0.24883175"
                           z3="4.23974"
                           zFract="0.19080738"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.36607"
                           xFract="0.51730687"
                           y3="2.07778"
                           yFract="0.24618246"
                           z3="8.44205"
                           zFract="0.37993024"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.40461"
                           xFract="0.99580687"
                           y3="8.43341"
                           yFract="0.99921919"
                           z3="6.38253"
                           zFract="0.28724257"/>
                     <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="0.02876"
                           xFract="0.00340758"
                           y3="2.17596"
                           yFract="0.25781517"
                           z3="6.4447"
                           zFract="0.2900405"/>
                     <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="2.07888"
                           xFract="0.2463128"
                           y3="0.09688"
                           yFract="0.01147867"
                           z3="6.43143"
                           zFract="0.28944329"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.11295"
                           xFract="0.0133827"
                           y3="0.01138"
                           yFract="0.00134834"
                           z3="4.20859"
                           zFract="0.18940549"/>
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                           id="a48"
                           x3="-0.0454"
                           xFract="-0.00537915"
                           y3="-0.03514"
                           yFract="-0.00416351"
                           z3="8.5693"
                           zFract="0.38565707"/>
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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="0.25124526"
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                           yFract="0.25197393"
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                           zFract="0.19101665"/>
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                           xFract="0.23559834"
                           y3="2.01725"
                           yFract="0.23901066"
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                           zFract="0.40686814"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.26066943"
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                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           xFract="0.2687891"
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                           yFract="0.48901066"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.25462915"
                           y3="2.19995"
                           yFract="0.26065758"
                           z3="9.98814"
                           zFract="0.44951125"/>
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                           xFract="0.24381754"
                           y3="4.30133"
                           yFract="0.50963626"
                           z3="8.40584"
                           zFract="0.37830063"/>
                     <atom elementType="Ni"
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                           xFract="0.75310545"
                           y3="4.24575"
                           yFract="0.50305095"
                           z3="8.45032"
                           zFract="0.38030243"/>
                     <atom elementType="Ni"
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                           x3="2.11159"
                           xFract="0.25018839"
                           y3="2.13744"
                           yFract="0.25325118"
                           z3="6.26045"
                           zFract="0.28174842"/>
                     <atom elementType="Ni"
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                           xFract="0.50683412"
                           y3="6.31104"
                           yFract="0.74775355"
                           z3="8.43106"
                           zFract="0.37943564"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20174"
                           xFract="0.49783649"
                           y3="4.19344"
                           yFract="0.49685308"
                           z3="6.35183"
                           zFract="0.28586094"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22124"
                           xFract="0.50014692"
                           y3="6.34168"
                           yFract="0.75138389"
                           z3="4.21017"
                           zFract="0.1894766"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11298"
                           xFract="0.25035308"
                           y3="6.3173"
                           yFract="0.74849526"
                           z3="6.3649"
                           zFract="0.28644914"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.15111"
                           xFract="0.25487085"
                           y3="8.36113"
                           yFract="0.99065521"
                           z3="8.44024"
                           zFract="0.37984878"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.36041"
                           xFract="0.99056991"
                           y3="2.12149"
                           yFract="0.25136137"
                           z3="8.50242"
                           zFract="0.38264716"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12202"
                           xFract="0.25142417"
                           y3="8.41776"
                           yFract="0.99736493"
                           z3="4.25229"
                           zFract="0.19137219"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10925"
                           xFract="0.24991114"
                           y3="4.24403"
                           yFract="0.50284716"
                           z3="4.20577"
                           zFract="0.18927858"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38028"
                           xFract="0.99292417"
                           y3="6.30812"
                           yFract="0.74740758"
                           z3="8.42378"
                           zFract="0.37910801"/>
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                           x3="6.32742"
                           xFract="0.74969431"
                           y3="2.11381"
                           yFract="0.25045142"
                           z3="6.32978"
                           zFract="0.28486859"/>
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                           xFract="0.7490"
                           y3="8.38721"
                           yFract="0.99374526"
                           z3="8.60092"
                           zFract="0.38708011"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5042737"
                           y3="8.38677"
                           yFract="0.99369313"
                           z3="6.38226"
                           zFract="0.28723042"/>
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                           xFract="0.75030806"
                           y3="0.00391"
                           yFract="0.00046327"
                           z3="4.17993"
                           zFract="0.18811566"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.41142"
                           xFract="0.99661374"
                           y3="4.23775"
                           yFract="0.50210308"
                           z3="6.39487"
                           zFract="0.28779793"/>
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                           x3="6.27254"
                           xFract="0.74319194"
                           y3="6.36976"
                           yFract="0.7547109"
                           z3="6.40568"
                           zFract="0.28828443"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.33032"
                           xFract="0.75003791"
                           y3="4.25555"
                           yFract="0.50421209"
                           z3="4.21016"
                           zFract="0.18947615"/>
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                           x3="4.2426"
                           xFract="0.50267773"
                           y3="2.07071"
                           yFract="0.24534479"
                           z3="4.21555"
                           zFract="0.18971872"/>
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                           xFract="0.99646327"
                           y3="6.35358"
                           yFract="0.75279384"
                           z3="4.22795"
                           zFract="0.19027678"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.99942062"
                           y3="2.09965"
                           yFract="0.2487737"
                           z3="4.24049"
                           zFract="0.19084113"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.07757"
                           yFract="0.24615758"
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                           zFract="0.3800144"/>
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                           xFract="0.99580687"
                           y3="8.43428"
                           yFract="0.99932227"
                           z3="6.3848"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02823"
                           xFract="0.00334479"
                           y3="2.17484"
                           yFract="0.25768246"
                           z3="6.44903"
                           zFract="0.29023537"/>
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                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.14589"
                           xFract="0.25425237"
                           y3="2.19614"
                           yFract="0.26020616"
                           z3="9.99029"
                           zFract="0.44960801"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.0573"
                           xFract="0.24375592"
                           y3="4.30128"
                           yFract="0.50963033"
                           z3="8.40878"
                           zFract="0.37843294"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35638"
                           xFract="0.75312559"
                           y3="4.24621"
                           yFract="0.50310545"
                           z3="8.45091"
                           zFract="0.38032898"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11155"
                           xFract="0.25018365"
                           y3="2.13771"
                           yFract="0.25328318"
                           z3="6.2628"
                           zFract="0.28185419"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.27727"
                           xFract="0.50678555"
                           y3="6.31203"
                           yFract="0.74787085"
                           z3="8.43197"
                           zFract="0.3794766"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20313"
                           xFract="0.49800118"
                           y3="4.19451"
                           yFract="0.49697986"
                           z3="6.35376"
                           zFract="0.28594779"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21961"
                           xFract="0.49995379"
                           y3="6.34204"
                           yFract="0.75142654"
                           z3="4.21116"
                           zFract="0.18952115"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11318"
                           xFract="0.25037678"
                           y3="6.3167"
                           yFract="0.74842417"
                           z3="6.36675"
                           zFract="0.2865324"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.15077"
                           xFract="0.25483057"
                           y3="8.3598"
                           yFract="0.99049763"
                           z3="8.44212"
                           zFract="0.37993339"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.36087"
                           xFract="0.99062441"
                           y3="2.12108"
                           yFract="0.2513128"
                           z3="8.50441"
                           zFract="0.38273672"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12229"
                           xFract="0.25145616"
                           y3="8.41749"
                           yFract="0.99733294"
                           z3="4.25296"
                           zFract="0.19140234"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10911"
                           xFract="0.24989455"
                           y3="4.24426"
                           yFract="0.50287441"
                           z3="4.20622"
                           zFract="0.18929883"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.37986"
                           xFract="0.99287441"
                           y3="6.30782"
                           yFract="0.74737204"
                           z3="8.42538"
                           zFract="0.37918002"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32678"
                           xFract="0.74961848"
                           y3="2.11282"
                           yFract="0.25033412"
                           z3="6.33298"
                           zFract="0.2850126"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32125"
                           xFract="0.74896327"
                           y3="8.38791"
                           yFract="0.9938282"
                           z3="8.6027"
                           zFract="0.38716022"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25667"
                           xFract="0.50434479"
                           y3="8.38745"
                           yFract="0.9937737"
                           z3="6.38376"
                           zFract="0.28729793"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3329"
                           xFract="0.7503436"
                           y3="0.00463"
                           yFract="0.00054858"
                           z3="4.1808"
                           zFract="0.18815482"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.41193"
                           xFract="0.99667417"
                           y3="4.23837"
                           yFract="0.50217654"
                           z3="6.39622"
                           zFract="0.28785869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27232"
                           xFract="0.74316588"
                           y3="6.36951"
                           yFract="0.75468128"
                           z3="6.4046"
                           zFract="0.28823582"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33061"
                           xFract="0.75007227"
                           y3="4.25449"
                           yFract="0.50408649"
                           z3="4.21104"
                           zFract="0.18951575"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24241"
                           xFract="0.50265521"
                           y3="2.07058"
                           yFract="0.24532938"
                           z3="4.21568"
                           zFract="0.18972457"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41124"
                           xFract="0.99659242"
                           y3="6.35424"
                           yFract="0.75287204"
                           z3="4.22917"
                           zFract="0.19033168"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.43537"
                           xFract="0.99945142"
                           y3="2.09938"
                           yFract="0.24874171"
                           z3="4.24102"
                           zFract="0.19086499"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.3610"
                           xFract="0.51670616"
                           y3="2.07782"
                           yFract="0.2461872"
                           z3="8.44603"
                           zFract="0.38010936"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.40455"
                           xFract="0.99579976"
                           y3="8.43489"
                           yFract="0.99939455"
                           z3="6.38724"
                           zFract="0.28745455"/>
                     <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="0.02787"
                           xFract="0.00330213"
                           y3="2.17371"
                           yFract="0.25754858"
                           z3="6.45301"
                           zFract="0.29041449"/>
                     <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="2.07997"
                           xFract="0.24644194"
                           y3="0.09702"
                           yFract="0.01149526"
                           z3="6.43753"
                           zFract="0.28971782"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.11316"
                           xFract="0.01340758"
                           y3="0.0125"
                           yFract="0.00148104"
                           z3="4.21216"
                           zFract="0.18956616"/>
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                           id="a48"
                           x3="-0.04459"
                           xFract="-0.00528318"
                           y3="-0.03544"
                           yFract="-0.00419905"
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                           zFract="0.3859676"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25118128"
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                           zFract="0.19126643"/>
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                           xFract="0.23587559"
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                           zFract="0.40689154"/>
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.13999"
                           xFract="0.25355332"
                           y3="2.18907"
                           yFract="0.25936848"
                           z3="9.99295"
                           zFract="0.44972772"/>
                     <atom elementType="Ni"
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                           x3="2.05628"
                           xFract="0.24363507"
                           y3="4.30131"
                           yFract="0.50963389"
                           z3="8.41426"
                           zFract="0.37867957"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35678"
                           xFract="0.75317299"
                           y3="4.24681"
                           yFract="0.50317654"
                           z3="8.45202"
                           zFract="0.38037894"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11125"
                           xFract="0.2501481"
                           y3="2.13811"
                           yFract="0.25333057"
                           z3="6.26699"
                           zFract="0.28204275"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.27636"
                           xFract="0.50667773"
                           y3="6.31392"
                           yFract="0.74809479"
                           z3="8.43361"
                           zFract="0.37955041"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20536"
                           xFract="0.4982654"
                           y3="4.19652"
                           yFract="0.49721801"
                           z3="6.3574"
                           zFract="0.28611161"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21682"
                           xFract="0.49962322"
                           y3="6.34262"
                           yFract="0.75149526"
                           z3="4.21288"
                           zFract="0.18959856"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11365"
                           xFract="0.25043246"
                           y3="6.31561"
                           yFract="0.74829502"
                           z3="6.36995"
                           zFract="0.28667642"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1500"
                           xFract="0.25473934"
                           y3="8.35746"
                           yFract="0.99022038"
                           z3="8.44557"
                           zFract="0.38008866"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.36165"
                           xFract="0.99071682"
                           y3="2.12028"
                           yFract="0.25121801"
                           z3="8.50792"
                           zFract="0.38289469"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12279"
                           xFract="0.2515154"
                           y3="8.4169"
                           yFract="0.99726303"
                           z3="4.25407"
                           zFract="0.1914523"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10888"
                           xFract="0.2498673"
                           y3="4.2448"
                           yFract="0.50293839"
                           z3="4.2070"
                           zFract="0.18933393"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.37938"
                           xFract="0.99281754"
                           y3="6.3073"
                           yFract="0.74731043"
                           z3="8.42849"
                           zFract="0.37931998"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32572"
                           xFract="0.74949289"
                           y3="2.11115"
                           yFract="0.25013626"
                           z3="6.33888"
                           zFract="0.28527813"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3207"
                           xFract="0.7488981"
                           y3="8.3893"
                           yFract="0.99399289"
                           z3="8.6060"
                           zFract="0.38730873"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25779"
                           xFract="0.50447749"
                           y3="8.38854"
                           yFract="0.99390284"
                           z3="6.38648"
                           zFract="0.28742034"/>
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                           id="a26"
                           x3="6.33346"
                           xFract="0.75040995"
                           y3="0.00591"
                           yFract="0.00070024"
                           z3="4.18237"
                           zFract="0.18822547"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="8.41267"
                           xFract="0.99676185"
                           y3="4.23941"
                           yFract="0.50229976"
                           z3="6.39872"
                           zFract="0.2879712"/>
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                           id="a29"
                           x3="6.27192"
                           xFract="0.74311848"
                           y3="6.36895"
                           yFract="0.75461493"
                           z3="6.40248"
                           zFract="0.28814041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33117"
                           xFract="0.75013863"
                           y3="4.25257"
                           yFract="0.503859"
                           z3="4.21261"
                           zFract="0.18958641"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24213"
                           xFract="0.50262204"
                           y3="2.07038"
                           yFract="0.24530569"
                           z3="4.21577"
                           zFract="0.18972862"/>
                     <atom elementType="Zn"
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                           x3="8.41333"
                           xFract="0.99684005"
                           y3="6.35535"
                           yFract="0.75300355"
                           z3="4.23141"
                           zFract="0.19043249"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.43572"
                           xFract="0.99949289"
                           y3="2.0990"
                           yFract="0.24869668"
                           z3="4.24188"
                           zFract="0.19090369"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.35752"
                           xFract="0.51629384"
                           y3="2.07843"
                           yFract="0.24625948"
                           z3="8.44988"
                           zFract="0.38028263"/>
                     <atom elementType="Zn"
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                           x3="8.4044"
                           xFract="0.99578199"
                           y3="8.43589"
                           yFract="0.99951303"
                           z3="6.39164"
                           zFract="0.28765257"/>
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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="0.02731"
                           xFract="0.00323578"
                           y3="2.1717"
                           yFract="0.25731043"
                           z3="6.45999"
                           zFract="0.29072862"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.08061"
                           xFract="0.24651777"
                           y3="0.09702"
                           yFract="0.01149526"
                           z3="6.4423"
                           zFract="0.28993249"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.11367"
                           xFract="0.01346801"
                           y3="0.01355"
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                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.13263"
                           xFract="0.25268128"
                           y3="2.17975"
                           yFract="0.25826422"
                           z3="10.00036"
                           zFract="0.45006121"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.05447"
                           xFract="0.24342062"
                           y3="4.30171"
                           yFract="0.50968128"
                           z3="8.42412"
                           zFract="0.37912331"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35748"
                           xFract="0.75325592"
                           y3="4.24325"
                           yFract="0.50275474"
                           z3="8.45609"
                           zFract="0.38056211"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10857"
                           xFract="0.24983057"
                           y3="2.13717"
                           yFract="0.25321919"
                           z3="6.27199"
                           zFract="0.28226778"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2743"
                           xFract="0.50643365"
                           y3="6.31701"
                           yFract="0.7484609"
                           z3="8.4368"
                           zFract="0.37969397"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20055"
                           xFract="0.4976955"
                           y3="4.19713"
                           yFract="0.49729028"
                           z3="6.3642"
                           zFract="0.28641764"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21763"
                           xFract="0.49971919"
                           y3="6.34252"
                           yFract="0.75148341"
                           z3="4.21401"
                           zFract="0.18964941"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11384"
                           xFract="0.25045498"
                           y3="6.31407"
                           yFract="0.74811256"
                           z3="6.37484"
                           zFract="0.28689649"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14742"
                           xFract="0.25443365"
                           y3="8.35489"
                           yFract="0.98991588"
                           z3="8.45173"
                           zFract="0.38036589"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.35974"
                           xFract="0.99049052"
                           y3="2.11913"
                           yFract="0.25108175"
                           z3="8.51347"
                           zFract="0.38314446"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12349"
                           xFract="0.25159834"
                           y3="8.41597"
                           yFract="0.99715284"
                           z3="4.2560"
                           zFract="0.19153915"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10941"
                           xFract="0.24993009"
                           y3="4.24544"
                           yFract="0.50301422"
                           z3="4.20921"
                           zFract="0.18943339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38154"
                           xFract="0.99307346"
                           y3="6.30655"
                           yFract="0.74722156"
                           z3="8.43565"
                           zFract="0.37964221"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32555"
                           xFract="0.74947275"
                           y3="2.11058"
                           yFract="0.25006872"
                           z3="6.34643"
                           zFract="0.28561791"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32027"
                           xFract="0.74884716"
                           y3="8.39217"
                           yFract="0.99433294"
                           z3="8.61245"
                           zFract="0.38759901"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25917"
                           xFract="0.504641"
                           y3="8.38865"
                           yFract="0.99391588"
                           z3="6.39067"
                           zFract="0.28760891"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33441"
                           xFract="0.75052251"
                           y3="0.0058"
                           yFract="0.0006872"
                           z3="4.1839"
                           zFract="0.18829433"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.41201"
                           xFract="0.99668365"
                           y3="4.2383"
                           yFract="0.50216825"
                           z3="6.40353"
                           zFract="0.28818767"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27179"
                           xFract="0.74310308"
                           y3="6.36729"
                           yFract="0.75441825"
                           z3="6.39817"
                           zFract="0.28794644"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33213"
                           xFract="0.75025237"
                           y3="4.25116"
                           yFract="0.50369194"
                           z3="4.21443"
                           zFract="0.18966832"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24152"
                           xFract="0.50254976"
                           y3="2.07107"
                           yFract="0.24538744"
                           z3="4.21627"
                           zFract="0.18975113"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41565"
                           xFract="0.99711493"
                           y3="6.3559"
                           yFract="0.75306872"
                           z3="4.23461"
                           zFract="0.19057651"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.43507"
                           xFract="0.99941588"
                           y3="2.09956"
                           yFract="0.24876303"
                           z3="4.24294"
                           zFract="0.1909514"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.35611"
                           xFract="0.51612678"
                           y3="2.08107"
                           yFract="0.24657227"
                           z3="8.45716"
                           zFract="0.38061026"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.40484"
                           xFract="0.99583412"
                           y3="8.4357"
                           yFract="0.99949052"
                           z3="6.39774"
                           zFract="0.28792709"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02647"
                           xFract="0.00313626"
                           y3="2.17052"
                           yFract="0.25717062"
                           z3="6.46544"
                           zFract="0.2909739"/>
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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="2.08021"
                           xFract="0.24647038"
                           y3="0.09675"
                           yFract="0.01146327"
                           z3="6.44536"
                           zFract="0.29007021"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.11627"
                           xFract="0.01377607"
                           y3="0.01456"
                           yFract="0.00172512"
                           z3="4.21767"
                           zFract="0.18981413"/>
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                           id="a48"
                           x3="-0.04375"
                           xFract="-0.00518365"
                           y3="-0.03731"
                           yFract="-0.00442062"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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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                           x3="2.12984"
                           xFract="0.25235071"
                           y3="2.17599"
                           yFract="0.25781872"
                           z3="9.99958"
                           zFract="0.4500261"/>
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                           x3="2.0539"
                           xFract="0.24335308"
                           y3="4.30159"
                           yFract="0.50966706"
                           z3="8.42767"
                           zFract="0.37928308"/>
                     <atom elementType="Ni"
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                           x3="6.35729"
                           xFract="0.75323341"
                           y3="4.24259"
                           yFract="0.50267654"
                           z3="8.45796"
                           zFract="0.38064626"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10759"
                           xFract="0.24971445"
                           y3="2.13677"
                           yFract="0.2531718"
                           z3="6.27289"
                           zFract="0.28230828"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.27387"
                           xFract="0.5063827"
                           y3="6.31798"
                           yFract="0.74857583"
                           z3="8.43821"
                           zFract="0.37975743"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.1998"
                           xFract="0.49760664"
                           y3="4.19667"
                           yFract="0.49723578"
                           z3="6.36644"
                           zFract="0.28651845"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21869"
                           xFract="0.49984479"
                           y3="6.34242"
                           yFract="0.75147156"
                           z3="4.21415"
                           zFract="0.18965572"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11342"
                           xFract="0.25040521"
                           y3="6.31376"
                           yFract="0.74807583"
                           z3="6.37664"
                           zFract="0.2869775"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14656"
                           xFract="0.25433175"
                           y3="8.35427"
                           yFract="0.98984242"
                           z3="8.45367"
                           zFract="0.3804532"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.35817"
                           xFract="0.9903045"
                           y3="2.11866"
                           yFract="0.25102607"
                           z3="8.51543"
                           zFract="0.38323267"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12371"
                           xFract="0.25162441"
                           y3="8.41581"
                           yFract="0.99713389"
                           z3="4.25672"
                           zFract="0.19157156"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10982"
                           xFract="0.24997867"
                           y3="4.24549"
                           yFract="0.50302014"
                           z3="4.21004"
                           zFract="0.18947075"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38228"
                           xFract="0.99316114"
                           y3="6.30622"
                           yFract="0.74718246"
                           z3="8.43852"
                           zFract="0.37977138"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32552"
                           xFract="0.74946919"
                           y3="2.11073"
                           yFract="0.25008649"
                           z3="6.34812"
                           zFract="0.28569397"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32012"
                           xFract="0.74882938"
                           y3="8.39289"
                           yFract="0.99441825"
                           z3="8.61508"
                           zFract="0.38771737"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25946"
                           xFract="0.50467536"
                           y3="8.38852"
                           yFract="0.99390047"
                           z3="6.39219"
                           zFract="0.28767732"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33477"
                           xFract="0.75056517"
                           y3="0.00538"
                           yFract="0.00063744"
                           z3="4.18448"
                           zFract="0.18832043"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.41145"
                           xFract="0.9966173"
                           y3="4.23757"
                           yFract="0.50208175"
                           z3="6.40537"
                           zFract="0.28827048"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27198"
                           xFract="0.74312559"
                           y3="6.36649"
                           yFract="0.75432346"
                           z3="6.39701"
                           zFract="0.28789424"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.33234"
                           xFract="0.75027725"
                           y3="4.25088"
                           yFract="0.50365877"
                           z3="4.21513"
                           zFract="0.18969982"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24122"
                           xFract="0.50251422"
                           y3="2.07152"
                           yFract="0.24544076"
                           z3="4.21695"
                           zFract="0.18978173"/>
                     <atom elementType="Zn"
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                           x3="8.41613"
                           xFract="0.9971718"
                           y3="6.35594"
                           yFract="0.75307346"
                           z3="4.23553"
                           zFract="0.19061791"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.4346"
                           xFract="0.99936019"
                           y3="2.09978"
                           yFract="0.2487891"
                           z3="4.24331"
                           zFract="0.19096805"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           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"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5160545"
                           y3="2.08192"
                           yFract="0.24667299"
                           z3="8.45994"
                           zFract="0.38073537"/>
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                           x3="8.40504"
                           xFract="0.99585782"
                           y3="8.43519"
                           yFract="0.99943009"
                           z3="6.3995"
                           zFract="0.2880063"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00307583"
                           y3="2.17051"
                           yFract="0.25716943"
                           z3="6.46648"
                           zFract="0.2910207"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07995"
                           xFract="0.24643957"
                           y3="0.0965"
                           yFract="0.01143365"
                           z3="6.44609"
                           zFract="0.29010306"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.01388507"
                           y3="0.01463"
                           yFract="0.00173341"
                           z3="4.21819"
                           zFract="0.18983753"/>
                     <atom elementType="O"
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                           xFract="-0.00517536"
                           y3="-0.0375"
                           yFract="-0.00444313"
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                           zFract="0.38670477"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2511327"
                           y3="2.13002"
                           yFract="0.25237204"
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                           zFract="0.19151485"/>
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                           xFract="0.23681398"
                           y3="2.01535"
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.12785"
                           xFract="0.25211493"
                           y3="2.17298"
                           yFract="0.25746209"
                           z3="10.00102"
                           zFract="0.45009091"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.05348"
                           xFract="0.24330332"
                           y3="4.30114"
                           yFract="0.50961374"
                           z3="8.43083"
                           zFract="0.37942529"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35663"
                           xFract="0.75315521"
                           y3="4.24295"
                           yFract="0.50271919"
                           z3="8.46006"
                           zFract="0.38074077"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10687"
                           xFract="0.24962915"
                           y3="2.13644"
                           yFract="0.2531327"
                           z3="6.2728"
                           zFract="0.28230423"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.27383"
                           xFract="0.50637796"
                           y3="6.31863"
                           yFract="0.74865284"
                           z3="8.43973"
                           zFract="0.37982583"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20049"
                           xFract="0.49768839"
                           y3="4.1958"
                           yFract="0.4971327"
                           z3="6.36814"
                           zFract="0.28659496"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21999"
                           xFract="0.49999882"
                           y3="6.34229"
                           yFract="0.75145616"
                           z3="4.21413"
                           zFract="0.18965482"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11272"
                           xFract="0.25032227"
                           y3="6.31369"
                           yFract="0.74806754"
                           z3="6.37827"
                           zFract="0.28705086"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14596"
                           xFract="0.25426066"
                           y3="8.35409"
                           yFract="0.98982109"
                           z3="8.45511"
                           zFract="0.380518"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.35614"
                           xFract="0.99006398"
                           y3="2.11814"
                           yFract="0.25096445"
                           z3="8.5172"
                           zFract="0.38331233"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12392"
                           xFract="0.25164929"
                           y3="8.41583"
                           yFract="0.99713626"
                           z3="4.25733"
                           zFract="0.19159901"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11033"
                           xFract="0.2500391"
                           y3="4.24543"
                           yFract="0.50301303"
                           z3="4.2108"
                           zFract="0.18950495"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38271"
                           xFract="0.99321209"
                           y3="6.30583"
                           yFract="0.74713626"
                           z3="8.44136"
                           zFract="0.37989919"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32545"
                           xFract="0.7494609"
                           y3="2.1111"
                           yFract="0.25013033"
                           z3="6.34865"
                           zFract="0.28571782"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31997"
                           xFract="0.74881161"
                           y3="8.39312"
                           yFract="0.9944455"
                           z3="8.61784"
                           zFract="0.38784158"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25953"
                           xFract="0.50468365"
                           y3="8.38829"
                           yFract="0.99387322"
                           z3="6.39361"
                           zFract="0.28774122"/>
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                           x3="6.3351"
                           xFract="0.75060427"
                           y3="0.00479"
                           yFract="0.00056754"
                           z3="4.18519"
                           zFract="0.18835239"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.41068"
                           xFract="0.99652607"
                           y3="4.23676"
                           yFract="0.50198578"
                           z3="6.40718"
                           zFract="0.28835194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27241"
                           xFract="0.74317654"
                           y3="6.36556"
                           yFract="0.75421327"
                           z3="6.39658"
                           zFract="0.28787489"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.33237"
                           xFract="0.75028081"
                           y3="4.25071"
                           yFract="0.50363863"
                           z3="4.2158"
                           zFract="0.18972997"/>
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                           id="a33"
                           x3="4.24093"
                           xFract="0.50247986"
                           y3="2.07207"
                           yFract="0.24550592"
                           z3="4.2181"
                           zFract="0.18983348"/>
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                           xFract="0.99719431"
                           y3="6.35583"
                           yFract="0.75306043"
                           z3="4.23613"
                           zFract="0.19064491"/>
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                           id="a35"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.43398"
                           xFract="0.99928673"
                           y3="2.09991"
                           yFract="0.2488045"
                           z3="4.24365"
                           zFract="0.19098335"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51595024"
                           y3="2.08242"
                           yFract="0.24673223"
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                           zFract="0.38085914"/>
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                           xFract="0.9958673"
                           y3="8.43432"
                           yFract="0.99932701"
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                           xFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.12498"
                           xFract="0.25177488"
                           y3="2.1684"
                           yFract="0.25691943"
                           z3="10.00464"
                           zFract="0.45025383"/>
                     <atom elementType="Ni"
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                           x3="2.05285"
                           xFract="0.24322867"
                           y3="4.30021"
                           yFract="0.50950355"
                           z3="8.43587"
                           zFract="0.37965212"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35526"
                           xFract="0.75299289"
                           y3="4.24412"
                           yFract="0.50285782"
                           z3="8.46367"
                           zFract="0.38090324"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1058"
                           xFract="0.24950237"
                           y3="2.13592"
                           yFract="0.25307109"
                           z3="6.2721"
                           zFract="0.28227273"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.27396"
                           xFract="0.50639336"
                           y3="6.31954"
                           yFract="0.74876066"
                           z3="8.44231"
                           zFract="0.37994194"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20246"
                           xFract="0.4979218"
                           y3="4.19414"
                           yFract="0.49693602"
                           z3="6.37067"
                           zFract="0.28670882"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22229"
                           xFract="0.50027133"
                           y3="6.34207"
                           yFract="0.75143009"
                           z3="4.2140"
                           zFract="0.18964896"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1114"
                           xFract="0.25016588"
                           y3="6.31371"
                           yFract="0.74806991"
                           z3="6.38087"
                           zFract="0.28716787"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14509"
                           xFract="0.25415758"
                           y3="8.35402"
                           yFract="0.9898128"
                           z3="8.45723"
                           zFract="0.38061341"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.35249"
                           xFract="0.98963152"
                           y3="2.11726"
                           yFract="0.25086019"
                           z3="8.52005"
                           zFract="0.38344059"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12424"
                           xFract="0.2516872"
                           y3="8.41597"
                           yFract="0.99715284"
                           z3="4.25828"
                           zFract="0.19164176"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11123"
                           xFract="0.25014573"
                           y3="4.24525"
                           yFract="0.50299171"
                           z3="4.21201"
                           zFract="0.18955941"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38325"
                           xFract="0.99327607"
                           y3="6.30514"
                           yFract="0.7470545"
                           z3="8.44608"
                           zFract="0.38011161"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.3253"
                           xFract="0.74944313"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="6.3489"
                           zFract="0.28572907"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3197"
                           xFract="0.74877962"
                           y3="8.39323"
                           yFract="0.99445853"
                           z3="8.6225"
                           zFract="0.38805131"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25953"
                           xFract="0.50468365"
                           y3="8.38786"
                           yFract="0.99382227"
                           z3="6.39594"
                           zFract="0.28784608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33563"
                           xFract="0.75066706"
                           y3="0.00371"
                           yFract="0.00043957"
                           z3="4.18644"
                           zFract="0.18840864"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.4093"
                           xFract="0.99636256"
                           y3="4.23538"
                           yFract="0.50182227"
                           z3="6.41017"
                           zFract="0.2884865"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27326"
                           xFract="0.74327725"
                           y3="6.36396"
                           yFract="0.7540237"
                           z3="6.39625"
                           zFract="0.28786004"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33231"
                           xFract="0.7502737"
                           y3="4.25051"
                           yFract="0.50361493"
                           z3="4.21692"
                           zFract="0.18978038"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24045"
                           xFract="0.50242299"
                           y3="2.07304"
                           yFract="0.24562085"
                           z3="4.22027"
                           zFract="0.18993114"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41647"
                           xFract="0.99721209"
                           y3="6.35557"
                           yFract="0.75302962"
                           z3="4.23697"
                           zFract="0.19068272"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.43285"
                           xFract="0.99915284"
                           y3="2.10006"
                           yFract="0.24882227"
                           z3="4.2442"
                           zFract="0.1910081"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.35299"
                           xFract="0.51575711"
                           y3="2.08306"
                           yFract="0.24680806"
                           z3="8.46724"
                           zFract="0.38106391"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.4052"
                           xFract="0.99587678"
                           y3="8.43267"
                           yFract="0.99913152"
                           z3="6.40229"
                           zFract="0.28813186"/>
                     <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="0.02397"
                           xFract="0.00284005"
                           y3="2.17133"
                           yFract="0.25726659"
                           z3="6.46703"
                           zFract="0.29104545"/>
                     <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="2.07915"
                           xFract="0.24634479"
                           y3="0.09543"
                           yFract="0.01130687"
                           z3="6.44778"
                           zFract="0.29017912"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.11866"
                           xFract="0.01405924"
                           y3="0.01393"
                           yFract="0.00165047"
                           z3="4.21826"
                           zFract="0.18984068"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.04341"
                           xFract="-0.00514336"
                           y3="-0.03676"
                           yFract="-0.00435545"
                           z3="8.59847"
                           zFract="0.38696985"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25122275"
                           y3="2.13002"
                           yFract="0.25237204"
                           z3="4.25395"
                           zFract="0.19144689"/>
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                           xFract="0.23701896"
                           y3="2.0131"
                           yFract="0.23851896"
                           z3="9.04693"
                           zFract="0.40715257"/>
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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="4.20407"
                           xFract="0.49811256"
                           y3="2.1980"
                           yFract="0.26042654"
                           z3="6.37994"
                           zFract="0.28712601"/>
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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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                           x3="6.35507"
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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="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
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                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
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                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
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                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a53" 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.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.12346"
                           xFract="0.25159479"
                           y3="2.16548"
                           yFract="0.25657346"
                           z3="10.00366"
                           zFract="0.45020972"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.05264"
                           xFract="0.24320379"
                           y3="4.29934"
                           yFract="0.50940047"
                           z3="8.43811"
                           zFract="0.37975293"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35433"
                           xFract="0.7528827"
                           y3="4.24543"
                           yFract="0.50301303"
                           z3="8.46641"
                           zFract="0.38102655"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10545"
                           xFract="0.2494609"
                           y3="2.13605"
                           yFract="0.25308649"
                           z3="6.27068"
                           zFract="0.28220882"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.27415"
                           xFract="0.50641588"
                           y3="6.31965"
                           yFract="0.7487737"
                           z3="8.4439"
                           zFract="0.3800135"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20276"
                           xFract="0.49795735"
                           y3="4.19422"
                           yFract="0.4969455"
                           z3="6.37209"
                           zFract="0.28677273"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22256"
                           xFract="0.50030332"
                           y3="6.34213"
                           yFract="0.7514372"
                           z3="4.21445"
                           zFract="0.18966922"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11147"
                           xFract="0.25017417"
                           y3="6.31354"
                           yFract="0.74804976"
                           z3="6.38181"
                           zFract="0.28721017"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14506"
                           xFract="0.25415403"
                           y3="8.35448"
                           yFract="0.9898673"
                           z3="8.45762"
                           zFract="0.38063096"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.35112"
                           xFract="0.98946919"
                           y3="2.11656"
                           yFract="0.25077725"
                           z3="8.52099"
                           zFract="0.3834829"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1244"
                           xFract="0.25170616"
                           y3="8.41606"
                           yFract="0.99716351"
                           z3="4.25857"
                           zFract="0.19165482"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11143"
                           xFract="0.25016943"
                           y3="4.24536"
                           yFract="0.50300474"
                           z3="4.21276"
                           zFract="0.18959316"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38301"
                           xFract="0.99324763"
                           y3="6.30448"
                           yFract="0.7469763"
                           z3="8.44868"
                           zFract="0.38022862"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32507"
                           xFract="0.74941588"
                           y3="2.11194"
                           yFract="0.25022986"
                           z3="6.34864"
                           zFract="0.28571737"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31964"
                           xFract="0.74877251"
                           y3="8.39269"
                           yFract="0.99439455"
                           z3="8.62521"
                           zFract="0.38817327"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2593"
                           xFract="0.5046564"
                           y3="8.38749"
                           yFract="0.99377844"
                           z3="6.3973"
                           zFract="0.28790729"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33566"
                           xFract="0.75067062"
                           y3="0.00349"
                           yFract="0.00041351"
                           z3="4.18794"
                           zFract="0.18847615"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.40856"
                           xFract="0.99627488"
                           y3="4.23504"
                           yFract="0.50178199"
                           z3="6.41189"
                           zFract="0.28856391"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.2741"
                           xFract="0.74337678"
                           y3="6.36309"
                           yFract="0.75392062"
                           z3="6.39754"
                           zFract="0.28791809"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33211"
                           xFract="0.75025"
                           y3="4.2503"
                           yFract="0.50359005"
                           z3="4.21735"
                           zFract="0.18979973"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24051"
                           xFract="0.50243009"
                           y3="2.07326"
                           yFract="0.24564692"
                           z3="4.22178"
                           zFract="0.1899991"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41664"
                           xFract="0.99723223"
                           y3="6.35504"
                           yFract="0.75296682"
                           z3="4.23714"
                           zFract="0.19069037"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.43215"
                           xFract="0.99906991"
                           y3="2.09988"
                           yFract="0.24880095"
                           z3="4.24448"
                           zFract="0.1910207"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.35231"
                           xFract="0.51567654"
                           y3="2.08267"
                           yFract="0.24676185"
                           z3="8.46939"
                           zFract="0.38116067"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.4046"
                           xFract="0.99580569"
                           y3="8.43156"
                           yFract="0.9990"
                           z3="6.40257"
                           zFract="0.28814446"/>
                     <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="0.02339"
                           xFract="0.00277133"
                           y3="2.17149"
                           yFract="0.25728555"
                           z3="6.4668"
                           zFract="0.2910351"/>
                     <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="2.07891"
                           xFract="0.24631635"
                           y3="0.09498"
                           yFract="0.01125355"
                           z3="6.4487"
                           zFract="0.29022052"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.01399645"
                           y3="0.01338"
                           yFract="0.00158531"
                           z3="4.21784"
                           zFract="0.18982178"/>
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                           id="a48"
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                           xFract="-0.00513981"
                           y3="-0.03624"
                           yFract="-0.00429384"
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                           zFract="0.38705581"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25123104"
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                           yFract="0.25237204"
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                           zFract="0.19141899"/>
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                           xFract="0.23706161"
                           y3="2.01284"
                           yFract="0.23848815"
                           z3="9.04995"
                           zFract="0.40728848"/>
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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="0.49800474"
                           y3="2.19713"
                           yFract="0.26032346"
                           z3="6.38093"
                           zFract="0.28717057"/>
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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="0.75295972"
                           y3="0.04079"
                           yFract="0.00483294"
                           z3="6.20267"
                           zFract="0.27914806"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48855569"
                           y3="8.41429"
                           yFract="0.99695379"
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                           xFract="0.50401422"
                           y3="0.01539"
                           yFract="0.00182346"
                           z3="8.61021"
                           zFract="0.3874982"/>
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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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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.49">
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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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                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="6.38218"
                           zFract="0.28722682"/>
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                           yFract="0.98990758"
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                           y3="4.25019"
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                     <bond atomRefs2="a20 a41" order="S"/>
                     <bond atomRefs2="a20 a68" order="S"/>
                     <bond atomRefs2="a20 a81" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a40" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
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                     <bond atomRefs2="a24 a66" order="S"/>
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                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
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                     <bond atomRefs2="a27 a76" order="S"/>
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                     <bond atomRefs2="a30 a67" order="S"/>
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                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
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                     <bond atomRefs2="a32 a80" order="S"/>
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                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12159"
                           xFract="0.25137322"
                           y3="2.16029"
                           yFract="0.25595853"
                           z3="10.00778"
                           zFract="0.45039514"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.05223"
                           xFract="0.24315521"
                           y3="4.29751"
                           yFract="0.50918365"
                           z3="8.44223"
                           zFract="0.37993834"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.35289"
                           xFract="0.75271209"
                           y3="4.24697"
                           yFract="0.5031955"
                           z3="8.47308"
                           zFract="0.38132673"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10479"
                           xFract="0.2493827"
                           y3="2.13648"
                           yFract="0.25313744"
                           z3="6.26758"
                           zFract="0.28206931"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.27416"
                           xFract="0.50641706"
                           y3="6.31963"
                           yFract="0.74877133"
                           z3="8.44768"
                           zFract="0.38018362"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20154"
                           xFract="0.4978128"
                           y3="4.19507"
                           yFract="0.49704621"
                           z3="6.37599"
                           zFract="0.28694824"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22196"
                           xFract="0.50023223"
                           y3="6.34241"
                           yFract="0.75147038"
                           z3="4.21644"
                           zFract="0.18975878"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11215"
                           xFract="0.25025474"
                           y3="6.31285"
                           yFract="0.74796801"
                           z3="6.38353"
                           zFract="0.28728758"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.14541"
                           xFract="0.2541955"
                           y3="8.35592"
                           yFract="0.99003791"
                           z3="8.45797"
                           zFract="0.38064671"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="8.35002"
                           xFract="0.98933886"
                           y3="2.11492"
                           yFract="0.25058294"
                           z3="8.52201"
                           zFract="0.3835288"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12451"
                           xFract="0.25171919"
                           y3="8.41607"
                           yFract="0.99716469"
                           z3="4.25888"
                           zFract="0.19166877"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11116"
                           xFract="0.25013744"
                           y3="4.24584"
                           yFract="0.50306161"
                           z3="4.21435"
                           zFract="0.18966472"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="8.38245"
                           xFract="0.99318128"
                           y3="6.30307"
                           yFract="0.74680924"
                           z3="8.45426"
                           zFract="0.38047975"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32418"
                           xFract="0.74931043"
                           y3="2.11167"
                           yFract="0.25019787"
                           z3="6.34929"
                           zFract="0.28574662"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31967"
                           xFract="0.74877607"
                           y3="8.39113"
                           yFract="0.99420972"
                           z3="8.63105"
                           zFract="0.38843609"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25862"
                           xFract="0.50457583"
                           y3="8.38642"
                           yFract="0.99365166"
                           z3="6.40059"
                           zFract="0.28805536"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33508"
                           xFract="0.7506019"
                           y3="0.00353"
                           yFract="0.00041825"
                           z3="4.19189"
                           zFract="0.18865392"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.40702"
                           xFract="0.99609242"
                           y3="4.23488"
                           yFract="0.50176303"
                           z3="6.41563"
                           zFract="0.28873222"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.27628"
                           xFract="0.74363507"
                           y3="6.36113"
                           yFract="0.75368839"
                           z3="6.40222"
                           zFract="0.28812871"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33147"
                           xFract="0.75017417"
                           y3="4.24997"
                           yFract="0.50355095"
                           z3="4.21816"
                           zFract="0.18983618"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24116"
                           xFract="0.50250711"
                           y3="2.0730"
                           yFract="0.24561611"
                           z3="4.22491"
                           zFract="0.19013996"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="8.41719"
                           xFract="0.99729739"
                           y3="6.35325"
                           yFract="0.75275474"
                           z3="4.23747"
                           zFract="0.19070522"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="8.43079"
                           xFract="0.99890877"
                           y3="2.09938"
                           yFract="0.24874171"
                           z3="4.24502"
                           zFract="0.191045"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.35193"
                           xFract="0.51563152"
                           y3="2.08083"
                           yFract="0.24654384"
                           z3="8.47321"
                           zFract="0.38133258"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="8.4027"
                           xFract="0.99558057"
                           y3="8.42913"
                           yFract="0.99871209"
                           z3="6.40281"
                           zFract="0.28815527"/>
                     <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="0.02276"
                           xFract="0.00269668"
                           y3="2.17146"
                           yFract="0.25728199"
                           z3="6.46631"
                           zFract="0.29101305"/>
                     <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="2.07819"
                           xFract="0.24623104"
                           y3="0.09419"
                           yFract="0.01115995"
                           z3="6.45041"
                           zFract="0.29029748"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.11599"
                           xFract="0.01374289"
                           y3="0.01198"
                           yFract="0.00141943"
                           z3="4.2169"
                           zFract="0.18977948"/>
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                           id="a48"
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                           xFract="-0.00518009"
                           y3="-0.03525"
                           yFract="-0.00417654"
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                           zFract="0.38722322"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25118365"
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                           yFract="0.25235545"
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                           y3="2.01174"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.49762085"
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                           yFract="0.26004147"
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                           zFract="0.28731413"/>
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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="0.00469076"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.48876066"
                           y3="8.41369"
                           yFract="0.9968827"
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                           xFract="0.50391825"
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                           yFract="0.00197749"
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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="0.75048578"
                           y3="2.12668"
                           yFract="0.2519763"
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                     <atom elementType="O"
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                           x3="6.35996"
                           xFract="0.75354976"
                           y3="2.24872"
                           yFract="0.26643602"
                           z3="8.48397"
                           zFract="0.38181683"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.0153045"
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                           yFract="0.74475474"
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                           zFract="0.2879514"/>
                     <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="2.26407"
                           xFract="0.26825474"
                           y3="4.12649"
                           yFract="0.48892062"
                           z3="6.41927"
                           zFract="0.28889604"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.03383"
                           xFract="0.00400829"
                           y3="4.21954"
                           yFract="0.4999455"
                           z3="4.25649"
                           zFract="0.19156121"/>
                     <atom elementType="O"
                           id="a68"
                           x3="8.42582"
                           xFract="0.99831991"
                           y3="4.22916"
                           yFract="0.50108531"
                           z3="8.67435"
                           zFract="0.39038479"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.13495"
                           xFract="0.25295616"
                           y3="6.31467"
                           yFract="0.74818365"
                           z3="4.38529"
                           zFract="0.19735779"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.11613"
                           xFract="0.2507263"
                           y3="6.30587"
                           yFract="0.747141"
                           z3="8.44811"
                           zFract="0.38020297"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a73"
                           x3="4.05973"
                           xFract="0.48101066"
                           y3="6.1750"
                           yFract="0.73163507"
                           z3="6.39008"
                           zFract="0.28758236"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a75"
                           x3="6.15161"
                           xFract="0.72886374"
                           y3="4.2001"
                           yFract="0.49764218"
                           z3="6.33648"
                           zFract="0.28517012"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.18048"
                           xFract="0.49531754"
                           y3="4.23698"
                           yFract="0.50201185"
                           z3="4.34477"
                           zFract="0.1955342"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.22681"
                           xFract="0.50080687"
                           y3="4.1786"
                           yFract="0.49509479"
                           z3="8.42033"
                           zFract="0.37895275"/>
                     <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="6.29541"
                           xFract="0.74590166"
                           y3="6.34649"
                           yFract="0.75195379"
                           z3="4.18978"
                           zFract="0.18855896"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.30047"
                           xFract="0.74650118"
                           y3="6.18669"
                           yFract="0.73302014"
                           z3="8.5198"
                           zFract="0.38342934"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a51" order="S"/>
                     <bond atomRefs2="a2 a71" order="S"/>
                     <bond atomRefs2="a2 a65" order="S"/>
                     <bond atomRefs2="a3 a68" order="S"/>
                     <bond atomRefs2="a3 a81" order="S"/>
                     <bond atomRefs2="a3 a61" order="S"/>
                     <bond atomRefs2="a3 a78" order="S"/>
                     <bond atomRefs2="a3 a75" order="S"/>
                     <bond atomRefs2="a4 a50" order="S"/>
                     <bond atomRefs2="a4 a65" order="S"/>
                     <bond atomRefs2="a4 a53" order="S"/>
                     <bond atomRefs2="a4 a43" order="S"/>
                     <bond atomRefs2="a4 a45" order="S"/>
                     <bond atomRefs2="a5 a81" order="S"/>
                     <bond atomRefs2="a5 a78" order="S"/>
                     <bond atomRefs2="a5 a73" order="S"/>
                     <bond atomRefs2="a5 a71" order="S"/>
                     <bond atomRefs2="a6 a59" order="S"/>
                     <bond atomRefs2="a6 a54" order="S"/>
                     <bond atomRefs2="a6 a52" order="S"/>
                     <bond atomRefs2="a6 a60" order="S"/>
                     <bond atomRefs2="a6 a74" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a46" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a59" order="S"/>
                     <bond atomRefs2="a8 a54" order="S"/>
                     <bond atomRefs2="a8 a56" order="S"/>
                     <bond atomRefs2="a9 a65" order="S"/>
                     <bond atomRefs2="a9 a53" order="S"/>
                     <bond atomRefs2="a9 a73" order="S"/>
                     <bond atomRefs2="a9 a77" order="S"/>
                     <bond atomRefs2="a9 a78" order="S"/>
                     <bond atomRefs2="a9 a75" order="S"/>
                     <bond atomRefs2="a10 a80" order="S"/>
                     <bond atomRefs2="a10 a72" order="S"/>
                     <bond atomRefs2="a10 a57" order="S"/>
                     <bond atomRefs2="a10 a70" order="S"/>
                     <bond atomRefs2="a10 a77" order="S"/>
                     <bond atomRefs2="a11 a71" order="S"/>
                     <bond atomRefs2="a11 a63" order="S"/>
                     <bond atomRefs2="a11 a70" order="S"/>
                     <bond atomRefs2="a11 a73" order="S"/>
                     <bond atomRefs2="a12 a71" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a61" order="S"/>
                     <bond atomRefs2="a13 a68" order="S"/>
                     <bond atomRefs2="a14 a69" order="S"/>
                     <bond atomRefs2="a14 a64" order="S"/>
                     <bond atomRefs2="a14 a66" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a76" order="S"/>
                     <bond atomRefs2="a15 a79" order="S"/>
                     <bond atomRefs2="a15 a74" order="S"/>
                     <bond atomRefs2="a15 a72" order="S"/>
                     <bond atomRefs2="a15 a80" order="S"/>
                     <bond atomRefs2="a16 a57" order="S"/>
                     <bond atomRefs2="a16 a70" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a56" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a65" order="S"/>
                     <bond atomRefs2="a20 a41" order="S"/>
                     <bond atomRefs2="a20 a68" order="S"/>
                     <bond atomRefs2="a20 a81" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a40" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a29 a81" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a80" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a53" 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">0.001 0.004 0.012 0.010 0.005 0.001 0.000 0.005 -0.002 0.002 0.012 0.002 -0.000 0.000 0.001 -0.000 0.000 0.002 0.000 0.001 0.003 0.005 0.003 0.000 0.001 0.003 -0.003 0.002 0.000 0.006 0.002 -0.001 0.004 0.005 0.004 -0.001 0.003 -0.002 0.007 0.009 0.002 0.005 0.003 0.003 0.009 0.008 0.004 -0.001 0.000 0.006 0.005 0.002 0.006 0.010 -0.001 0.006 0.005 0.003 0.008 0.003 0.002 -0.000 0.000 -0.003 0.016 -0.001 -0.001 0.005 -0.001 0.007 0.010 -0.001 0.013 0.003 0.008 0.002 0.006 0.012 0.005 0.003 0.006</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.016 0.007 0.022 0.010 -0.000 -0.004 0.006 -0.004 0.005 0.003 0.001 0.000 0.000 0.002 -0.000 0.002 0.002 0.001 0.002 0.005 0.000 0.004 0.001 0.001 0.002 0.002 -0.001 0.001 0.004 0.001 -0.000 0.006 0.006 0.007 0.000 0.001 0.000 0.006 0.008 0.000 0.034 0.029 0.024 0.093 0.114 0.044 -0.021 0.007 0.105 0.023 0.010 0.061 0.133 -0.086 0.085 0.034 0.001 0.115 0.020 -0.005 -0.047 -0.015 -0.101 0.207 -0.038 -0.087 0.053 -0.014 0.041 0.134 -0.011 0.139 -0.023 0.092 0.012 0.036 0.123 0.062 0.020 0.081</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.331 0.825 1.460 1.442 1.508 1.254 1.408 0.398 1.454 1.034 0.000 0.000 0.000 0.000 -0.000 0.001 0.001 0.000 0.001 0.002 -0.252 -0.446 -0.001 -0.183 -0.400 0.240 -0.240 0.181 -0.469 -0.417 -0.002 0.007 0.006 0.009 0.002 -0.005 0.001 0.005 0.004 -0.004 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">0.002 1.350 0.844 1.492 1.457 1.508 1.250 1.419 0.392 1.462 1.049 0.003 0.000 0.001 0.003 -0.001 0.002 0.005 0.001 0.004 0.009 -0.246 -0.440 0.001 -0.181 -0.395 0.240 -0.239 0.182 -0.459 -0.415 -0.004 0.017 0.017 0.020 0.001 -0.002 -0.000 0.017 0.021 -0.002 0.039 0.032 0.027 0.101 0.123 0.048 -0.022 0.007 0.110 0.028 0.012 0.067 0.143 -0.087 0.091 0.039 0.003 0.123 0.023 -0.003 -0.047 -0.015 -0.104 0.224 -0.039 -0.088 0.058 -0.014 0.048 0.144 -0.012 0.152 -0.020 0.100 0.014 0.042 0.135 0.066 0.024 0.087</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.287</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.608</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.153</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.048</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.14141121</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.13107937</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.13624529</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.8163</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3650471E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="2.12159"
                        xFract="0.25137322"
                        y3="2.16029"
                        yFract="0.25595853"
                        z3="10.00778"
                        zFract="0.45039514"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.05223"
                        xFract="0.24315521"
                        y3="4.29751"
                        yFract="0.50918365"
                        z3="8.44223"
                        zFract="0.37993834"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.35289"
                        xFract="0.75271209"
                        y3="4.24697"
                        yFract="0.5031955"
                        z3="8.47308"
                        zFract="0.38132673"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.10479"
                        xFract="0.2493827"
                        y3="2.13648"
                        yFract="0.25313744"
                        z3="6.26758"
                        zFract="0.28206931"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.27416"
                        xFract="0.50641706"
                        y3="6.31963"
                        yFract="0.74877133"
                        z3="8.44768"
                        zFract="0.38018362"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.20154"
                        xFract="0.4978128"
                        y3="4.19507"
                        yFract="0.49704621"
                        z3="6.37599"
                        zFract="0.28694824"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.22196"
                        xFract="0.50023223"
                        y3="6.34241"
                        yFract="0.75147038"
                        z3="4.21644"
                        zFract="0.18975878"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.11215"
                        xFract="0.25025474"
                        y3="6.31285"
                        yFract="0.74796801"
                        z3="6.38353"
                        zFract="0.28728758"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.14541"
                        xFract="0.2541955"
                        y3="8.35592"
                        yFract="0.99003791"
                        z3="8.45797"
                        zFract="0.38064671"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="8.35002"
                        xFract="0.98933886"
                        y3="2.11492"
                        yFract="0.25058294"
                        z3="8.52201"
                        zFract="0.3835288"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.12451"
                        xFract="0.25171919"
                        y3="8.41607"
                        yFract="0.99716469"
                        z3="4.25888"
                        zFract="0.19166877"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.11116"
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                  <bond atomRefs2="a40 a78" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
               </bondArray>
               <formula concise="HCu10Mg10Ni10O40Zn10">
                  <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
