<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-26T21:11:58.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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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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                  <bond atomRefs2="a37 a76" order="S"/>
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                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
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                  <bond atomRefs2="a40 a69" order="S"/>
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                  <bond atomRefs2="a41 a73" order="S"/>
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               </bondArray>
               <formula concise="HCu10Mg10Ni10O40Zn10">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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            </module>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.20355"
                           xFract="0.49805095"
                           y3="4.21836"
                           yFract="0.49980569"
                           z3="9.41675"
                           zFract="0.42379613"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21638"
                           xFract="0.49957109"
                           y3="6.40018"
                           yFract="0.75831517"
                           z3="8.43241"
                           zFract="0.3794964"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00683"
                           xFract="0.00080924"
                           y3="4.21804"
                           yFract="0.49976777"
                           z3="6.33501"
                           zFract="0.28510396"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22179"
                           xFract="0.50021209"
                           y3="0.00224"
                           yFract="0.0002654"
                           z3="6.34886"
                           zFract="0.28572727"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32436"
                           xFract="0.74933175"
                           y3="0.00329"
                           yFract="0.00038981"
                           z3="8.43369"
                           zFract="0.37955401"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22251"
                           xFract="0.50029739"
                           y3="2.10391"
                           yFract="0.24927844"
                           z3="4.2223"
                           zFract="0.1900225"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33018"
                           xFract="0.75002133"
                           y3="4.21999"
                           yFract="0.49999882"
                           z3="4.20714"
                           zFract="0.18934023"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11052"
                           xFract="0.25006161"
                           y3="6.32829"
                           yFract="0.74979739"
                           z3="6.33633"
                           zFract="0.28516337"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32574"
                           xFract="0.74949526"
                           y3="6.34216"
                           yFract="0.75144076"
                           z3="6.32257"
                           zFract="0.2845441"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00527"
                           xFract="0.00062441"
                           y3="6.32953"
                           yFract="0.74994431"
                           z3="8.41479"
                           zFract="0.37870342"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.12393"
                           xFract="0.25165047"
                           y3="0.00269"
                           yFract="0.00031872"
                           z3="8.41449"
                           zFract="0.37868992"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.38312"
                           xFract="0.75629384"
                           y3="4.2174"
                           yFract="0.49969194"
                           z3="8.40576"
                           zFract="0.37829703"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00198"
                           xFract="0.0002346"
                           y3="6.32987"
                           yFract="0.7499846"
                           z3="4.2192"
                           zFract="0.18988299"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00507"
                           xFract="0.00060071"
                           y3="2.11033"
                           yFract="0.2500391"
                           z3="8.41586"
                           zFract="0.37875158"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32533"
                           xFract="0.74944668"
                           y3="2.09794"
                           yFract="0.24857109"
                           z3="6.32521"
                           zFract="0.28466292"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11035"
                           xFract="0.25004147"
                           y3="2.11258"
                           yFract="0.25030569"
                           z3="6.34344"
                           zFract="0.28548335"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2158"
                           xFract="0.49950237"
                           y3="2.04422"
                           yFract="0.24220616"
                           z3="8.45934"
                           zFract="0.38070837"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.04626"
                           xFract="0.24244787"
                           y3="4.21663"
                           yFract="0.49960071"
                           z3="8.46612"
                           zFract="0.3810135"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32673"
                           xFract="0.74961256"
                           y3="-0.00009"
                           yFract="-0.00001066"
                           z3="4.21496"
                           zFract="0.18969217"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00326"
                           xFract="-0.00038626"
                           y3="0.00123"
                           yFract="0.00014573"
                           z3="6.33612"
                           zFract="0.28515392"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22001"
                           xFract="0.50000118"
                           y3="6.33666"
                           yFract="0.7507891"
                           z3="4.21938"
                           zFract="0.18989109"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1148"
                           xFract="0.25056872"
                           y3="-0.00147"
                           yFract="-0.00017417"
                           z3="4.21309"
                           zFract="0.18960801"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00124"
                           xFract="-0.00014692"
                           y3="2.1089"
                           yFract="0.24986967"
                           z3="4.22604"
                           zFract="0.19019082"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10959"
                           xFract="0.24995142"
                           y3="4.22143"
                           yFract="0.50016943"
                           z3="4.21674"
                           zFract="0.18977228"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.2076"
                           xFract="0.49853081"
                           y3="4.21409"
                           yFract="0.49929976"
                           z3="6.26988"
                           zFract="0.28217282"/>
                     <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="-0.0281"
                           xFract="-0.00332938"
                           y3="2.1364"
                           yFract="0.25312796"
                           z3="6.34043"
                           zFract="0.28534788"/>
                     <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="2.13519"
                           xFract="0.2529846"
                           y3="-0.02029"
                           yFract="-0.00240403"
                           z3="6.34339"
                           zFract="0.2854811"/>
                     <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="0.00118"
                           xFract="0.00013981"
                           y3="-0.01263"
                           yFract="-0.00149645"
                           z3="4.22837"
                           zFract="0.19029568"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00767"
                           xFract="0.00090877"
                           y3="-0.0013"
                           yFract="-0.00015403"
                           z3="8.46574"
                           zFract="0.3809964"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.12612"
                           xFract="0.25190995"
                           y3="2.11235"
                           yFract="0.25027844"
                           z3="4.21449"
                           zFract="0.18967102"/>
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                           xFract="0.25081043"
                           y3="2.10578"
                           yFract="0.2495"
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                           zFract="0.38059406"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50296682"
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                           yFract="0.2500782"
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                           zFract="0.28251845"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.0000"
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                           xFract="0.75025118"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.49846209"
                           y3="4.2187"
                           yFract="0.49984597"
                           z3="9.42154"
                           zFract="0.4240117"/>
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                           xFract="0.49966114"
                           y3="6.38541"
                           yFract="0.75656517"
                           z3="8.43392"
                           zFract="0.37956436"/>
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                           xFract="0.00063863"
                           y3="4.21845"
                           yFract="0.49981635"
                           z3="6.33387"
                           zFract="0.28505266"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22142"
                           xFract="0.50016825"
                           y3="0.00177"
                           yFract="0.00020972"
                           z3="6.3448"
                           zFract="0.28554455"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.32554"
                           xFract="0.74947156"
                           y3="0.00259"
                           yFract="0.00030687"
                           z3="8.43493"
                           zFract="0.37960981"/>
                     <atom elementType="Ni"
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                           x3="4.22198"
                           xFract="0.5002346"
                           y3="2.10519"
                           yFract="0.24943009"
                           z3="4.22178"
                           zFract="0.1899991"/>
                     <atom elementType="Ni"
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                           x3="6.33014"
                           xFract="0.75001659"
                           y3="4.21999"
                           yFract="0.49999882"
                           z3="4.2098"
                           zFract="0.18945995"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11041"
                           xFract="0.25004858"
                           y3="6.32865"
                           yFract="0.74984005"
                           z3="6.33491"
                           zFract="0.28509946"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32663"
                           xFract="0.74960071"
                           y3="6.3396"
                           yFract="0.75113744"
                           z3="6.32405"
                           zFract="0.28461071"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00416"
                           xFract="0.00049289"
                           y3="6.32963"
                           yFract="0.74995616"
                           z3="8.42001"
                           zFract="0.37893834"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.12099"
                           xFract="0.25130213"
                           y3="0.00213"
                           yFract="0.00025237"
                           z3="8.41977"
                           zFract="0.37892754"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.37194"
                           xFract="0.75496919"
                           y3="4.21794"
                           yFract="0.49975592"
                           z3="8.41288"
                           zFract="0.37861746"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00156"
                           xFract="0.00018483"
                           y3="6.3299"
                           yFract="0.74998815"
                           z3="4.21933"
                           zFract="0.18988884"/>
                     <atom elementType="Mg"
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                           x3="0.00401"
                           xFract="0.00047512"
                           y3="2.11026"
                           yFract="0.25003081"
                           z3="8.42086"
                           zFract="0.3789766"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32631"
                           xFract="0.7495628"
                           y3="2.10048"
                           yFract="0.24887204"
                           z3="6.32613"
                           zFract="0.28470432"/>
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                           x3="2.11028"
                           xFract="0.25003318"
                           y3="2.11203"
                           yFract="0.25024052"
                           z3="6.34052"
                           zFract="0.28535194"/>
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                           id="a23"
                           x3="4.21669"
                           xFract="0.49960782"
                           y3="2.05806"
                           yFract="0.24384597"
                           z3="8.45519"
                           zFract="0.3805216"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.05968"
                           xFract="0.24403791"
                           y3="4.21734"
                           yFract="0.49968483"
                           z3="8.46054"
                           zFract="0.38076238"/>
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                           id="a28"
                           x3="6.32741"
                           xFract="0.74969313"
                           y3="-0.00007"
                           yFract="-0.00000829"
                           z3="4.21598"
                           zFract="0.18973807"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00257"
                           xFract="-0.0003045"
                           y3="0.00097"
                           yFract="0.00011493"
                           z3="6.33475"
                           zFract="0.28509226"/>
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                           id="a30"
                           x3="4.22001"
                           xFract="0.50000118"
                           y3="6.33526"
                           yFract="0.75062322"
                           z3="4.21947"
                           zFract="0.18989514"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11379"
                           xFract="0.25044905"
                           y3="-0.00116"
                           yFract="-0.00013744"
                           z3="4.2145"
                           zFract="0.18967147"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00098"
                           xFract="-0.00011611"
                           y3="2.10913"
                           yFract="0.24989692"
                           z3="4.22472"
                           zFract="0.19013141"/>
                     <atom elementType="Zn"
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                           xFract="0.24996209"
                           y3="4.22113"
                           yFract="0.50013389"
                           z3="4.21739"
                           zFract="0.18980153"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="0.2500"
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                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
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                     <bond atomRefs2="a40 a69" order="S"/>
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                     <bond atomRefs2="a41 a65" 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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.18331"
                           xFract="0.49565284"
                           y3="4.21485"
                           yFract="0.49938981"
                           z3="9.50811"
                           zFract="0.42790774"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21462"
                           xFract="0.49936256"
                           y3="6.45554"
                           yFract="0.76487441"
                           z3="8.42696"
                           zFract="0.37925113"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01086"
                           xFract="0.00128673"
                           y3="4.21701"
                           yFract="0.49964573"
                           z3="6.33873"
                           zFract="0.28527138"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22314"
                           xFract="0.50037204"
                           y3="0.00479"
                           yFract="0.00056754"
                           z3="6.36353"
                           zFract="0.28638749"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32259"
                           xFract="0.74912204"
                           y3="0.0063"
                           yFract="0.00074645"
                           z3="8.42935"
                           zFract="0.37935869"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22514"
                           xFract="0.500609"
                           y3="2.09805"
                           yFract="0.24858412"
                           z3="4.22323"
                           zFract="0.19006436"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33172"
                           xFract="0.75020379"
                           y3="4.22018"
                           yFract="0.50002133"
                           z3="4.19813"
                           zFract="0.18893474"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11099"
                           xFract="0.2501173"
                           y3="6.32652"
                           yFract="0.74958768"
                           z3="6.34277"
                           zFract="0.2854532"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32115"
                           xFract="0.74895142"
                           y3="6.35142"
                           yFract="0.75253791"
                           z3="6.31769"
                           zFract="0.28432448"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00935"
                           xFract="0.00110782"
                           y3="6.33113"
                           yFract="0.75013389"
                           z3="8.39257"
                           zFract="0.37770342"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13355"
                           xFract="0.25279028"
                           y3="0.00485"
                           yFract="0.00057464"
                           z3="8.39263"
                           zFract="0.37770612"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.42373"
                           xFract="0.76110545"
                           y3="4.21535"
                           yFract="0.49944905"
                           z3="8.37607"
                           zFract="0.37696085"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0035"
                           xFract="0.00041469"
                           y3="6.32936"
                           yFract="0.74992417"
                           z3="4.21954"
                           zFract="0.18989829"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00881"
                           xFract="0.00104384"
                           y3="2.10864"
                           yFract="0.24983886"
                           z3="8.39536"
                           zFract="0.37782898"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32026"
                           xFract="0.74884597"
                           y3="2.08871"
                           yFract="0.24747749"
                           z3="6.3223"
                           zFract="0.28453195"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11126"
                           xFract="0.25014929"
                           y3="2.11495"
                           yFract="0.25058649"
                           z3="6.35588"
                           zFract="0.2860432"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21334"
                           xFract="0.4992109"
                           y3="1.9901"
                           yFract="0.23579384"
                           z3="8.4757"
                           zFract="0.38144464"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.99229"
                           xFract="0.23605332"
                           y3="4.21342"
                           yFract="0.49922038"
                           z3="8.48941"
                           zFract="0.38206166"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32376"
                           xFract="0.74926066"
                           y3="-0.00054"
                           yFract="-0.00006398"
                           z3="4.21062"
                           zFract="0.18949685"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00574"
                           xFract="-0.00068009"
                           y3="0.00212"
                           yFract="0.00025118"
                           z3="6.34326"
                           zFract="0.28547525"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22042"
                           xFract="0.50004976"
                           y3="6.34355"
                           yFract="0.75160545"
                           z3="4.21949"
                           zFract="0.18989604"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11908"
                           xFract="0.25107583"
                           y3="-0.00275"
                           yFract="-0.00032583"
                           z3="4.20791"
                           zFract="0.18937489"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00226"
                           xFract="-0.00026777"
                           y3="2.10799"
                           yFract="0.24976185"
                           z3="4.23239"
                           zFract="0.1904766"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10814"
                           xFract="0.24977962"
                           y3="4.22261"
                           yFract="0.50030924"
                           z3="4.21179"
                           zFract="0.1895495"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.19705"
                           xFract="0.49728081"
                           y3="4.20854"
                           yFract="0.49864218"
                           z3="6.22525"
                           zFract="0.28016427"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.05357"
                           xFract="-0.00634716"
                           y3="2.16067"
                           yFract="0.25600355"
                           z3="6.34908"
                           zFract="0.28573717"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.15871"
                           xFract="0.25577133"
                           y3="-0.0386"
                           yFract="-0.00457346"
                           z3="6.35513"
                           zFract="0.28600945"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00021445"
                           y3="-0.02244"
                           yFract="-0.00265877"
                           z3="4.2377"
                           zFract="0.19071557"/>
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                           xFract="0.00171209"
                           y3="-0.00255"
                           yFract="-0.00030213"
                           z3="8.48764"
                           zFract="0.381982"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25341943"
                           y3="2.11417"
                           yFract="0.25049408"
                           z3="4.21065"
                           zFract="0.1894982"/>
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                           xFract="0.25178673"
                           y3="2.10258"
                           yFract="0.24912085"
                           z3="8.47222"
                           zFract="0.38128803"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.26698"
                           xFract="0.50556635"
                           y3="2.11087"
                           yFract="0.25010308"
                           z3="6.23202"
                           zFract="0.28046895"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.744391"
                           y3="-0.00276"
                           yFract="-0.00032701"
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                           zFract="0.28554275"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.17894"
                           xFract="0.49513507"
                           y3="4.21436"
                           yFract="0.49933175"
                           z3="9.51832"
                           zFract="0.42836724"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2162"
                           xFract="0.49954976"
                           y3="6.45731"
                           yFract="0.76508412"
                           z3="8.42729"
                           zFract="0.37926598"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0095"
                           xFract="0.00112559"
                           y3="4.2176"
                           yFract="0.49971564"
                           z3="6.33846"
                           zFract="0.28525923"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22313"
                           xFract="0.50037085"
                           y3="0.00601"
                           yFract="0.00071209"
                           z3="6.36365"
                           zFract="0.28639289"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32551"
                           xFract="0.74946801"
                           y3="0.00706"
                           yFract="0.00083649"
                           z3="8.42947"
                           zFract="0.37936409"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2261"
                           xFract="0.50072275"
                           y3="2.09654"
                           yFract="0.24840521"
                           z3="4.2215"
                           zFract="0.1899865"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33338"
                           xFract="0.75040047"
                           y3="4.22042"
                           yFract="0.50004976"
                           z3="4.19886"
                           zFract="0.1889676"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11133"
                           xFract="0.25015758"
                           y3="6.32572"
                           yFract="0.74949289"
                           z3="6.34468"
                           zFract="0.28553915"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31921"
                           xFract="0.74872156"
                           y3="6.35159"
                           yFract="0.75255806"
                           z3="6.31827"
                           zFract="0.28435059"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00956"
                           xFract="0.0011327"
                           y3="6.33345"
                           yFract="0.75040877"
                           z3="8.38802"
                           zFract="0.37749865"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.13258"
                           xFract="0.25267536"
                           y3="0.00515"
                           yFract="0.00061019"
                           z3="8.38899"
                           zFract="0.3775423"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.42412"
                           xFract="0.76115166"
                           y3="4.2153"
                           yFract="0.49944313"
                           z3="8.37079"
                           zFract="0.37672322"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00352"
                           xFract="0.00041706"
                           y3="6.32888"
                           yFract="0.7498673"
                           z3="4.22053"
                           zFract="0.18994284"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00883"
                           xFract="0.00104621"
                           y3="2.10631"
                           yFract="0.2495628"
                           z3="8.39215"
                           zFract="0.37768452"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.31826"
                           xFract="0.748609"
                           y3="2.08839"
                           yFract="0.24743957"
                           z3="6.32265"
                           zFract="0.2845477"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11232"
                           xFract="0.25027488"
                           y3="2.11584"
                           yFract="0.25069194"
                           z3="6.35881"
                           zFract="0.28617507"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21437"
                           xFract="0.49933294"
                           y3="1.9828"
                           yFract="0.23492891"
                           z3="8.47932"
                           zFract="0.38160756"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98268"
                           xFract="0.23491469"
                           y3="4.21251"
                           yFract="0.49911256"
                           z3="8.49526"
                           zFract="0.38232493"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32307"
                           xFract="0.74917891"
                           y3="-0.00097"
                           yFract="-0.00011493"
                           z3="4.20967"
                           zFract="0.1894541"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00593"
                           xFract="-0.00070261"
                           y3="0.00206"
                           yFract="0.00024408"
                           z3="6.3460"
                           zFract="0.28559856"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22084"
                           xFract="0.50009953"
                           y3="6.34606"
                           yFract="0.75190284"
                           z3="4.22018"
                           zFract="0.18992709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11994"
                           xFract="0.25117773"
                           y3="-0.00301"
                           yFract="-0.00035664"
                           z3="4.20771"
                           zFract="0.18936589"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00242"
                           xFract="-0.00028673"
                           y3="2.10776"
                           yFract="0.2497346"
                           z3="4.23466"
                           zFract="0.19057876"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10677"
                           xFract="0.2496173"
                           y3="4.22268"
                           yFract="0.50031754"
                           z3="4.20837"
                           zFract="0.18939559"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.19545"
                           xFract="0.49709123"
                           y3="4.2074"
                           yFract="0.49850711"
                           z3="6.22222"
                           zFract="0.2800279"/>
                     <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="-0.05927"
                           xFract="-0.00702251"
                           y3="2.16666"
                           yFract="0.25671327"
                           z3="6.34959"
                           zFract="0.28576013"/>
                     <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="2.16505"
                           xFract="0.25652251"
                           y3="-0.04303"
                           yFract="-0.00509834"
                           z3="6.35669"
                           zFract="0.28607966"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.00152"
                           xFract="0.00018009"
                           y3="-0.02314"
                           yFract="-0.00274171"
                           z3="4.24144"
                           zFract="0.19088389"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01601"
                           xFract="0.00189692"
                           y3="-0.0029"
                           yFract="-0.0003436"
                           z3="8.49094"
                           zFract="0.38213051"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2535391"
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                           yFract="0.25051066"
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                           zFract="0.1895045"/>
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                           xFract="0.2521955"
                           y3="2.10196"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.24996682"
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                           zFract="0.28002565"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.9">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.49404621"
                           y3="4.21353"
                           yFract="0.49923341"
                           z3="9.53471"
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                           xFract="0.50016114"
                           y3="6.45107"
                           yFract="0.76434479"
                           z3="8.42941"
                           zFract="0.37936139"/>
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                           x3="0.00451"
                           xFract="0.00053436"
                           y3="4.2196"
                           yFract="0.49995261"
                           z3="6.33684"
                           zFract="0.28518632"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22282"
                           xFract="0.50033412"
                           y3="0.00915"
                           yFract="0.00108412"
                           z3="6.36094"
                           zFract="0.28627093"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.33476"
                           xFract="0.75056398"
                           y3="0.00873"
                           yFract="0.00103436"
                           z3="8.43076"
                           zFract="0.37942214"/>
                     <atom elementType="Ni"
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                           x3="4.22846"
                           xFract="0.50100237"
                           y3="2.09319"
                           yFract="0.24800829"
                           z3="4.21608"
                           zFract="0.18974257"/>
                     <atom elementType="Ni"
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                           x3="6.33811"
                           xFract="0.7509609"
                           y3="4.22109"
                           yFract="0.50012915"
                           z3="4.20295"
                           zFract="0.18915167"/>
                     <atom elementType="Ni"
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                           x3="2.11226"
                           xFract="0.25026777"
                           y3="6.32368"
                           yFract="0.74925118"
                           z3="6.34909"
                           zFract="0.28573762"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31431"
                           xFract="0.748141"
                           y3="6.35018"
                           yFract="0.752391"
                           z3="6.32105"
                           zFract="0.2844757"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00933"
                           xFract="0.00110545"
                           y3="6.34019"
                           yFract="0.75120735"
                           z3="8.37889"
                           zFract="0.37708776"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.12761"
                           xFract="0.25208649"
                           y3="0.00562"
                           yFract="0.00066588"
                           z3="8.38254"
                           zFract="0.37725203"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.41672"
                           xFract="0.76027488"
                           y3="4.21556"
                           yFract="0.49947393"
                           z3="8.36102"
                           zFract="0.37628353"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00327"
                           xFract="0.00038744"
                           y3="6.32752"
                           yFract="0.74970616"
                           z3="4.22346"
                           zFract="0.19007471"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00809"
                           xFract="0.00095853"
                           y3="2.09958"
                           yFract="0.2487654"
                           z3="8.38672"
                           zFract="0.37744014"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31324"
                           xFract="0.74801422"
                           y3="2.08937"
                           yFract="0.24755569"
                           z3="6.32434"
                           zFract="0.28462376"/>
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                           id="a22"
                           x3="2.11532"
                           xFract="0.25063033"
                           y3="2.11802"
                           yFract="0.25095024"
                           z3="6.36507"
                           zFract="0.2864568"/>
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                           id="a23"
                           x3="4.21803"
                           xFract="0.49976659"
                           y3="1.97208"
                           yFract="0.23365877"
                           z3="8.48681"
                           zFract="0.38194464"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96495"
                           xFract="0.23281398"
                           y3="4.21043"
                           yFract="0.49886611"
                           z3="8.50805"
                           zFract="0.38290054"/>
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                           id="a28"
                           x3="6.3216"
                           xFract="0.74900474"
                           y3="-0.00218"
                           yFract="-0.00025829"
                           z3="4.2077"
                           zFract="0.18936544"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00598"
                           xFract="-0.00070853"
                           y3="0.00167"
                           yFract="0.00019787"
                           z3="6.35284"
                           zFract="0.28590639"/>
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                           id="a30"
                           x3="4.22206"
                           xFract="0.50024408"
                           y3="6.35221"
                           yFract="0.75263152"
                           z3="4.22226"
                           zFract="0.1900207"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.12164"
                           xFract="0.25137915"
                           y3="-0.00354"
                           yFract="-0.00041943"
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                           zFract="0.18938839"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00031991"
                           y3="2.10729"
                           yFract="0.24967891"
                           z3="4.24017"
                           zFract="0.19082673"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.24916351"
                           y3="4.22263"
                           yFract="0.50031161"
                           z3="4.19904"
                           zFract="0.1889757"/>
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                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a37 a77" order="S"/>
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                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
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                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.13735"
                           xFract="0.49020735"
                           y3="4.20787"
                           yFract="0.4985628"
                           z3="9.60721"
                           zFract="0.43236769"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23851"
                           xFract="0.50219313"
                           y3="6.42068"
                           yFract="0.76074408"
                           z3="8.44183"
                           zFract="0.37992034"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00959"
                           xFract="-0.00113626"
                           y3="4.22473"
                           yFract="0.50056043"
                           z3="6.33745"
                           zFract="0.28521377"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22173"
                           xFract="0.50020498"
                           y3="0.01501"
                           yFract="0.00177844"
                           z3="6.35398"
                           zFract="0.2859577"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.36108"
                           xFract="0.75368246"
                           y3="0.01134"
                           yFract="0.0013436"
                           z3="8.43577"
                           zFract="0.37964761"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23551"
                           xFract="0.50183768"
                           y3="2.09082"
                           yFract="0.24772749"
                           z3="4.19298"
                           zFract="0.18870297"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34756"
                           xFract="0.75208057"
                           y3="4.22165"
                           yFract="0.5001955"
                           z3="4.21353"
                           zFract="0.18962781"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11627"
                           xFract="0.25074289"
                           y3="6.31827"
                           yFract="0.74861019"
                           z3="6.36189"
                           zFract="0.28631368"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.29882"
                           xFract="0.74630569"
                           y3="6.3465"
                           yFract="0.75195498"
                           z3="6.32907"
                           zFract="0.28483663"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00763"
                           xFract="0.00090403"
                           y3="6.35677"
                           yFract="0.7531718"
                           z3="8.36004"
                           zFract="0.37623942"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11606"
                           xFract="0.25071801"
                           y3="0.00539"
                           yFract="0.00063863"
                           z3="8.37155"
                           zFract="0.37675743"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.39031"
                           xFract="0.75714573"
                           y3="4.21707"
                           yFract="0.49965284"
                           z3="8.34518"
                           zFract="0.37557066"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.00137"
                           xFract="0.00016232"
                           y3="6.32506"
                           yFract="0.74941469"
                           z3="4.23412"
                           zFract="0.19055446"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00471"
                           xFract="0.00055806"
                           y3="2.08309"
                           yFract="0.24681161"
                           z3="8.37612"
                           zFract="0.3769631"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29971"
                           xFract="0.74641114"
                           y3="2.09223"
                           yFract="0.24789455"
                           z3="6.32742"
                           zFract="0.28476238"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12551"
                           xFract="0.25183768"
                           y3="2.12603"
                           yFract="0.25189929"
                           z3="6.38171"
                           zFract="0.28720567"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23074"
                           xFract="0.50127251"
                           y3="1.95288"
                           yFract="0.23138389"
                           z3="8.50931"
                           zFract="0.38295725"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.92802"
                           xFract="0.22843839"
                           y3="4.20409"
                           yFract="0.49811493"
                           z3="8.54448"
                           zFract="0.38454005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31908"
                           xFract="0.74870616"
                           y3="-0.00612"
                           yFract="-0.00072512"
                           z3="4.20324"
                           zFract="0.18916472"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00603"
                           xFract="-0.00071445"
                           y3="0.00083"
                           yFract="0.00009834"
                           z3="6.37003"
                           zFract="0.28668002"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22594"
                           xFract="0.50070379"
                           y3="6.36887"
                           yFract="0.75460545"
                           z3="4.22903"
                           zFract="0.19032538"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.12377"
                           xFract="0.25163152"
                           y3="-0.00451"
                           yFract="-0.00053436"
                           z3="4.21194"
                           zFract="0.18955626"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00284"
                           xFract="-0.00033649"
                           y3="2.10325"
                           yFract="0.24920024"
                           z3="4.2556"
                           zFract="0.19152115"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09342"
                           xFract="0.24803555"
                           y3="4.22181"
                           yFract="0.50021445"
                           z3="4.17418"
                           zFract="0.18785689"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.18221"
                           xFract="0.49552251"
                           y3="4.19877"
                           yFract="0.4974846"
                           z3="6.22656"
                           zFract="0.28022322"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.10109"
                           xFract="-0.01197749"
                           y3="2.21409"
                           yFract="0.26233294"
                           z3="6.3487"
                           zFract="0.28572007"/>
                     <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="2.2180"
                           xFract="0.26279621"
                           y3="-0.07782"
                           yFract="-0.00922038"
                           z3="6.36034"
                           zFract="0.28624392"/>
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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="-0.00056398"
                           y3="-0.02099"
                           yFract="-0.00248697"
                           z3="4.28206"
                           zFract="0.19271197"/>
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                           xFract="0.00361019"
                           y3="-0.00457"
                           yFract="-0.00054147"
                           z3="8.50498"
                           zFract="0.38276238"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2530154"
                           y3="2.11457"
                           yFract="0.25054147"
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                           zFract="0.18983528"/>
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                           xFract="0.25630095"
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                           yFract="0.24851303"
                           z3="8.49735"
                           zFract="0.38241899"/>
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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="0.50865995"
                           y3="2.09972"
                           yFract="0.24878199"
                           z3="6.15119"
                           zFract="0.27683123"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73793246"
                           y3="-0.00636"
                           yFract="-0.00075355"
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                           zFract="0.28601035"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50082938"
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                           yFract="0.01379265"
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                           zFract="0.19256706"/>
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                           xFract="0.50145498"
                           y3="-0.07031"
                           yFract="-0.00833057"
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                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.13089"
                           xFract="0.48944194"
                           y3="4.20674"
                           yFract="0.49842891"
                           z3="9.61722"
                           zFract="0.43281818"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24418"
                           xFract="0.50286493"
                           y3="6.40649"
                           yFract="0.7590628"
                           z3="8.44981"
                           zFract="0.38027948"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01239"
                           xFract="-0.00146801"
                           y3="4.22511"
                           yFract="0.50060545"
                           z3="6.34265"
                           zFract="0.28544779"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22137"
                           xFract="0.50016232"
                           y3="0.01327"
                           yFract="0.00157227"
                           z3="6.35385"
                           zFract="0.28595185"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.36562"
                           xFract="0.75422038"
                           y3="0.0097"
                           yFract="0.00114929"
                           z3="8.43759"
                           zFract="0.37972952"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23725"
                           xFract="0.50204384"
                           y3="2.09643"
                           yFract="0.24839218"
                           z3="4.18264"
                           zFract="0.18823762"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34595"
                           xFract="0.75188981"
                           y3="4.22053"
                           yFract="0.5000628"
                           z3="4.2142"
                           zFract="0.18965797"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.11842"
                           xFract="0.25099763"
                           y3="6.31787"
                           yFract="0.7485628"
                           z3="6.36446"
                           zFract="0.28642934"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.29438"
                           xFract="0.74577962"
                           y3="6.34624"
                           yFract="0.75192417"
                           z3="6.33036"
                           zFract="0.28489469"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00642"
                           xFract="0.00076066"
                           y3="6.35706"
                           yFract="0.75320616"
                           z3="8.36263"
                           zFract="0.37635599"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11734"
                           xFract="0.25086967"
                           y3="0.00382"
                           yFract="0.00045261"
                           z3="8.37547"
                           zFract="0.37693384"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.38207"
                           xFract="0.75616943"
                           y3="4.21793"
                           yFract="0.49975474"
                           z3="8.35247"
                           zFract="0.37589874"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00013"
                           xFract="-0.0000154"
                           y3="6.32562"
                           yFract="0.74948104"
                           z3="4.23846"
                           zFract="0.19074977"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00291"
                           xFract="0.00034479"
                           y3="2.08294"
                           yFract="0.24679384"
                           z3="8.37797"
                           zFract="0.37704635"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29748"
                           xFract="0.74614692"
                           y3="2.09278"
                           yFract="0.24795972"
                           z3="6.32605"
                           zFract="0.28470072"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12912"
                           xFract="0.2522654"
                           y3="2.12933"
                           yFract="0.25229028"
                           z3="6.38406"
                           zFract="0.28731143"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23532"
                           xFract="0.50181517"
                           y3="1.95844"
                           yFract="0.23204265"
                           z3="8.51502"
                           zFract="0.38321422"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.93213"
                           xFract="0.22892536"
                           y3="4.20223"
                           yFract="0.49789455"
                           z3="8.55207"
                           zFract="0.38488164"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31996"
                           xFract="0.74881043"
                           y3="-0.00735"
                           yFract="-0.00087085"
                           z3="4.20337"
                           zFract="0.18917057"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00594"
                           xFract="-0.00070379"
                           y3="0.00099"
                           yFract="0.0001173"
                           z3="6.37147"
                           zFract="0.28674482"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22707"
                           xFract="0.50083768"
                           y3="6.37144"
                           yFract="0.75490995"
                           z3="4.23117"
                           zFract="0.19042169"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.12194"
                           xFract="0.25141469"
                           y3="-0.00406"
                           yFract="-0.00048104"
                           z3="4.21471"
                           zFract="0.18968092"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00219"
                           xFract="-0.00025948"
                           y3="2.10006"
                           yFract="0.24882227"
                           z3="4.25839"
                           zFract="0.19164671"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0927"
                           xFract="0.24795024"
                           y3="4.22114"
                           yFract="0.50013507"
                           z3="4.17149"
                           zFract="0.18773582"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.17719"
                           xFract="0.49492773"
                           y3="4.19747"
                           yFract="0.49733057"
                           z3="6.22924"
                           zFract="0.28034383"/>
                     <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="-0.10323"
                           xFract="-0.01223104"
                           y3="2.21846"
                           yFract="0.26285071"
                           z3="6.34952"
                           zFract="0.28575698"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.22399"
                           xFract="0.26350592"
                           y3="-0.0811"
                           yFract="-0.009609"
                           z3="6.3567"
                           zFract="0.28608011"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.00823"
                           xFract="-0.00097512"
                           y3="-0.01907"
                           yFract="-0.00225948"
                           z3="4.29257"
                           zFract="0.19318497"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03488"
                           xFract="0.0041327"
                           y3="-0.00332"
                           yFract="-0.00039336"
                           z3="8.5006"
                           zFract="0.38256526"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25228081"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.48741351"
                           y3="4.20365"
                           yFract="0.4980628"
                           z3="9.64478"
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                           xFract="0.504609"
                           y3="6.36961"
                           yFract="0.75469313"
                           z3="8.47043"
                           zFract="0.38120747"/>
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                           x3="-0.0197"
                           xFract="-0.00233412"
                           y3="4.22613"
                           yFract="0.5007263"
                           z3="6.35603"
                           zFract="0.28604995"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22044"
                           xFract="0.50005213"
                           y3="0.00885"
                           yFract="0.00104858"
                           z3="6.35343"
                           zFract="0.28593294"/>
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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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.37752"
                           xFract="0.75563033"
                           y3="0.00552"
                           yFract="0.00065403"
                           z3="8.44235"
                           zFract="0.37994374"/>
                     <atom elementType="Ni"
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                           x3="4.24178"
                           xFract="0.50258057"
                           y3="2.11084"
                           yFract="0.25009953"
                           z3="4.15582"
                           zFract="0.1870306"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34188"
                           xFract="0.75140758"
                           y3="4.21768"
                           yFract="0.49972512"
                           z3="4.2160"
                           zFract="0.18973897"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12399"
                           xFract="0.25165758"
                           y3="6.31676"
                           yFract="0.74843128"
                           z3="6.37118"
                           zFract="0.28673177"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.28284"
                           xFract="0.74441232"
                           y3="6.34554"
                           yFract="0.75184123"
                           z3="6.33375"
                           zFract="0.28504725"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00328"
                           xFract="0.00038863"
                           y3="6.35797"
                           yFract="0.75331398"
                           z3="8.36912"
                           zFract="0.37664806"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.12049"
                           xFract="0.25124289"
                           y3="-0.00019"
                           yFract="-0.00002251"
                           z3="8.38549"
                           zFract="0.37738479"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36058"
                           xFract="0.75362322"
                           y3="4.22014"
                           yFract="0.50001659"
                           z3="8.3711"
                           zFract="0.37673717"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00401"
                           xFract="-0.00047512"
                           y3="6.32705"
                           yFract="0.74965047"
                           z3="4.2497"
                           zFract="0.19125563"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00173"
                           xFract="-0.00020498"
                           y3="2.08239"
                           yFract="0.24672867"
                           z3="8.38266"
                           zFract="0.37725743"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.29162"
                           xFract="0.74545261"
                           y3="2.09423"
                           yFract="0.24813152"
                           z3="6.3226"
                           zFract="0.28454545"/>
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                           x3="2.13849"
                           xFract="0.25337559"
                           y3="2.13787"
                           yFract="0.25330213"
                           z3="6.39025"
                           zFract="0.28759001"/>
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                           id="a23"
                           x3="4.24721"
                           xFract="0.50322393"
                           y3="1.97264"
                           yFract="0.23372512"
                           z3="8.52988"
                           zFract="0.38388299"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="1.94242"
                           xFract="0.23014455"
                           y3="4.19739"
                           yFract="0.49732109"
                           z3="8.57185"
                           zFract="0.38577183"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32221"
                           xFract="0.74907701"
                           y3="-0.01052"
                           yFract="-0.00124645"
                           z3="4.20368"
                           zFract="0.18918452"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00571"
                           xFract="-0.00067654"
                           y3="0.00139"
                           yFract="0.00016469"
                           z3="6.37529"
                           zFract="0.28691674"/>
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                           id="a30"
                           x3="4.23001"
                           xFract="0.50118602"
                           y3="6.37817"
                           yFract="0.75570735"
                           z3="4.23673"
                           zFract="0.19067192"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11724"
                           xFract="0.25085782"
                           y3="-0.00293"
                           yFract="-0.00034716"
                           z3="4.22184"
                           zFract="0.1900018"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="-0.00053"
                           xFract="-0.0000628"
                           y3="2.09182"
                           yFract="0.24784597"
                           z3="4.26569"
                           zFract="0.19197525"/>
                     <atom elementType="Zn"
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                           x3="2.09079"
                           xFract="0.24772393"
                           y3="4.21941"
                           yFract="0.49993009"
                           z3="4.16436"
                           zFract="0.18741494"/>
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                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.16422"
                           xFract="0.493391"
                           y3="4.19409"
                           yFract="0.49693009"
                           z3="6.23619"
                           zFract="0.28065662"/>
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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="-0.01291114"
                           y3="2.22995"
                           yFract="0.26421209"
                           z3="6.35157"
                           zFract="0.28584923"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a20 a49" order="S"/>
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                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
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                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a34 a52" order="S"/>
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                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.0929"
                           xFract="0.48494076"
                           y3="4.1986"
                           yFract="0.49746445"
                           z3="9.68265"
                           zFract="0.43576283"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26513"
                           xFract="0.50534716"
                           y3="6.40276"
                           yFract="0.75862085"
                           z3="8.49037"
                           zFract="0.38210486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02782"
                           xFract="-0.00329621"
                           y3="4.22544"
                           yFract="0.50064455"
                           z3="6.37046"
                           zFract="0.28669937"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2209"
                           xFract="0.50010664"
                           y3="0.00279"
                           yFract="0.00033057"
                           z3="6.35832"
                           zFract="0.28615302"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.36797"
                           xFract="0.75449882"
                           y3="-0.00094"
                           yFract="-0.00011137"
                           z3="8.4368"
                           zFract="0.37969397"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24335"
                           xFract="0.50276659"
                           y3="2.10509"
                           yFract="0.24941825"
                           z3="4.17207"
                           zFract="0.18776193"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34274"
                           xFract="0.75150948"
                           y3="4.21688"
                           yFract="0.49963033"
                           z3="4.20842"
                           zFract="0.18939784"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1293"
                           xFract="0.25228673"
                           y3="6.3218"
                           yFract="0.74902844"
                           z3="6.36901"
                           zFract="0.28663411"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.27851"
                           xFract="0.74389929"
                           y3="6.34666"
                           yFract="0.75197393"
                           z3="6.32639"
                           zFract="0.28471602"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00322"
                           xFract="0.00038152"
                           y3="6.34161"
                           yFract="0.75137559"
                           z3="8.37934"
                           zFract="0.37710801"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.15136"
                           xFract="0.25490047"
                           y3="-0.00677"
                           yFract="-0.00080213"
                           z3="8.38821"
                           zFract="0.3775072"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36097"
                           xFract="0.75366943"
                           y3="4.2195"
                           yFract="0.49994076"
                           z3="8.3926"
                           zFract="0.37770477"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00833"
                           xFract="-0.00098697"
                           y3="6.32306"
                           yFract="0.74917773"
                           z3="4.2609"
                           zFract="0.19175968"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00545"
                           xFract="-0.00064573"
                           y3="2.09956"
                           yFract="0.24876303"
                           z3="8.38424"
                           zFract="0.37732853"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.28347"
                           xFract="0.74448697"
                           y3="2.09554"
                           yFract="0.24828673"
                           z3="6.31063"
                           zFract="0.28400675"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14575"
                           xFract="0.25423578"
                           y3="2.14364"
                           yFract="0.25398578"
                           z3="6.39312"
                           zFract="0.28771917"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25374"
                           xFract="0.50399763"
                           y3="1.98166"
                           yFract="0.23479384"
                           z3="8.53845"
                           zFract="0.38426868"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.9515"
                           xFract="0.23122038"
                           y3="4.18975"
                           yFract="0.49641588"
                           z3="8.58229"
                           zFract="0.38624167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32168"
                           xFract="0.74901422"
                           y3="-0.01166"
                           yFract="-0.00138152"
                           z3="4.20537"
                           zFract="0.18926058"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00405"
                           xFract="-0.00047986"
                           y3="0.00413"
                           yFract="0.00048934"
                           z3="6.37874"
                           zFract="0.28707201"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23107"
                           xFract="0.50131161"
                           y3="6.37897"
                           yFract="0.75580213"
                           z3="4.23916"
                           zFract="0.19078128"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1173"
                           xFract="0.25086493"
                           y3="0.00292"
                           yFract="0.00034597"
                           z3="4.22683"
                           zFract="0.19022637"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00356"
                           xFract="0.0004218"
                           y3="2.08883"
                           yFract="0.24749171"
                           z3="4.26786"
                           zFract="0.19207291"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08815"
                           xFract="0.24741114"
                           y3="4.21994"
                           yFract="0.49999289"
                           z3="4.17956"
                           zFract="0.18809901"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15618"
                           xFract="0.49243839"
                           y3="4.19092"
                           yFract="0.4965545"
                           z3="6.23298"
                           zFract="0.28051215"/>
                     <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="-0.0997"
                           xFract="-0.0118128"
                           y3="2.22738"
                           yFract="0.26390758"
                           z3="6.37179"
                           zFract="0.28675923"/>
                     <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="2.24427"
                           xFract="0.26590877"
                           y3="-0.09104"
                           yFract="-0.01078673"
                           z3="6.35337"
                           zFract="0.28593024"/>
                     <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="-0.00376422"
                           y3="-0.02327"
                           yFract="-0.00275711"
                           z3="4.34176"
                           zFract="0.19539874"/>
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                           xFract="0.00759953"
                           y3="0.00629"
                           yFract="0.00074526"
                           z3="8.47041"
                           zFract="0.38120657"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24879502"
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                           y3="2.09905"
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                           z3="8.5003"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.11866"
                           yFract="0.25102607"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.02102251"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75209716"
                           y3="2.27269"
                           yFract="0.26927607"
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                           xFract="0.74488033"
                           y3="2.0994"
                           yFract="0.24874408"
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                           xFract="0.0000"
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                           xFract="-0.00345261"
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                           yFract="0.73865877"
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                           zFract="0.28573582"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.17">
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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="0.7500"
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                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.49990995"
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                     <bond atomRefs2="a40 a69" 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.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>
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                           x3="4.08059"
                           xFract="0.48348223"
                           y3="4.19725"
                           yFract="0.4973045"
                           z3="9.71473"
                           zFract="0.43720657"/>
                     <atom elementType="Ni"
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                           x3="4.26408"
                           xFract="0.50522275"
                           y3="6.40452"
                           yFract="0.75882938"
                           z3="8.50277"
                           zFract="0.38266292"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.03224"
                           xFract="-0.00381991"
                           y3="4.2269"
                           yFract="0.50081754"
                           z3="6.37191"
                           zFract="0.28676463"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22114"
                           xFract="0.50013507"
                           y3="0.00125"
                           yFract="0.0001481"
                           z3="6.35266"
                           zFract="0.28589829"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.36599"
                           xFract="0.75426422"
                           y3="0.0005"
                           yFract="0.00005924"
                           z3="8.43092"
                           zFract="0.37942934"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24248"
                           xFract="0.50266351"
                           y3="2.1067"
                           yFract="0.249609"
                           z3="4.17465"
                           zFract="0.18787804"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34304"
                           xFract="0.75154502"
                           y3="4.21635"
                           yFract="0.49956754"
                           z3="4.2078"
                           zFract="0.18936994"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13016"
                           xFract="0.25238863"
                           y3="6.32058"
                           yFract="0.74888389"
                           z3="6.36865"
                           zFract="0.28661791"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.27942"
                           xFract="0.74400711"
                           y3="6.34402"
                           yFract="0.75166114"
                           z3="6.32586"
                           zFract="0.28469217"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00541"
                           xFract="0.000641"
                           y3="6.33778"
                           yFract="0.7509218"
                           z3="8.38062"
                           zFract="0.37716562"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.15882"
                           xFract="0.25578436"
                           y3="-0.00791"
                           yFract="-0.0009372"
                           z3="8.38658"
                           zFract="0.37743384"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3534"
                           xFract="0.75277251"
                           y3="4.21902"
                           yFract="0.49988389"
                           z3="8.40207"
                           zFract="0.37813096"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0090"
                           xFract="-0.00106635"
                           y3="6.32038"
                           yFract="0.74886019"
                           z3="4.26214"
                           zFract="0.19181548"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.0055"
                           xFract="-0.00065166"
                           y3="2.10289"
                           yFract="0.24915758"
                           z3="8.38639"
                           zFract="0.37742529"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.28277"
                           xFract="0.74440403"
                           y3="2.09914"
                           yFract="0.24871327"
                           z3="6.30888"
                           zFract="0.28392799"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14425"
                           xFract="0.25405806"
                           y3="2.1439"
                           yFract="0.25401659"
                           z3="6.39635"
                           zFract="0.28786454"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.25301"
                           xFract="0.50391114"
                           y3="1.98574"
                           yFract="0.23527725"
                           z3="8.5399"
                           zFract="0.38433393"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.95474"
                           xFract="0.23160427"
                           y3="4.18593"
                           yFract="0.49596327"
                           z3="8.58304"
                           zFract="0.38627543"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32039"
                           xFract="0.74886137"
                           y3="-0.01111"
                           yFract="-0.00131635"
                           z3="4.20373"
                           zFract="0.18918677"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00184"
                           xFract="-0.00021801"
                           y3="0.00611"
                           yFract="0.00072393"
                           z3="6.38471"
                           zFract="0.28734068"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22955"
                           xFract="0.50113152"
                           y3="6.37601"
                           yFract="0.75545142"
                           z3="4.23663"
                           zFract="0.19066742"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11877"
                           xFract="0.2510391"
                           y3="0.00522"
                           yFract="0.00061848"
                           z3="4.22792"
                           zFract="0.19027543"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00503"
                           xFract="0.00059597"
                           y3="2.09093"
                           yFract="0.24774052"
                           z3="4.26967"
                           zFract="0.19215437"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08716"
                           xFract="0.24729384"
                           y3="4.22027"
                           yFract="0.50003199"
                           z3="4.18744"
                           zFract="0.18845365"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15789"
                           xFract="0.492641"
                           y3="4.19508"
                           yFract="0.49704739"
                           z3="6.23452"
                           zFract="0.28058146"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.09611"
                           xFract="-0.01138744"
                           y3="2.2237"
                           yFract="0.26347156"
                           z3="6.3765"
                           zFract="0.2869712"/>
                     <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="2.24507"
                           xFract="0.26600355"
                           y3="-0.08949"
                           yFract="-0.01060308"
                           z3="6.35666"
                           zFract="0.28607831"/>
                     <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="-0.03661"
                           xFract="-0.00433768"
                           y3="-0.03049"
                           yFract="-0.00361256"
                           z3="4.34585"
                           zFract="0.19558281"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0698"
                           xFract="0.00827014"
                           y3="0.00798"
                           yFract="0.0009455"
                           z3="8.4623"
                           zFract="0.38084158"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0967"
                           xFract="0.24842417"
                           y3="2.11472"
                           yFract="0.25055924"
                           z3="4.23139"
                           zFract="0.19043159"/>
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                           x3="2.20666"
                           xFract="0.26145261"
                           y3="2.09949"
                           yFract="0.24875474"
                           z3="8.50268"
                           zFract="0.38265887"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.06496"
                           xFract="0.48163033"
                           y3="4.20201"
                           yFract="0.49786848"
                           z3="9.75386"
                           zFract="0.4389676"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.25981"
                           xFract="0.50471682"
                           y3="6.39701"
                           yFract="0.75793957"
                           z3="8.52874"
                           zFract="0.38383168"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.04091"
                           xFract="-0.00484716"
                           y3="4.23053"
                           yFract="0.50124763"
                           z3="6.37156"
                           zFract="0.28674887"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22162"
                           xFract="0.50019194"
                           y3="-0.00087"
                           yFract="-0.00010308"
                           z3="6.33654"
                           zFract="0.28517282"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.36428"
                           xFract="0.75406161"
                           y3="0.00626"
                           yFract="0.00074171"
                           z3="8.41758"
                           zFract="0.37882898"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23975"
                           xFract="0.50234005"
                           y3="2.11295"
                           yFract="0.25034953"
                           z3="4.17488"
                           zFract="0.18788839"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34319"
                           xFract="0.7515628"
                           y3="4.21512"
                           yFract="0.4994218"
                           z3="4.20886"
                           zFract="0.18941764"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13069"
                           xFract="0.25245142"
                           y3="6.31591"
                           yFract="0.74833057"
                           z3="6.3688"
                           zFract="0.28662466"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.28275"
                           xFract="0.74440166"
                           y3="6.3369"
                           yFract="0.75081754"
                           z3="6.32739"
                           zFract="0.28476103"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01101"
                           xFract="0.0013045"
                           y3="6.33352"
                           yFract="0.75041706"
                           z3="8.38064"
                           zFract="0.37716652"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16748"
                           xFract="0.25681043"
                           y3="-0.00867"
                           yFract="-0.00102725"
                           z3="8.38175"
                           zFract="0.37721647"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33498"
                           xFract="0.75059005"
                           y3="4.21789"
                           yFract="0.49975"
                           z3="8.41981"
                           zFract="0.37892934"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00927"
                           xFract="-0.00109834"
                           y3="6.31506"
                           yFract="0.74822986"
                           z3="4.26155"
                           zFract="0.19178893"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00443"
                           xFract="-0.00052488"
                           y3="2.10553"
                           yFract="0.24947038"
                           z3="8.39169"
                           zFract="0.37766382"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.28354"
                           xFract="0.74449526"
                           y3="2.10798"
                           yFract="0.24976066"
                           z3="6.30865"
                           zFract="0.28391764"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13811"
                           xFract="0.25333057"
                           y3="2.14278"
                           yFract="0.25388389"
                           z3="6.40395"
                           zFract="0.28820657"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24904"
                           xFract="0.50344076"
                           y3="1.99371"
                           yFract="0.23622156"
                           z3="8.54107"
                           zFract="0.38438659"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.96069"
                           xFract="0.23230924"
                           y3="4.17834"
                           yFract="0.49506398"
                           z3="8.5820"
                           zFract="0.38622862"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31734"
                           xFract="0.7485"
                           y3="-0.00932"
                           yFract="-0.00110427"
                           z3="4.19889"
                           zFract="0.18896895"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00336"
                           xFract="0.0003981"
                           y3="0.01027"
                           yFract="0.00121682"
                           z3="6.39869"
                           zFract="0.28796985"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22525"
                           xFract="0.50062204"
                           y3="6.36808"
                           yFract="0.75451185"
                           z3="4.22923"
                           zFract="0.19033438"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.12226"
                           xFract="0.25145261"
                           y3="0.00914"
                           yFract="0.00108294"
                           z3="4.22925"
                           zFract="0.19033528"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00741"
                           xFract="0.00087796"
                           y3="2.09704"
                           yFract="0.24846445"
                           z3="4.27374"
                           zFract="0.19233753"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08553"
                           xFract="0.24710071"
                           y3="4.22083"
                           yFract="0.50009834"
                           z3="4.20216"
                           zFract="0.18911611"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.1644"
                           xFract="0.49341232"
                           y3="4.20673"
                           yFract="0.49842773"
                           z3="6.24002"
                           zFract="0.28082898"/>
                     <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="-0.09042"
                           xFract="-0.01071327"
                           y3="2.21556"
                           yFract="0.26250711"
                           z3="6.38146"
                           zFract="0.28719442"/>
                     <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="2.24597"
                           xFract="0.26611019"
                           y3="-0.08532"
                           yFract="-0.010109"
                           z3="6.36237"
                           zFract="0.28633528"/>
                     <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="-0.04413"
                           xFract="-0.00522867"
                           y3="-0.04553"
                           yFract="-0.00539455"
                           z3="4.34954"
                           zFract="0.19574887"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07837"
                           xFract="0.00928555"
                           y3="0.01011"
                           yFract="0.00119787"
                           z3="8.44801"
                           zFract="0.38019847"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
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                           xFract="0.24796682"
                           y3="2.11035"
                           yFract="0.25004147"
                           z3="4.22566"
                           zFract="0.19017372"/>
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                           xFract="0.26330806"
                           y3="2.09926"
                           yFract="0.24872749"
                           z3="8.50882"
                           zFract="0.38293519"/>
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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="0.50415995"
                           y3="2.10332"
                           yFract="0.24920853"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.73488507"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.24960782"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.22">
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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="0.48137678"
                           y3="4.2081"
                           yFract="0.49859005"
                           z3="9.76102"
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                           xFract="0.50455687"
                           y3="6.39816"
                           yFract="0.75807583"
                           z3="8.5377"
                           zFract="0.38423492"/>
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                           xFract="-0.00482109"
                           y3="4.22905"
                           yFract="0.50107227"
                           z3="6.37634"
                           zFract="0.286964"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22324"
                           xFract="0.50038389"
                           y3="-0.00214"
                           yFract="-0.00025355"
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                           zFract="0.28514086"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.36312"
                           xFract="0.75392417"
                           y3="0.00667"
                           yFract="0.00079028"
                           z3="8.41369"
                           zFract="0.37865392"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23805"
                           xFract="0.50213863"
                           y3="2.10928"
                           yFract="0.24991469"
                           z3="4.17351"
                           zFract="0.18782673"/>
                     <atom elementType="Ni"
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                           x3="6.34045"
                           xFract="0.75123815"
                           y3="4.21386"
                           yFract="0.49927251"
                           z3="4.20961"
                           zFract="0.1894514"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13046"
                           xFract="0.25242417"
                           y3="6.31737"
                           yFract="0.74850355"
                           z3="6.37045"
                           zFract="0.28669892"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.28124"
                           xFract="0.74422275"
                           y3="6.3371"
                           yFract="0.75084123"
                           z3="6.33095"
                           zFract="0.28492124"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01232"
                           xFract="0.00145972"
                           y3="6.33323"
                           yFract="0.7503827"
                           z3="8.3809"
                           zFract="0.37717822"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16887"
                           xFract="0.25697512"
                           y3="-0.00857"
                           yFract="-0.0010154"
                           z3="8.38143"
                           zFract="0.37720207"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33751"
                           xFract="0.75088981"
                           y3="4.21713"
                           yFract="0.49965995"
                           z3="8.42767"
                           zFract="0.37928308"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00838"
                           xFract="-0.00099289"
                           y3="6.31744"
                           yFract="0.74851185"
                           z3="4.25927"
                           zFract="0.19168632"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00343"
                           xFract="-0.0004064"
                           y3="2.10504"
                           yFract="0.24941232"
                           z3="8.3938"
                           zFract="0.37775878"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.28329"
                           xFract="0.74446564"
                           y3="2.10815"
                           yFract="0.24978081"
                           z3="6.3117"
                           zFract="0.28405491"/>
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                           x3="2.13656"
                           xFract="0.25314692"
                           y3="2.14212"
                           yFract="0.25380569"
                           z3="6.40638"
                           zFract="0.28831593"/>
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                           id="a23"
                           x3="4.2467"
                           xFract="0.50316351"
                           y3="1.99579"
                           yFract="0.23646801"
                           z3="8.54053"
                           zFract="0.38436229"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="1.96531"
                           xFract="0.23285664"
                           y3="4.17531"
                           yFract="0.49470498"
                           z3="8.58186"
                           zFract="0.38622232"/>
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                           id="a28"
                           x3="6.31767"
                           xFract="0.7485391"
                           y3="-0.00845"
                           yFract="-0.00100118"
                           z3="4.19754"
                           zFract="0.18890819"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00477"
                           xFract="0.00056517"
                           y3="0.01052"
                           yFract="0.00124645"
                           z3="6.39551"
                           zFract="0.28782673"/>
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                           x3="4.22363"
                           xFract="0.50043009"
                           y3="6.36475"
                           yFract="0.7541173"
                           z3="4.22514"
                           zFract="0.19015032"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25131043"
                           y3="0.00947"
                           yFract="0.00112204"
                           z3="4.22966"
                           zFract="0.19035374"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0008519"
                           y3="2.09654"
                           yFract="0.24840521"
                           z3="4.27438"
                           zFract="0.19236634"/>
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                           xFract="0.24715284"
                           y3="4.21997"
                           yFract="0.49999645"
                           z3="4.20277"
                           zFract="0.18914356"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a25 a66" order="S"/>
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                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
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                     <bond atomRefs2="a35 a47" order="S"/>
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                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
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                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.06052"
                           xFract="0.48110427"
                           y3="4.21161"
                           yFract="0.49900592"
                           z3="9.7687"
                           zFract="0.43963546"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.25764"
                           xFract="0.50445972"
                           y3="6.39898"
                           yFract="0.75817299"
                           z3="8.54368"
                           zFract="0.38450405"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.04045"
                           xFract="-0.00479265"
                           y3="4.22806"
                           yFract="0.50095498"
                           z3="6.37957"
                           zFract="0.28710936"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22431"
                           xFract="0.50051066"
                           y3="-0.00303"
                           yFract="-0.000359"
                           z3="6.33552"
                           zFract="0.28512691"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.36235"
                           xFract="0.75383294"
                           y3="0.00683"
                           yFract="0.00080924"
                           z3="8.41127"
                           zFract="0.378545"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23694"
                           xFract="0.50200711"
                           y3="2.10697"
                           yFract="0.249641"
                           z3="4.17267"
                           zFract="0.18778893"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33862"
                           xFract="0.75102133"
                           y3="4.21307"
                           yFract="0.49917891"
                           z3="4.21018"
                           zFract="0.18947705"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13034"
                           xFract="0.25240995"
                           y3="6.31842"
                           yFract="0.74862796"
                           z3="6.37154"
                           zFract="0.28674797"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.28011"
                           xFract="0.74408886"
                           y3="6.3373"
                           yFract="0.75086493"
                           z3="6.33335"
                           zFract="0.28502925"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01312"
                           xFract="0.0015545"
                           y3="6.33312"
                           yFract="0.75036967"
                           z3="8.38113"
                           zFract="0.37718857"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16969"
                           xFract="0.25707227"
                           y3="-0.00849"
                           yFract="-0.00100592"
                           z3="8.38126"
                           zFract="0.37719442"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33918"
                           xFract="0.75108768"
                           y3="4.21664"
                           yFract="0.4996019"
                           z3="8.4329"
                           zFract="0.37951845"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0078"
                           xFract="-0.00092417"
                           y3="6.31906"
                           yFract="0.74870379"
                           z3="4.25776"
                           zFract="0.19161836"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.00276"
                           xFract="-0.00032701"
                           y3="2.10461"
                           yFract="0.24936137"
                           z3="8.39517"
                           zFract="0.37782043"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.28305"
                           xFract="0.7444372"
                           y3="2.10815"
                           yFract="0.24978081"
                           z3="6.31385"
                           zFract="0.28415167"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13563"
                           xFract="0.25303673"
                           y3="2.14169"
                           yFract="0.25375474"
                           z3="6.40794"
                           zFract="0.28838614"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24521"
                           xFract="0.50298697"
                           y3="1.99716"
                           yFract="0.23663033"
                           z3="8.54013"
                           zFract="0.38434428"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.9684"
                           xFract="0.23322275"
                           y3="4.17331"
                           yFract="0.49446801"
                           z3="8.58176"
                           zFract="0.38621782"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31792"
                           xFract="0.74856872"
                           y3="-0.00789"
                           yFract="-0.00093483"
                           z3="4.19672"
                           zFract="0.18887129"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00567"
                           xFract="0.0006718"
                           y3="0.0106"
                           yFract="0.00125592"
                           z3="6.39317"
                           zFract="0.28772142"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2226"
                           xFract="0.50030806"
                           y3="6.36256"
                           yFract="0.75385782"
                           z3="4.22244"
                           zFract="0.1900288"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.12019"
                           xFract="0.25120735"
                           y3="0.00965"
                           yFract="0.00114336"
                           z3="4.22989"
                           zFract="0.19036409"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00698"
                           xFract="0.00082701"
                           y3="2.09615"
                           yFract="0.248359"
                           z3="4.27473"
                           zFract="0.19238209"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08624"
                           xFract="0.24718483"
                           y3="4.21935"
                           yFract="0.49992299"
                           z3="4.20295"
                           zFract="0.18915167"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16161"
                           xFract="0.49308175"
                           y3="4.20923"
                           yFract="0.49872393"
                           z3="6.24418"
                           zFract="0.2810162"/>
                     <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="-0.09223"
                           xFract="-0.01092773"
                           y3="2.21639"
                           yFract="0.26260545"
                           z3="6.38019"
                           zFract="0.28713726"/>
                     <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="2.24655"
                           xFract="0.26617891"
                           y3="-0.08468"
                           yFract="-0.01003318"
                           z3="6.35691"
                           zFract="0.28608956"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
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                           xFract="-0.00515284"
                           y3="-0.0465"
                           yFract="-0.00550948"
                           z3="4.35063"
                           zFract="0.19579793"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07898"
                           xFract="0.00935782"
                           y3="0.00842"
                           yFract="0.00099763"
                           z3="8.45108"
                           zFract="0.38033663"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2477654"
                           y3="2.10945"
                           yFract="0.24993483"
                           z3="4.22187"
                           zFract="0.19000315"/>
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                           xFract="0.26380569"
                           y3="2.09491"
                           yFract="0.24821209"
                           z3="8.51592"
                           zFract="0.38325473"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.25433"
                           xFract="0.50406754"
                           y3="2.10184"
                           yFract="0.24903318"
                           z3="6.12054"
                           zFract="0.27545185"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73497275"
                           y3="0.00177"
                           yFract="0.00020972"
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                           zFract="0.28375518"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.50449526"
                           y3="0.18729"
                           yFract="0.02219076"
                           z3="4.25009"
                           zFract="0.19127318"/>
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                           xFract="0.50304147"
                           y3="-0.14751"
                           yFract="-0.01747749"
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                           zFract="0.37569262"/>
                     <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="6.35404"
                           xFract="0.75284834"
                           y3="2.26949"
                           yFract="0.26889692"
                           z3="4.19945"
                           zFract="0.18899415"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.26235"
                           xFract="0.7419846"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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>
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                           id="a1"
                           x3="4.04619"
                           xFract="0.4794064"
                           y3="4.2250"
                           yFract="0.50059242"
                           z3="9.81639"
                           zFract="0.44178173"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.25437"
                           xFract="0.50407227"
                           y3="6.40294"
                           yFract="0.75864218"
                           z3="8.57055"
                           zFract="0.38571332"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.03892"
                           xFract="-0.00461137"
                           y3="4.22359"
                           yFract="0.50042536"
                           z3="6.39426"
                           zFract="0.28777048"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2290"
                           xFract="0.50106635"
                           y3="-0.00718"
                           yFract="-0.00085071"
                           z3="6.33493"
                           zFract="0.28510036"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35891"
                           xFract="0.75342536"
                           y3="0.00715"
                           yFract="0.00084716"
                           z3="8.4012"
                           zFract="0.37809181"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23202"
                           xFract="0.50142417"
                           y3="2.09718"
                           yFract="0.24848104"
                           z3="4.16927"
                           zFract="0.18763591"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33041"
                           xFract="0.75004858"
                           y3="4.20984"
                           yFract="0.49879621"
                           z3="4.21318"
                           zFract="0.18961206"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12996"
                           xFract="0.25236493"
                           y3="6.32342"
                           yFract="0.74922038"
                           z3="6.37639"
                           zFract="0.28696625"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.27443"
                           xFract="0.74341588"
                           y3="6.3384"
                           yFract="0.75099526"
                           z3="6.34427"
                           zFract="0.2855207"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01645"
                           xFract="0.00194905"
                           y3="6.3330"
                           yFract="0.75035545"
                           z3="8.38244"
                           zFract="0.37724752"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17296"
                           xFract="0.25745972"
                           y3="-0.00809"
                           yFract="-0.00095853"
                           z3="8.38065"
                           zFract="0.37716697"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34661"
                           xFract="0.75196801"
                           y3="4.21455"
                           yFract="0.49935427"
                           z3="8.45637"
                           zFract="0.38057471"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00524"
                           xFract="-0.00062085"
                           y3="6.32647"
                           yFract="0.74958175"
                           z3="4.25103"
                           zFract="0.19131548"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00024"
                           xFract="0.00002844"
                           y3="2.10223"
                           yFract="0.24907938"
                           z3="8.40115"
                           zFract="0.37808956"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.28168"
                           xFract="0.74427488"
                           y3="2.10767"
                           yFract="0.24972393"
                           z3="6.32396"
                           zFract="0.28460666"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13187"
                           xFract="0.25259123"
                           y3="2.13971"
                           yFract="0.25352014"
                           z3="6.41467"
                           zFract="0.28868902"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23886"
                           xFract="0.5022346"
                           y3="2.00332"
                           yFract="0.23736019"
                           z3="8.53818"
                           zFract="0.38425653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98242"
                           xFract="0.23488389"
                           y3="4.16438"
                           yFract="0.49340995"
                           z3="8.58132"
                           zFract="0.38619802"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31914"
                           xFract="0.74871327"
                           y3="-0.0054"
                           yFract="-0.00063981"
                           z3="4.19336"
                           zFract="0.18872007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00954"
                           xFract="0.00113033"
                           y3="0.01058"
                           yFract="0.00125355"
                           z3="6.38155"
                           zFract="0.28719847"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21825"
                           xFract="0.49979265"
                           y3="6.35284"
                           yFract="0.75270616"
                           z3="4.21041"
                           zFract="0.1894874"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11589"
                           xFract="0.25069787"
                           y3="0.0102"
                           yFract="0.00120853"
                           z3="4.2307"
                           zFract="0.19040054"/>
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                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0057"
                           xFract="0.00067536"
                           y3="2.09415"
                           yFract="0.24812204"
                           z3="4.27589"
                           zFract="0.19243429"/>
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                           id="a36"
                           x3="2.08737"
                           xFract="0.24731872"
                           y3="4.21634"
                           yFract="0.49956635"
                           z3="4.20274"
                           zFract="0.18914221"/>
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                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           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="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49241351"
                           y3="4.2124"
                           yFract="0.49909953"
                           z3="6.25171"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.01139336"
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                           yFract="0.2628827"
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                           zFract="0.2870477"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.04527"
                           xFract="0.47929739"
                           y3="4.22647"
                           yFract="0.50076659"
                           z3="9.82086"
                           zFract="0.4419829"/>
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                           xFract="0.50415166"
                           y3="6.40258"
                           yFract="0.75859953"
                           z3="8.57234"
                           zFract="0.38579388"/>
                     <atom elementType="Ni"
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                           x3="-0.03932"
                           xFract="-0.00465877"
                           y3="4.22416"
                           yFract="0.50049289"
                           z3="6.39389"
                           zFract="0.28775383"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22872"
                           xFract="0.50103318"
                           y3="-0.00762"
                           yFract="-0.00090284"
                           z3="6.33443"
                           zFract="0.28507786"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35891"
                           xFract="0.75342536"
                           y3="0.00696"
                           yFract="0.00082464"
                           z3="8.40163"
                           zFract="0.37811116"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23199"
                           xFract="0.50142062"
                           y3="2.09927"
                           yFract="0.24872867"
                           z3="4.17021"
                           zFract="0.18767822"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33079"
                           xFract="0.7500936"
                           y3="4.21036"
                           yFract="0.49885782"
                           z3="4.2142"
                           zFract="0.18965797"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13038"
                           xFract="0.25241469"
                           y3="6.32308"
                           yFract="0.74918009"
                           z3="6.37624"
                           zFract="0.2869595"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.2739"
                           xFract="0.74335308"
                           y3="6.33791"
                           yFract="0.7509372"
                           z3="6.34434"
                           zFract="0.28552385"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01642"
                           xFract="0.0019455"
                           y3="6.3332"
                           yFract="0.75037915"
                           z3="8.38302"
                           zFract="0.37727363"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17292"
                           xFract="0.25745498"
                           y3="-0.00799"
                           yFract="-0.00094668"
                           z3="8.38045"
                           zFract="0.37715797"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34469"
                           xFract="0.75174052"
                           y3="4.21458"
                           yFract="0.49935782"
                           z3="8.45728"
                           zFract="0.38061566"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00552"
                           xFract="-0.00065403"
                           y3="6.32582"
                           yFract="0.74950474"
                           z3="4.25152"
                           zFract="0.19133753"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00036"
                           xFract="0.00004265"
                           y3="2.10174"
                           yFract="0.24902133"
                           z3="8.40126"
                           zFract="0.37809451"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.28117"
                           xFract="0.74421445"
                           y3="2.10778"
                           yFract="0.24973697"
                           z3="6.32455"
                           zFract="0.28463321"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13206"
                           xFract="0.25261374"
                           y3="2.13967"
                           yFract="0.2535154"
                           z3="6.41483"
                           zFract="0.28869622"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2393"
                           xFract="0.50228673"
                           y3="2.00407"
                           yFract="0.23744905"
                           z3="8.53815"
                           zFract="0.38425518"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98308"
                           xFract="0.23496209"
                           y3="4.16378"
                           yFract="0.49333886"
                           z3="8.58121"
                           zFract="0.38619307"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31895"
                           xFract="0.74869076"
                           y3="-0.00542"
                           yFract="-0.00064218"
                           z3="4.19358"
                           zFract="0.18872997"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00962"
                           xFract="0.00113981"
                           y3="0.01035"
                           yFract="0.0012263"
                           z3="6.3818"
                           zFract="0.28720972"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21844"
                           xFract="0.49981517"
                           y3="6.35255"
                           yFract="0.7526718"
                           z3="4.21026"
                           zFract="0.18948065"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11583"
                           xFract="0.25069076"
                           y3="0.01027"
                           yFract="0.00121682"
                           z3="4.23033"
                           zFract="0.19038389"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00537"
                           xFract="0.00063626"
                           y3="2.09449"
                           yFract="0.24816232"
                           z3="4.27568"
                           zFract="0.19242484"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0869"
                           xFract="0.24726303"
                           y3="4.21602"
                           yFract="0.49952844"
                           z3="4.2026"
                           zFract="0.18913591"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15634"
                           xFract="0.49245735"
                           y3="4.21208"
                           yFract="0.49906161"
                           z3="6.25239"
                           zFract="0.28138569"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.09624"
                           xFract="-0.01140284"
                           y3="2.21872"
                           yFract="0.26288152"
                           z3="6.37929"
                           zFract="0.28709676"/>
                     <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="2.24799"
                           xFract="0.26634953"
                           y3="-0.08315"
                           yFract="-0.0098519"
                           z3="6.34675"
                           zFract="0.28563231"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
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                           xFract="-0.00487796"
                           y3="-0.04563"
                           yFract="-0.0054064"
                           z3="4.35101"
                           zFract="0.19581503"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07906"
                           xFract="0.0093673"
                           y3="0.00447"
                           yFract="0.00052962"
                           z3="8.45867"
                           zFract="0.38067822"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
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                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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="4.04308"
                           xFract="0.47903791"
                           y3="4.23352"
                           yFract="0.5016019"
                           z3="9.83515"
                           zFract="0.44262601"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.25793"
                           xFract="0.50449408"
                           y3="6.40134"
                           yFract="0.75845261"
                           z3="8.57921"
                           zFract="0.38610306"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.04096"
                           xFract="-0.00485308"
                           y3="4.22646"
                           yFract="0.5007654"
                           z3="6.39226"
                           zFract="0.28768047"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22753"
                           xFract="0.50089218"
                           y3="-0.00946"
                           yFract="-0.00112085"
                           z3="6.33237"
                           zFract="0.28498515"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3589"
                           xFract="0.75342417"
                           y3="0.00616"
                           yFract="0.00072986"
                           z3="8.40376"
                           zFract="0.37820702"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23202"
                           xFract="0.50142417"
                           y3="2.10717"
                           yFract="0.24966469"
                           z3="4.17386"
                           zFract="0.18784248"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33248"
                           xFract="0.75029384"
                           y3="4.21239"
                           yFract="0.49909834"
                           z3="4.21828"
                           zFract="0.18984158"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13226"
                           xFract="0.25263744"
                           y3="6.32158"
                           yFract="0.74900237"
                           z3="6.37557"
                           zFract="0.28692934"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.27179"
                           xFract="0.74310308"
                           y3="6.33592"
                           yFract="0.75070142"
                           z3="6.34436"
                           zFract="0.28552475"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0162"
                           xFract="0.00191943"
                           y3="6.33396"
                           yFract="0.75046919"
                           z3="8.38556"
                           zFract="0.37738794"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17273"
                           xFract="0.25743246"
                           y3="-0.0076"
                           yFract="-0.00090047"
                           z3="8.37971"
                           zFract="0.37712466"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3370"
                           xFract="0.75082938"
                           y3="4.21466"
                           yFract="0.4993673"
                           z3="8.46053"
                           zFract="0.38076193"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00675"
                           xFract="-0.00079976"
                           y3="6.32301"
                           yFract="0.7491718"
                           z3="4.25383"
                           zFract="0.19144149"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00085"
                           xFract="0.00010071"
                           y3="2.09982"
                           yFract="0.24879384"
                           z3="8.40171"
                           zFract="0.37811476"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27911"
                           xFract="0.74397038"
                           y3="2.10816"
                           yFract="0.24978199"
                           z3="6.32677"
                           zFract="0.28473312"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13292"
                           xFract="0.25271564"
                           y3="2.13952"
                           yFract="0.25349763"
                           z3="6.41539"
                           zFract="0.28872142"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24112"
                           xFract="0.50250237"
                           y3="2.00711"
                           yFract="0.23780924"
                           z3="8.53814"
                           zFract="0.38425473"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98554"
                           xFract="0.23525355"
                           y3="4.16139"
                           yFract="0.49305569"
                           z3="8.58072"
                           zFract="0.38617102"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3181"
                           xFract="0.74859005"
                           y3="-0.00549"
                           yFract="-0.00065047"
                           z3="4.19467"
                           zFract="0.18877903"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00985"
                           xFract="0.00116706"
                           y3="0.0094"
                           yFract="0.00111374"
                           z3="6.38312"
                           zFract="0.28726913"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21928"
                           xFract="0.49991469"
                           y3="6.35157"
                           yFract="0.75255569"
                           z3="4.20983"
                           zFract="0.1894613"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11572"
                           xFract="0.25067773"
                           y3="0.01056"
                           yFract="0.00125118"
                           z3="4.22876"
                           zFract="0.19031323"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00394"
                           xFract="0.00046682"
                           y3="2.09597"
                           yFract="0.24833768"
                           z3="4.27485"
                           zFract="0.19238749"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08487"
                           xFract="0.24702251"
                           y3="4.21475"
                           yFract="0.49937796"
                           z3="4.20205"
                           zFract="0.18911116"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15798"
                           xFract="0.49265166"
                           y3="4.21064"
                           yFract="0.498891"
                           z3="6.2551"
                           zFract="0.28150765"/>
                     <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="-0.09655"
                           xFract="-0.01143957"
                           y3="2.21874"
                           yFract="0.26288389"
                           z3="6.38384"
                           zFract="0.28730153"/>
                     <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="2.24884"
                           xFract="0.26645024"
                           y3="-0.08126"
                           yFract="-0.00962796"
                           z3="6.34829"
                           zFract="0.28570162"/>
                     <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="-0.03986"
                           xFract="-0.00472275"
                           y3="-0.04297"
                           yFract="-0.00509123"
                           z3="4.34769"
                           zFract="0.19566562"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07831"
                           xFract="0.00927844"
                           y3="0.00301"
                           yFract="0.00035664"
                           z3="8.45951"
                           zFract="0.38071602"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08777"
                           xFract="0.24736611"
                           y3="2.10963"
                           yFract="0.24995616"
                           z3="4.21389"
                           zFract="0.18964401"/>
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                           xFract="0.26381635"
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                           yFract="0.24660308"
                           z3="8.53551"
                           zFract="0.38413636"/>
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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="0.50383294"
                           y3="2.09895"
                           yFract="0.24869076"
                           z3="6.12038"
                           zFract="0.27544464"/>
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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="0.73542062"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50346564"
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                           yFract="-0.01987441"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75244787"
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                           yFract="0.26857464"
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                           xFract="0.74150829"
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                           yFract="0.24833886"
                           z3="8.46253"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="-0.00391706"
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                           yFract="0.73887441"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11058"
                           xFract="0.25006872"
                           y3="4.30751"
                           yFract="0.51036848"
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                           zFract="0.28329388"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           yFract="0.50362441"
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                           xFract="-0.01127133"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="2.10319"
                           xFract="0.24919313"
                           y3="6.34023"
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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.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="0.47923697"
                           y3="4.24143"
                           yFract="0.5025391"
                           z3="9.83785"
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                           yFract="0.758391"
                           z3="8.58368"
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                           xFract="-0.00500948"
                           y3="4.22822"
                           yFract="0.50097393"
                           z3="6.3908"
                           zFract="0.28761476"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22652"
                           xFract="0.50077251"
                           y3="-0.01098"
                           yFract="-0.00130095"
                           z3="6.3307"
                           zFract="0.28490999"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.35891"
                           xFract="0.75342536"
                           y3="0.00545"
                           yFract="0.00064573"
                           z3="8.40634"
                           zFract="0.37832313"/>
                     <atom elementType="Ni"
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                           x3="4.23235"
                           xFract="0.50146327"
                           y3="2.11202"
                           yFract="0.25023934"
                           z3="4.17634"
                           zFract="0.1879541"/>
                     <atom elementType="Ni"
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                           x3="6.33417"
                           xFract="0.75049408"
                           y3="4.21382"
                           yFract="0.49926777"
                           z3="4.22125"
                           zFract="0.18997525"/>
                     <atom elementType="Ni"
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                           x3="2.13406"
                           xFract="0.25285071"
                           y3="6.32018"
                           yFract="0.74883649"
                           z3="6.37493"
                           zFract="0.28690054"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.27016"
                           xFract="0.74290995"
                           y3="6.33434"
                           yFract="0.75051422"
                           z3="6.34383"
                           zFract="0.2855009"/>
                     <atom elementType="Mg"
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                           x3="0.01589"
                           xFract="0.0018827"
                           y3="6.33443"
                           yFract="0.75052488"
                           z3="8.38797"
                           zFract="0.3774964"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1725"
                           xFract="0.25740521"
                           y3="-0.00728"
                           yFract="-0.00086256"
                           z3="8.37931"
                           zFract="0.37710666"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33132"
                           xFract="0.7501564"
                           y3="4.21469"
                           yFract="0.49937085"
                           z3="8.4621"
                           zFract="0.38083258"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.00798"
                           xFract="-0.0009455"
                           y3="6.32034"
                           yFract="0.74885545"
                           z3="4.25626"
                           zFract="0.19155086"/>
                     <atom elementType="Mg"
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                           x3="0.00116"
                           xFract="0.00013744"
                           y3="2.09849"
                           yFract="0.24863626"
                           z3="8.40204"
                           zFract="0.37812961"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.2776"
                           xFract="0.74379147"
                           y3="2.10834"
                           yFract="0.24980332"
                           z3="6.32813"
                           zFract="0.28479433"/>
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                           x3="2.1338"
                           xFract="0.25281991"
                           y3="2.13948"
                           yFract="0.25349289"
                           z3="6.41569"
                           zFract="0.28873492"/>
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                           xFract="0.50268246"
                           y3="2.00942"
                           yFract="0.23808294"
                           z3="8.5384"
                           zFract="0.38426643"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="1.98703"
                           xFract="0.23543009"
                           y3="4.15963"
                           yFract="0.49284716"
                           z3="8.58031"
                           zFract="0.38615257"/>
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                           x3="6.31727"
                           xFract="0.74849171"
                           y3="-0.00557"
                           yFract="-0.00065995"
                           z3="4.19592"
                           zFract="0.18883528"/>
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                           id="a29"
                           x3="0.00978"
                           xFract="0.00115877"
                           y3="0.00861"
                           yFract="0.00102014"
                           z3="6.38486"
                           zFract="0.28734743"/>
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                           id="a30"
                           x3="4.22011"
                           xFract="0.50001303"
                           y3="6.35124"
                           yFract="0.75251659"
                           z3="4.20985"
                           zFract="0.1894622"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25070616"
                           y3="0.01079"
                           yFract="0.00127844"
                           z3="4.22737"
                           zFract="0.19025068"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00031517"
                           y3="2.09733"
                           yFract="0.24849882"
                           z3="4.27428"
                           zFract="0.19236184"/>
                     <atom elementType="Zn"
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                           xFract="0.24679621"
                           y3="4.21377"
                           yFract="0.49926185"
                           z3="4.20163"
                           zFract="0.18909226"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
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                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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="4.0441"
                           xFract="0.47915877"
                           y3="4.25578"
                           yFract="0.50423934"
                           z3="9.8585"
                           zFract="0.44367687"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26444"
                           xFract="0.5052654"
                           y3="6.40113"
                           yFract="0.75842773"
                           z3="8.59159"
                           zFract="0.38666022"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.04374"
                           xFract="-0.00518246"
                           y3="4.2295"
                           yFract="0.50112559"
                           z3="6.39099"
                           zFract="0.28762331"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22566"
                           xFract="0.50067062"
                           y3="-0.01412"
                           yFract="-0.00167299"
                           z3="6.32812"
                           zFract="0.28479388"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35841"
                           xFract="0.75336611"
                           y3="0.00439"
                           yFract="0.00052014"
                           z3="8.41308"
                           zFract="0.37862646"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23321"
                           xFract="0.50156517"
                           y3="2.11201"
                           yFract="0.25023815"
                           z3="4.17757"
                           zFract="0.18800945"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33661"
                           xFract="0.75078318"
                           y3="4.21446"
                           yFract="0.4993436"
                           z3="4.22469"
                           zFract="0.19013006"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13812"
                           xFract="0.25333175"
                           y3="6.31812"
                           yFract="0.74859242"
                           z3="6.37456"
                           zFract="0.28688389"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.26692"
                           xFract="0.74252607"
                           y3="6.33246"
                           yFract="0.75029147"
                           z3="6.34247"
                           zFract="0.28543969"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01538"
                           xFract="0.00182227"
                           y3="6.33449"
                           yFract="0.75053199"
                           z3="8.39382"
                           zFract="0.37775968"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17217"
                           xFract="0.25736611"
                           y3="-0.00665"
                           yFract="-0.00078791"
                           z3="8.37975"
                           zFract="0.37712646"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32416"
                           xFract="0.74930806"
                           y3="4.21436"
                           yFract="0.49933175"
                           z3="8.46449"
                           zFract="0.38094014"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01062"
                           xFract="-0.00125829"
                           y3="6.31577"
                           yFract="0.74831398"
                           z3="4.26179"
                           zFract="0.19179973"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00193"
                           xFract="0.00022867"
                           y3="2.09694"
                           yFract="0.24845261"
                           z3="8.40379"
                           zFract="0.37820837"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27577"
                           xFract="0.74357464"
                           y3="2.1077"
                           yFract="0.24972749"
                           z3="6.33014"
                           zFract="0.28488479"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13548"
                           xFract="0.25301896"
                           y3="2.13945"
                           yFract="0.25348934"
                           z3="6.41667"
                           zFract="0.28877903"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24375"
                           xFract="0.50281398"
                           y3="2.01345"
                           yFract="0.23856043"
                           z3="8.53984"
                           zFract="0.38433123"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.98963"
                           xFract="0.23573815"
                           y3="4.15606"
                           yFract="0.49242417"
                           z3="8.57924"
                           zFract="0.38610441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3156"
                           xFract="0.74829384"
                           y3="-0.00545"
                           yFract="-0.00064573"
                           z3="4.19915"
                           zFract="0.18898065"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0090"
                           xFract="0.00106635"
                           y3="0.00711"
                           yFract="0.00084242"
                           z3="6.38848"
                           zFract="0.28751035"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22126"
                           xFract="0.50014929"
                           y3="6.35103"
                           yFract="0.75249171"
                           z3="4.20888"
                           zFract="0.18941854"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11684"
                           xFract="0.25081043"
                           y3="0.01108"
                           yFract="0.0013128"
                           z3="4.22475"
                           zFract="0.19013276"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00023"
                           xFract="-0.00002725"
                           y3="2.09958"
                           yFract="0.2487654"
                           z3="4.27413"
                           zFract="0.19235509"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07905"
                           xFract="0.24633294"
                           y3="4.21174"
                           yFract="0.49902133"
                           z3="4.20088"
                           zFract="0.18905851"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16172"
                           xFract="0.49309479"
                           y3="4.20622"
                           yFract="0.4983673"
                           z3="6.26022"
                           zFract="0.28173807"/>
                     <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="-0.09753"
                           xFract="-0.01155569"
                           y3="2.21992"
                           yFract="0.2630237"
                           z3="6.39449"
                           zFract="0.28778083"/>
                     <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="2.24923"
                           xFract="0.26649645"
                           y3="-0.07644"
                           yFract="-0.00905687"
                           z3="6.35271"
                           zFract="0.28590054"/>
                     <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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                           xFract="-0.00427725"
                           y3="-0.03652"
                           yFract="-0.00432701"
                           z3="4.33918"
                           zFract="0.19528263"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07512"
                           xFract="0.00890047"
                           y3="-0.00193"
                           yFract="-0.00022867"
                           z3="8.46046"
                           zFract="0.38075878"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24728436"
                           y3="2.11381"
                           yFract="0.25045142"
                           z3="4.21199"
                           zFract="0.18955851"/>
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                           x3="2.21496"
                           xFract="0.26243602"
                           y3="2.07256"
                           yFract="0.24556398"
                           z3="8.54757"
                           zFract="0.38467912"/>
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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="4.25018"
                           xFract="0.50357583"
                           y3="2.09818"
                           yFract="0.24859953"
                           z3="6.11736"
                           zFract="0.27530873"/>
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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="6.21026"
                           xFract="0.7358128"
                           y3="-0.00328"
                           yFract="-0.00038863"
                           z3="6.30683"
                           zFract="0.28383573"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.25127"
                           xFract="0.50370498"
                           y3="0.18077"
                           yFract="0.02141825"
                           z3="4.23361"
                           zFract="0.1905315"/>
                     <atom elementType="O"
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                           xFract="0.5032346"
                           y3="-0.17413"
                           yFract="-0.02063152"
                           z3="8.33553"
                           zFract="0.37513636"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.04423"
                           xFract="0.47917417"
                           y3="4.26443"
                           yFract="0.50526422"
                           z3="9.8708"
                           zFract="0.44423042"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26523"
                           xFract="0.505359"
                           y3="6.40196"
                           yFract="0.75852607"
                           z3="8.59538"
                           zFract="0.38683078"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.04358"
                           xFract="-0.00516351"
                           y3="4.22877"
                           yFract="0.5010391"
                           z3="6.39383"
                           zFract="0.28775113"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22607"
                           xFract="0.50071919"
                           y3="-0.01563"
                           yFract="-0.0018519"
                           z3="6.32804"
                           zFract="0.28479028"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35758"
                           xFract="0.75326777"
                           y3="0.00417"
                           yFract="0.00049408"
                           z3="8.4167"
                           zFract="0.37878938"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23333"
                           xFract="0.50157938"
                           y3="2.10861"
                           yFract="0.24983531"
                           z3="4.17611"
                           zFract="0.18794374"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33636"
                           xFract="0.75075355"
                           y3="4.21358"
                           yFract="0.49923934"
                           z3="4.22465"
                           zFract="0.19012826"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13996"
                           xFract="0.25354976"
                           y3="6.3179"
                           yFract="0.74856635"
                           z3="6.37533"
                           zFract="0.28691854"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.26542"
                           xFract="0.74234834"
                           y3="6.33254"
                           yFract="0.75030095"
                           z3="6.34246"
                           zFract="0.28543924"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01528"
                           xFract="0.00181043"
                           y3="6.33393"
                           yFract="0.75046564"
                           z3="8.39692"
                           zFract="0.37789919"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1722"
                           xFract="0.25736967"
                           y3="-0.00649"
                           yFract="-0.00076896"
                           z3="8.38083"
                           zFract="0.37717507"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32442"
                           xFract="0.74933886"
                           y3="4.21384"
                           yFract="0.49927014"
                           z3="8.46603"
                           zFract="0.38100945"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01165"
                           xFract="-0.00138033"
                           y3="6.31501"
                           yFract="0.74822393"
                           z3="4.26422"
                           zFract="0.19190909"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0024"
                           xFract="0.00028436"
                           y3="2.0968"
                           yFract="0.24843602"
                           z3="8.40585"
                           zFract="0.37830108"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27556"
                           xFract="0.74354976"
                           y3="2.10681"
                           yFract="0.24962204"
                           z3="6.33118"
                           zFract="0.28493159"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13604"
                           xFract="0.25308531"
                           y3="2.13931"
                           yFract="0.25347275"
                           z3="6.4177"
                           zFract="0.28882538"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24239"
                           xFract="0.50265284"
                           y3="2.0152"
                           yFract="0.23876777"
                           z3="8.54121"
                           zFract="0.38439289"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.99133"
                           xFract="0.23593957"
                           y3="4.15404"
                           yFract="0.49218483"
                           z3="8.57858"
                           zFract="0.38607471"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31522"
                           xFract="0.74824882"
                           y3="-0.0052"
                           yFract="-0.00061611"
                           z3="4.20091"
                           zFract="0.18905986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00833"
                           xFract="0.00098697"
                           y3="0.00642"
                           yFract="0.00076066"
                           z3="6.38938"
                           zFract="0.28755086"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22105"
                           xFract="0.50012441"
                           y3="6.35063"
                           yFract="0.75244431"
                           z3="4.20665"
                           zFract="0.18931818"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11691"
                           xFract="0.25081872"
                           y3="0.01093"
                           yFract="0.00129502"
                           z3="4.22394"
                           zFract="0.19009631"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00157"
                           xFract="-0.00018602"
                           y3="2.0999"
                           yFract="0.24880332"
                           z3="4.27481"
                           zFract="0.19238569"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07766"
                           xFract="0.24616825"
                           y3="4.21063"
                           yFract="0.49888981"
                           z3="4.2006"
                           zFract="0.1890459"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16183"
                           xFract="0.49310782"
                           y3="4.20466"
                           yFract="0.49818246"
                           z3="6.26104"
                           zFract="0.28177498"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.09829"
                           xFract="-0.01164573"
                           y3="2.22115"
                           yFract="0.26316943"
                           z3="6.39662"
                           zFract="0.28787669"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.24853"
                           xFract="0.26641351"
                           y3="-0.07521"
                           yFract="-0.00891114"
                           z3="6.35278"
                           zFract="0.28590369"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0041019"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.04512"
                           xFract="0.47927962"
                           y3="4.2800"
                           yFract="0.507109"
                           z3="9.89278"
                           zFract="0.44521962"/>
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                           x3="4.26475"
                           xFract="0.50530213"
                           y3="6.40421"
                           yFract="0.75879265"
                           z3="8.60104"
                           zFract="0.38708551"/>
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                           id="a3"
                           x3="-0.04203"
                           xFract="-0.00497986"
                           y3="4.22569"
                           yFract="0.50067417"
                           z3="6.4022"
                           zFract="0.28812781"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22794"
                           xFract="0.50094076"
                           y3="-0.01787"
                           yFract="-0.0021173"
                           z3="6.32966"
                           zFract="0.28486319"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35544"
                           xFract="0.75301422"
                           y3="0.00428"
                           yFract="0.00050711"
                           z3="8.42268"
                           zFract="0.37905851"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23304"
                           xFract="0.50154502"
                           y3="2.09843"
                           yFract="0.24862915"
                           z3="4.17082"
                           zFract="0.18770567"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33384"
                           xFract="0.75045498"
                           y3="4.21047"
                           yFract="0.49887085"
                           z3="4.22206"
                           zFract="0.1900117"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.14256"
                           xFract="0.25385782"
                           y3="6.31875"
                           yFract="0.74866706"
                           z3="6.37791"
                           zFract="0.28703465"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.26326"
                           xFract="0.74209242"
                           y3="6.33414"
                           yFract="0.75049052"
                           z3="6.34341"
                           zFract="0.285482"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01536"
                           xFract="0.00181991"
                           y3="6.33219"
                           yFract="0.75025948"
                           z3="8.40199"
                           zFract="0.37812736"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17253"
                           xFract="0.25740877"
                           y3="-0.00644"
                           yFract="-0.00076303"
                           z3="8.38374"
                           zFract="0.37730603"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33037"
                           xFract="0.75004384"
                           y3="4.21249"
                           yFract="0.49911019"
                           z3="8.4689"
                           zFract="0.38113861"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01283"
                           xFract="-0.00152014"
                           y3="6.31602"
                           yFract="0.7483436"
                           z3="4.2675"
                           zFract="0.19205671"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00325"
                           xFract="0.00038507"
                           y3="2.09747"
                           yFract="0.2485154"
                           z3="8.41075"
                           zFract="0.3785216"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27627"
                           xFract="0.74363389"
                           y3="2.10461"
                           yFract="0.24936137"
                           z3="6.33284"
                           zFract="0.2850063"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13652"
                           xFract="0.25314218"
                           y3="2.13892"
                           yFract="0.25342654"
                           z3="6.42009"
                           zFract="0.28893294"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23751"
                           xFract="0.50207464"
                           y3="2.01753"
                           yFract="0.23904384"
                           z3="8.54428"
                           zFract="0.38453105"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.99456"
                           xFract="0.23632227"
                           y3="4.1506"
                           yFract="0.49177725"
                           z3="8.57739"
                           zFract="0.38602115"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31529"
                           xFract="0.74825711"
                           y3="-0.00451"
                           yFract="-0.00053436"
                           z3="4.20385"
                           zFract="0.18919217"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0069"
                           xFract="0.00081754"
                           y3="0.00546"
                           yFract="0.00064692"
                           z3="6.38948"
                           zFract="0.28755536"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21959"
                           xFract="0.49995142"
                           y3="6.34956"
                           yFract="0.75231754"
                           z3="4.20066"
                           zFract="0.1890486"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11648"
                           xFract="0.25076777"
                           y3="0.01026"
                           yFract="0.00121564"
                           z3="4.22343"
                           zFract="0.19007336"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="-0.00349"
                           xFract="-0.00041351"
                           y3="2.09922"
                           yFract="0.24872275"
                           z3="4.27695"
                           zFract="0.192482"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07633"
                           xFract="0.24601066"
                           y3="4.20878"
                           yFract="0.49867062"
                           z3="4.2003"
                           zFract="0.1890324"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16055"
                           xFract="0.49295616"
                           y3="4.20217"
                           yFract="0.49788744"
                           z3="6.26123"
                           zFract="0.28178353"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.09998"
                           xFract="-0.01184597"
                           y3="2.22403"
                           yFract="0.26351066"
                           z3="6.39807"
                           zFract="0.28794194"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.24651"
                           xFract="0.26617417"
                           y3="-0.07384"
                           yFract="-0.00874882"
                           z3="6.3510"
                           zFract="0.28582358"/>
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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="-0.00380332"
                           y3="-0.0335"
                           yFract="-0.00396919"
                           z3="4.33603"
                           zFract="0.19514086"/>
                     <atom elementType="O"
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                           x3="0.07018"
                           xFract="0.00831517"
                           y3="-0.00871"
                           yFract="-0.00103199"
                           z3="8.46263"
                           zFract="0.38085644"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.04929"
                           xFract="0.4797737"
                           y3="4.29079"
                           yFract="0.50838744"
                           z3="9.90002"
                           zFract="0.44554545"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26428"
                           xFract="0.50524645"
                           y3="6.40352"
                           yFract="0.7587109"
                           z3="8.60313"
                           zFract="0.38717957"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.04196"
                           xFract="-0.00497156"
                           y3="4.22573"
                           yFract="0.50067891"
                           z3="6.40594"
                           zFract="0.28829613"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22825"
                           xFract="0.50097749"
                           y3="-0.01806"
                           yFract="-0.00213981"
                           z3="6.33105"
                           zFract="0.28492574"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35384"
                           xFract="0.75282464"
                           y3="0.00494"
                           yFract="0.00058531"
                           z3="8.42504"
                           zFract="0.37916472"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23184"
                           xFract="0.50140284"
                           y3="2.10256"
                           yFract="0.24911848"
                           z3="4.17113"
                           zFract="0.18771962"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33226"
                           xFract="0.75026777"
                           y3="4.21092"
                           yFract="0.49892417"
                           z3="4.22089"
                           zFract="0.18995905"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.14262"
                           xFract="0.25386493"
                           y3="6.31941"
                           yFract="0.74874526"
                           z3="6.37915"
                           zFract="0.28709046"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.26289"
                           xFract="0.74204858"
                           y3="6.33464"
                           yFract="0.75054976"
                           z3="6.34571"
                           zFract="0.28558551"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01525"
                           xFract="0.00180687"
                           y3="6.33143"
                           yFract="0.75016943"
                           z3="8.40292"
                           zFract="0.37816922"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17252"
                           xFract="0.25740758"
                           y3="-0.00695"
                           yFract="-0.00082346"
                           z3="8.38526"
                           zFract="0.37737444"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33351"
                           xFract="0.75041588"
                           y3="4.21185"
                           yFract="0.49903436"
                           z3="8.4718"
                           zFract="0.38126913"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01269"
                           xFract="-0.00150355"
                           y3="6.31795"
                           yFract="0.74857227"
                           z3="4.26811"
                           zFract="0.19208416"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00336"
                           xFract="0.0003981"
                           y3="2.09744"
                           yFract="0.24851185"
                           z3="8.41419"
                           zFract="0.37867642"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27603"
                           xFract="0.74360545"
                           y3="2.1042"
                           yFract="0.2493128"
                           z3="6.33448"
                           zFract="0.28508011"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13636"
                           xFract="0.25312322"
                           y3="2.13828"
                           yFract="0.25335071"
                           z3="6.42182"
                           zFract="0.2890108"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23329"
                           xFract="0.50157464"
                           y3="2.01924"
                           yFract="0.23924645"
                           z3="8.54693"
                           zFract="0.38465032"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="1.99764"
                           xFract="0.2366872"
                           y3="4.14872"
                           yFract="0.4915545"
                           z3="8.57689"
                           zFract="0.38599865"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31624"
                           xFract="0.74836967"
                           y3="-0.00443"
                           yFract="-0.00052488"
                           z3="4.20471"
                           zFract="0.18923087"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00596"
                           xFract="0.00070616"
                           y3="0.00496"
                           yFract="0.00058768"
                           z3="6.38847"
                           zFract="0.2875099"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2178"
                           xFract="0.49973934"
                           y3="6.34833"
                           yFract="0.7521718"
                           z3="4.19551"
                           zFract="0.18881683"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11516"
                           xFract="0.25061137"
                           y3="0.00937"
                           yFract="0.00111019"
                           z3="4.22447"
                           zFract="0.19012016"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00312"
                           xFract="-0.00036967"
                           y3="2.0977"
                           yFract="0.24854265"
                           z3="4.27881"
                           zFract="0.19256571"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07688"
                           xFract="0.24607583"
                           y3="4.20801"
                           yFract="0.49857938"
                           z3="4.20075"
                           zFract="0.18905266"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16007"
                           xFract="0.49289929"
                           y3="4.20112"
                           yFract="0.49776303"
                           z3="6.2600"
                           zFract="0.28172817"/>
                     <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="-0.10005"
                           xFract="-0.01185427"
                           y3="2.22458"
                           yFract="0.26357583"
                           z3="6.39832"
                           zFract="0.2879532"/>
                     <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="2.24562"
                           xFract="0.26606872"
                           y3="-0.07402"
                           yFract="-0.00877014"
                           z3="6.34967"
                           zFract="0.28576373"/>
                     <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="-0.0309"
                           xFract="-0.00366114"
                           y3="-0.03428"
                           yFract="-0.00406161"
                           z3="4.33807"
                           zFract="0.19523267"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06915"
                           xFract="0.00819313"
                           y3="-0.01007"
                           yFract="-0.00119313"
                           z3="8.46411"
                           zFract="0.38092304"/>
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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="0.2471173"
                           y3="2.1194"
                           yFract="0.25111374"
                           z3="4.20891"
                           zFract="0.18941989"/>
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                           xFract="0.26154502"
                           y3="2.06612"
                           yFract="0.24480095"
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                           zFract="0.38539649"/>
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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="0.50314573"
                           y3="2.09571"
                           yFract="0.24830687"
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                           zFract="0.27541989"/>
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                           xFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25134597"
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                           yFract="0.50948223"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.38">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.47987796"
                           y3="4.29463"
                           yFract="0.50884242"
                           z3="9.90584"
                           zFract="0.44580738"/>
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                           y3="6.40307"
                           yFract="0.75865758"
                           z3="8.60387"
                           zFract="0.38721287"/>
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                           xFract="-0.00499289"
                           y3="4.22599"
                           yFract="0.50070972"
                           z3="6.40701"
                           zFract="0.28834428"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22823"
                           xFract="0.50097512"
                           y3="-0.01802"
                           yFract="-0.00213507"
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                           zFract="0.28494239"/>
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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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.35319"
                           xFract="0.75274763"
                           y3="0.00526"
                           yFract="0.00062322"
                           z3="8.42582"
                           zFract="0.37919982"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23134"
                           xFract="0.5013436"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="4.17166"
                           zFract="0.18774347"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33192"
                           xFract="0.75022749"
                           y3="4.21127"
                           yFract="0.49896564"
                           z3="4.22065"
                           zFract="0.18994824"/>
                     <atom elementType="Ni"
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                           x3="2.14252"
                           xFract="0.25385308"
                           y3="6.31956"
                           yFract="0.74876303"
                           z3="6.37951"
                           zFract="0.28710666"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.26278"
                           xFract="0.74203555"
                           y3="6.33469"
                           yFract="0.75055569"
                           z3="6.34678"
                           zFract="0.28563366"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01516"
                           xFract="0.00179621"
                           y3="6.3312"
                           yFract="0.75014218"
                           z3="8.40309"
                           zFract="0.37817687"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17248"
                           xFract="0.25740284"
                           y3="-0.00725"
                           yFract="-0.000859"
                           z3="8.38576"
                           zFract="0.37739694"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33411"
                           xFract="0.75048697"
                           y3="4.21166"
                           yFract="0.49901185"
                           z3="8.47321"
                           zFract="0.38133258"/>
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                           xFract="-0.00148815"
                           y3="6.31867"
                           yFract="0.74865758"
                           z3="4.26823"
                           zFract="0.19208956"/>
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                           x3="0.00334"
                           xFract="0.00039573"
                           y3="2.09734"
                           yFract="0.2485"
                           z3="8.41553"
                           zFract="0.37873672"/>
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                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.27583"
                           xFract="0.74358175"
                           y3="2.10417"
                           yFract="0.24930924"
                           z3="6.33525"
                           zFract="0.28511476"/>
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                           x3="2.13624"
                           xFract="0.253109"
                           y3="2.13797"
                           yFract="0.25331398"
                           z3="6.42257"
                           zFract="0.28904455"/>
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                           x3="4.23163"
                           xFract="0.50137796"
                           y3="2.02005"
                           yFract="0.23934242"
                           z3="8.54813"
                           zFract="0.38470432"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="1.99904"
                           xFract="0.23685308"
                           y3="4.14799"
                           yFract="0.49146801"
                           z3="8.57672"
                           zFract="0.385991"/>
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                           x3="6.3166"
                           xFract="0.74841232"
                           y3="-0.00443"
                           yFract="-0.00052488"
                           z3="4.20494"
                           zFract="0.18924122"/>
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                           id="a29"
                           x3="0.00557"
                           xFract="0.00065995"
                           y3="0.00477"
                           yFract="0.00056517"
                           z3="6.38816"
                           zFract="0.28749595"/>
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                           x3="4.21707"
                           xFract="0.49965284"
                           y3="6.34788"
                           yFract="0.75211848"
                           z3="4.19346"
                           zFract="0.18872457"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.25054858"
                           y3="0.00904"
                           yFract="0.00107109"
                           z3="4.22501"
                           zFract="0.19014446"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00033057"
                           y3="2.09706"
                           yFract="0.24846682"
                           z3="4.2796"
                           zFract="0.19260126"/>
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                           xFract="0.2461019"
                           y3="4.20779"
                           yFract="0.49855332"
                           z3="4.20104"
                           zFract="0.18906571"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
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                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
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                     <bond atomRefs2="a31 a69" order="S"/>
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                     <bond atomRefs2="a32 a62" order="S"/>
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                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.05367"
                           xFract="0.48029265"
                           y3="4.31004"
                           yFract="0.51066825"
                           z3="9.92918"
                           zFract="0.44685779"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26379"
                           xFract="0.50518839"
                           y3="6.40128"
                           yFract="0.7584455"
                           z3="8.60682"
                           zFract="0.38734563"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.04286"
                           xFract="-0.0050782"
                           y3="4.22701"
                           yFract="0.50083057"
                           z3="6.41133"
                           zFract="0.2885387"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22814"
                           xFract="0.50096445"
                           y3="-0.01789"
                           yFract="-0.00211967"
                           z3="6.33292"
                           zFract="0.2850099"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35063"
                           xFract="0.75244431"
                           y3="0.00654"
                           yFract="0.00077488"
                           z3="8.42895"
                           zFract="0.37934068"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2293"
                           xFract="0.5011019"
                           y3="2.11265"
                           yFract="0.25031398"
                           z3="4.17375"
                           zFract="0.18783753"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33057"
                           xFract="0.75006754"
                           y3="4.21266"
                           yFract="0.49913033"
                           z3="4.2197"
                           zFract="0.18990549"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.14213"
                           xFract="0.25380687"
                           y3="6.32017"
                           yFract="0.74883531"
                           z3="6.38097"
                           zFract="0.28717237"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.26236"
                           xFract="0.74198578"
                           y3="6.33488"
                           yFract="0.7505782"
                           z3="6.3511"
                           zFract="0.28582808"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01481"
                           xFract="0.00175474"
                           y3="6.33029"
                           yFract="0.75003436"
                           z3="8.40376"
                           zFract="0.37820702"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17231"
                           xFract="0.2573827"
                           y3="-0.00841"
                           yFract="-0.00099645"
                           z3="8.38775"
                           zFract="0.3774865"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33651"
                           xFract="0.75077133"
                           y3="4.21093"
                           yFract="0.49892536"
                           z3="8.47884"
                           zFract="0.38158596"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01202"
                           xFract="-0.00142417"
                           y3="6.32153"
                           yFract="0.74899645"
                           z3="4.26872"
                           zFract="0.19211161"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00327"
                           xFract="0.00038744"
                           y3="2.09691"
                           yFract="0.24844905"
                           z3="8.42086"
                           zFract="0.3789766"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27502"
                           xFract="0.74348578"
                           y3="2.10406"
                           yFract="0.24929621"
                           z3="6.33835"
                           zFract="0.28525428"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13573"
                           xFract="0.25304858"
                           y3="2.1367"
                           yFract="0.25316351"
                           z3="6.42557"
                           zFract="0.28917957"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22501"
                           xFract="0.5005936"
                           y3="2.02331"
                           yFract="0.23972867"
                           z3="8.55293"
                           zFract="0.38492034"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.00466"
                           xFract="0.23751896"
                           y3="4.14504"
                           yFract="0.49111848"
                           z3="8.57606"
                           zFract="0.3859613"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31802"
                           xFract="0.74858057"
                           y3="-0.0044"
                           yFract="-0.00052133"
                           z3="4.20586"
                           zFract="0.18928263"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00401"
                           xFract="0.00047512"
                           y3="0.00405"
                           yFract="0.00047986"
                           z3="6.3869"
                           zFract="0.28743924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21411"
                           xFract="0.49930213"
                           y3="6.34605"
                           yFract="0.75190166"
                           z3="4.18527"
                           zFract="0.18835599"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11252"
                           xFract="0.25029858"
                           y3="0.0077"
                           yFract="0.00091232"
                           z3="4.22718"
                           zFract="0.19024212"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00148"
                           xFract="-0.00017536"
                           y3="2.09454"
                           yFract="0.24816825"
                           z3="4.28275"
                           zFract="0.19274302"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07796"
                           xFract="0.24620379"
                           y3="4.2069"
                           yFract="0.49844787"
                           z3="4.20219"
                           zFract="0.18911746"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15986"
                           xFract="0.49287441"
                           y3="4.19973"
                           yFract="0.49759834"
                           z3="6.25713"
                           zFract="0.28159901"/>
                     <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="-0.09919"
                           xFract="-0.01175237"
                           y3="2.22479"
                           yFract="0.26360071"
                           z3="6.39949"
                           zFract="0.28800585"/>
                     <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="2.24427"
                           xFract="0.26590877"
                           y3="-0.07475"
                           yFract="-0.00885664"
                           z3="6.34796"
                           zFract="0.28568677"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.0034064"
                           y3="-0.03681"
                           yFract="-0.00436137"
                           z3="4.3435"
                           zFract="0.19547705"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06788"
                           xFract="0.00804265"
                           y3="-0.01179"
                           yFract="-0.00139692"
                           z3="8.46729"
                           zFract="0.38106616"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24704621"
                           y3="2.12013"
                           yFract="0.25120024"
                           z3="4.20579"
                           zFract="0.18927948"/>
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                           xFract="0.2614218"
                           y3="2.06566"
                           yFract="0.24474645"
                           z3="8.57176"
                           zFract="0.38576778"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.24405"
                           xFract="0.50284953"
                           y3="2.09101"
                           yFract="0.24775"
                           z3="6.11992"
                           zFract="0.27542394"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73596801"
                           y3="-0.00612"
                           yFract="-0.00072512"
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                           zFract="0.28415707"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50243602"
                           y3="0.18312"
                           yFract="0.02169668"
                           z3="4.24133"
                           zFract="0.19087894"/>
                     <atom elementType="O"
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                           xFract="0.50380687"
                           y3="-0.17695"
                           yFract="-0.02096564"
                           z3="8.32337"
                           zFract="0.37458911"/>
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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="6.34705"
                           xFract="0.75202014"
                           y3="2.26392"
                           yFract="0.26823697"
                           z3="4.21011"
                           zFract="0.1894739"/>
                     <atom elementType="O"
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                           x3="6.25227"
                           xFract="0.74079028"
                           y3="2.09564"
                           yFract="0.24829858"
                           z3="8.4733"
                           zFract="0.38133663"/>
                     <atom elementType="O"
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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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                     <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="4.05791"
                           xFract="0.48079502"
                           y3="4.3235"
                           yFract="0.51226303"
                           z3="9.95134"
                           zFract="0.44785509"/>
                     <atom elementType="Ni"
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                           x3="4.26586"
                           xFract="0.50543365"
                           y3="6.40204"
                           yFract="0.75853555"
                           z3="8.60849"
                           zFract="0.38742079"/>
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                           id="a3"
                           x3="-0.04611"
                           xFract="-0.00546327"
                           y3="4.22755"
                           yFract="0.50089455"
                           z3="6.41049"
                           zFract="0.2885009"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22705"
                           xFract="0.50083531"
                           y3="-0.01797"
                           yFract="-0.00212915"
                           z3="6.33062"
                           zFract="0.28490639"/>
                     <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"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34899"
                           xFract="0.75225"
                           y3="0.00769"
                           yFract="0.00091114"
                           z3="8.43035"
                           zFract="0.37940369"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2287"
                           xFract="0.50103081"
                           y3="2.10629"
                           yFract="0.24956043"
                           z3="4.17562"
                           zFract="0.18792169"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3346"
                           xFract="0.75054502"
                           y3="4.21173"
                           yFract="0.49902014"
                           z3="4.22201"
                           zFract="0.19000945"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.14211"
                           xFract="0.2538045"
                           y3="6.31876"
                           yFract="0.74866825"
                           z3="6.3804"
                           zFract="0.28714671"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.26108"
                           xFract="0.74183412"
                           y3="6.33304"
                           yFract="0.75036019"
                           z3="6.35427"
                           zFract="0.28597075"/>
                     <atom elementType="Mg"
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                           x3="0.01402"
                           xFract="0.00166114"
                           y3="6.33024"
                           yFract="0.75002844"
                           z3="8.40434"
                           zFract="0.37823312"/>
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                           x3="2.17214"
                           xFract="0.25736256"
                           y3="-0.01014"
                           yFract="-0.00120142"
                           z3="8.3877"
                           zFract="0.37748425"/>
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                           x3="6.33003"
                           xFract="0.75000355"
                           y3="4.21093"
                           yFract="0.49892536"
                           z3="8.48526"
                           zFract="0.38187489"/>
                     <atom elementType="Mg"
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                           xFract="-0.00138507"
                           y3="6.3205"
                           yFract="0.74887441"
                           z3="4.26883"
                           zFract="0.19211656"/>
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                           x3="0.00256"
                           xFract="0.00030332"
                           y3="2.09572"
                           yFract="0.24830806"
                           z3="8.4233"
                           zFract="0.37908641"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74333649"
                           y3="2.10512"
                           yFract="0.2494218"
                           z3="6.3418"
                           zFract="0.28540954"/>
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                           xFract="0.25292654"
                           y3="2.13529"
                           yFract="0.25299645"
                           z3="6.42847"
                           zFract="0.28931008"/>
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                           xFract="0.50033531"
                           y3="2.02765"
                           yFract="0.24024289"
                           z3="8.55811"
                           zFract="0.38515347"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23819076"
                           y3="4.14273"
                           yFract="0.49084479"
                           z3="8.57596"
                           zFract="0.3859568"/>
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                           x3="6.31694"
                           xFract="0.74845261"
                           y3="-0.0042"
                           yFract="-0.00049763"
                           z3="4.20624"
                           zFract="0.18929973"/>
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                           x3="0.00271"
                           xFract="0.00032109"
                           y3="0.00381"
                           yFract="0.00045142"
                           z3="6.38972"
                           zFract="0.28756616"/>
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                           x3="4.21304"
                           xFract="0.49917536"
                           y3="6.34631"
                           yFract="0.75193246"
                           z3="4.18254"
                           zFract="0.18823312"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25033057"
                           y3="0.00804"
                           yFract="0.00095261"
                           z3="4.22868"
                           zFract="0.19030963"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00000829"
                           y3="2.09395"
                           yFract="0.24809834"
                           z3="4.28508"
                           zFract="0.19284788"/>
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                           xFract="0.24601066"
                           y3="4.20712"
                           yFract="0.49847393"
                           z3="4.20389"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           y3="6.3300"
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                     <bond atomRefs2="a37 a72" order="S"/>
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                     <bond atomRefs2="a40 a69" 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.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.06427"
                           xFract="0.48154858"
                           y3="4.34369"
                           yFract="0.51465521"
                           z3="9.98457"
                           zFract="0.44935059"/>
                     <atom elementType="Ni"
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                           x3="4.26896"
                           xFract="0.50580095"
                           y3="6.40319"
                           yFract="0.7586718"
                           z3="8.61099"
                           zFract="0.3875333"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05097"
                           xFract="-0.0060391"
                           y3="4.22837"
                           yFract="0.50099171"
                           z3="6.40923"
                           zFract="0.28844419"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22542"
                           xFract="0.50064218"
                           y3="-0.0181"
                           yFract="-0.00214455"
                           z3="6.32716"
                           zFract="0.28475068"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34652"
                           xFract="0.75195735"
                           y3="0.0094"
                           yFract="0.00111374"
                           z3="8.43246"
                           zFract="0.37949865"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2278"
                           xFract="0.50092417"
                           y3="2.09676"
                           yFract="0.24843128"
                           z3="4.17842"
                           zFract="0.1880477"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34064"
                           xFract="0.75126066"
                           y3="4.21033"
                           yFract="0.49885427"
                           z3="4.22547"
                           zFract="0.19016517"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.14208"
                           xFract="0.25380095"
                           y3="6.31664"
                           yFract="0.74841706"
                           z3="6.37956"
                           zFract="0.28710891"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25916"
                           xFract="0.74160664"
                           y3="6.33028"
                           yFract="0.75003318"
                           z3="6.35902"
                           zFract="0.28618452"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01283"
                           xFract="0.00152014"
                           y3="6.33016"
                           yFract="0.75001896"
                           z3="8.40521"
                           zFract="0.37827228"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17189"
                           xFract="0.25733294"
                           y3="-0.01272"
                           yFract="-0.00150711"
                           z3="8.38762"
                           zFract="0.37748065"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32031"
                           xFract="0.7488519"
                           y3="4.21094"
                           yFract="0.49892654"
                           z3="8.49489"
                           zFract="0.38230828"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01119"
                           xFract="-0.00132583"
                           y3="6.31896"
                           yFract="0.74869194"
                           z3="4.26901"
                           zFract="0.19212466"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00151"
                           xFract="0.00017891"
                           y3="2.09393"
                           yFract="0.24809597"
                           z3="8.42696"
                           zFract="0.37925113"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27187"
                           xFract="0.74311256"
                           y3="2.10671"
                           yFract="0.24961019"
                           z3="6.34696"
                           zFract="0.28564176"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13315"
                           xFract="0.25274289"
                           y3="2.13317"
                           yFract="0.25274526"
                           z3="6.43283"
                           zFract="0.2895063"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21956"
                           xFract="0.49994787"
                           y3="2.03416"
                           yFract="0.24101422"
                           z3="8.56588"
                           zFract="0.38550315"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.01883"
                           xFract="0.23919787"
                           y3="4.13928"
                           yFract="0.49043602"
                           z3="8.57581"
                           zFract="0.38595005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31533"
                           xFract="0.74826185"
                           y3="-0.00389"
                           yFract="-0.0004609"
                           z3="4.20682"
                           zFract="0.18932583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00076"
                           xFract="0.00009005"
                           y3="0.00345"
                           yFract="0.00040877"
                           z3="6.39396"
                           zFract="0.28775698"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21143"
                           xFract="0.4989846"
                           y3="6.3467"
                           yFract="0.75197867"
                           z3="4.17844"
                           zFract="0.1880486"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11321"
                           xFract="0.25038033"
                           y3="0.00856"
                           yFract="0.00101422"
                           z3="4.23095"
                           zFract="0.19041179"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0024"
                           xFract="0.00028436"
                           y3="2.09308"
                           yFract="0.24799526"
                           z3="4.28857"
                           zFract="0.19300495"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07389"
                           xFract="0.24572156"
                           y3="4.20746"
                           yFract="0.49851422"
                           z3="4.20645"
                           zFract="0.18930918"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16447"
                           xFract="0.49342062"
                           y3="4.20317"
                           yFract="0.49800592"
                           z3="6.25496"
                           zFract="0.28150135"/>
                     <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="-0.09288"
                           xFract="-0.01100474"
                           y3="2.2225"
                           yFract="0.26332938"
                           z3="6.40965"
                           zFract="0.2884631"/>
                     <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="2.24433"
                           xFract="0.26591588"
                           y3="-0.07557"
                           yFract="-0.00895379"
                           z3="6.3553"
                           zFract="0.2860171"/>
                     <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="-0.02711"
                           xFract="-0.00321209"
                           y3="-0.0431"
                           yFract="-0.00510664"
                           z3="4.35338"
                           zFract="0.19592169"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07007"
                           xFract="0.00830213"
                           y3="-0.01058"
                           yFract="-0.00125355"
                           z3="8.47131"
                           zFract="0.38124707"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08392"
                           xFract="0.24690995"
                           y3="2.12154"
                           yFract="0.2513673"
                           z3="4.19847"
                           zFract="0.18895005"/>
                     <atom elementType="O"
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                           x3="2.20145"
                           xFract="0.26083531"
                           y3="2.06494"
                           yFract="0.24466114"
                           z3="8.58781"
                           zFract="0.3864901"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.06106"
                           xFract="0.48116825"
                           y3="4.33199"
                           yFract="0.51326896"
                           z3="9.96356"
                           zFract="0.44840504"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26712"
                           xFract="0.50558294"
                           y3="6.40258"
                           yFract="0.75859953"
                           z3="8.60951"
                           zFract="0.3874667"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.04811"
                           xFract="-0.00570024"
                           y3="4.22783"
                           yFract="0.50092773"
                           z3="6.41008"
                           zFract="0.28848245"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22641"
                           xFract="0.50075948"
                           y3="-0.01806"
                           yFract="-0.00213981"
                           z3="6.32924"
                           zFract="0.28484428"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34799"
                           xFract="0.75213152"
                           y3="0.00838"
                           yFract="0.00099289"
                           z3="8.43118"
                           zFract="0.37944104"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22842"
                           xFract="0.50099763"
                           y3="2.10256"
                           yFract="0.24911848"
                           z3="4.17666"
                           zFract="0.1879685"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3370"
                           xFract="0.75082938"
                           y3="4.21107"
                           yFract="0.49894194"
                           z3="4.22346"
                           zFract="0.19007471"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1421"
                           xFract="0.25380332"
                           y3="6.31784"
                           yFract="0.74855924"
                           z3="6.38005"
                           zFract="0.28713096"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.26026"
                           xFract="0.74173697"
                           y3="6.33191"
                           yFract="0.7502263"
                           z3="6.35611"
                           zFract="0.28605356"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01354"
                           xFract="0.00160427"
                           y3="6.33017"
                           yFract="0.75002014"
                           z3="8.40474"
                           zFract="0.37825113"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17206"
                           xFract="0.25735308"
                           y3="-0.01118"
                           yFract="-0.00132464"
                           z3="8.38768"
                           zFract="0.37748335"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32608"
                           xFract="0.74953555"
                           y3="4.21092"
                           yFract="0.49892417"
                           z3="8.48918"
                           zFract="0.38205131"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01153"
                           xFract="-0.00136611"
                           y3="6.31981"
                           yFract="0.74879265"
                           z3="4.26891"
                           zFract="0.19212016"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00213"
                           xFract="0.00025237"
                           y3="2.09503"
                           yFract="0.2482263"
                           z3="8.42477"
                           zFract="0.37915257"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27299"
                           xFract="0.74324526"
                           y3="2.10576"
                           yFract="0.24949763"
                           z3="6.34392"
                           zFract="0.28550495"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13408"
                           xFract="0.25285308"
                           y3="2.13446"
                           yFract="0.2528981"
                           z3="6.43029"
                           zFract="0.28939199"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22158"
                           xFract="0.5001872"
                           y3="2.03032"
                           yFract="0.24055924"
                           z3="8.56132"
                           zFract="0.38529793"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.01381"
                           xFract="0.23860308"
                           y3="4.14133"
                           yFract="0.49067891"
                           z3="8.57594"
                           zFract="0.3859559"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31625"
                           xFract="0.74837085"
                           y3="-0.00409"
                           yFract="-0.0004846"
                           z3="4.20648"
                           zFract="0.18931053"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00191"
                           xFract="0.0002263"
                           y3="0.00366"
                           yFract="0.00043365"
                           z3="6.39159"
                           zFract="0.28765032"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21247"
                           xFract="0.49910782"
                           y3="6.34651"
                           yFract="0.75195616"
                           z3="4.18105"
                           zFract="0.18816607"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11296"
                           xFract="0.25035071"
                           y3="0.0083"
                           yFract="0.00098341"
                           z3="4.22959"
                           zFract="0.19035059"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00101"
                           xFract="0.00011967"
                           y3="2.09361"
                           yFract="0.24805806"
                           z3="4.28647"
                           zFract="0.19291044"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07531"
                           xFract="0.24588981"
                           y3="4.20724"
                           yFract="0.49848815"
                           z3="4.20494"
                           zFract="0.18924122"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16281"
                           xFract="0.49322393"
                           y3="4.20202"
                           yFract="0.49786967"
                           z3="6.2557"
                           zFract="0.28153465"/>
                     <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="-0.09511"
                           xFract="-0.01126896"
                           y3="2.22332"
                           yFract="0.26342654"
                           z3="6.40606"
                           zFract="0.28830153"/>
                     <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="2.24433"
                           xFract="0.26591588"
                           y3="-0.07528"
                           yFract="-0.00891943"
                           z3="6.35274"
                           zFract="0.28590189"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.02771"
                           xFract="-0.00328318"
                           y3="-0.04082"
                           yFract="-0.00483649"
                           z3="4.34983"
                           zFract="0.19576193"/>
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                           id="a48"
                           x3="0.06931"
                           xFract="0.00821209"
                           y3="-0.01099"
                           yFract="-0.00130213"
                           z3="8.46984"
                           zFract="0.38118092"/>
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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="0.24695616"
                           y3="2.12104"
                           yFract="0.25130806"
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                           xFract="0.26104384"
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                           z3="8.58214"
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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="0.50239218"
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                           yFract="0.24768128"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.48160545"
                           y3="4.33923"
                           yFract="0.51412678"
                           z3="9.97024"
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                           xFract="0.50570024"
                           y3="6.40318"
                           yFract="0.75867062"
                           z3="8.61033"
                           zFract="0.3875036"/>
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                           id="a3"
                           x3="-0.04972"
                           xFract="-0.005891"
                           y3="4.2279"
                           yFract="0.50093602"
                           z3="6.4100"
                           zFract="0.28847885"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22594"
                           xFract="0.50070379"
                           y3="-0.01821"
                           yFract="-0.00215758"
                           z3="6.32821"
                           zFract="0.28479793"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34723"
                           xFract="0.75204147"
                           y3="0.0089"
                           yFract="0.0010545"
                           z3="8.43177"
                           zFract="0.3794676"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22838"
                           xFract="0.50099289"
                           y3="2.09996"
                           yFract="0.24881043"
                           z3="4.17727"
                           zFract="0.18799595"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33873"
                           xFract="0.75103436"
                           y3="4.21034"
                           yFract="0.49885545"
                           z3="4.22467"
                           zFract="0.19012916"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.14209"
                           xFract="0.25380213"
                           y3="6.31702"
                           yFract="0.74846209"
                           z3="6.37974"
                           zFract="0.28711701"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25954"
                           xFract="0.74165166"
                           y3="6.33101"
                           yFract="0.75011967"
                           z3="6.35734"
                           zFract="0.28610891"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01317"
                           xFract="0.00156043"
                           y3="6.33005"
                           yFract="0.75000592"
                           z3="8.40516"
                           zFract="0.37827003"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17207"
                           xFract="0.25735427"
                           y3="-0.01199"
                           yFract="-0.00142062"
                           z3="8.38767"
                           zFract="0.3774829"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3230"
                           xFract="0.74917062"
                           y3="4.21089"
                           yFract="0.49892062"
                           z3="8.49227"
                           zFract="0.38219037"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01151"
                           xFract="-0.00136374"
                           y3="6.31915"
                           yFract="0.74871445"
                           z3="4.26897"
                           zFract="0.19212286"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0018"
                           xFract="0.00021327"
                           y3="2.09456"
                           yFract="0.24817062"
                           z3="8.42588"
                           zFract="0.37920252"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.27238"
                           xFract="0.74317299"
                           y3="2.10623"
                           yFract="0.24955332"
                           z3="6.34562"
                           zFract="0.28558146"/>
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                           id="a22"
                           x3="2.13363"
                           xFract="0.25279976"
                           y3="2.13388"
                           yFract="0.25282938"
                           z3="6.43179"
                           zFract="0.2894595"/>
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                           id="a23"
                           x3="4.22079"
                           xFract="0.5000936"
                           y3="2.03246"
                           yFract="0.2408128"
                           z3="8.56392"
                           zFract="0.38541494"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.01659"
                           xFract="0.23893246"
                           y3="4.14024"
                           yFract="0.49054976"
                           z3="8.5760"
                           zFract="0.3859586"/>
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                           id="a28"
                           x3="6.31562"
                           xFract="0.74829621"
                           y3="-0.00405"
                           yFract="-0.00047986"
                           z3="4.20667"
                           zFract="0.18931908"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00129"
                           xFract="0.00015284"
                           y3="0.00353"
                           yFract="0.00041825"
                           z3="6.39335"
                           zFract="0.28772952"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21225"
                           xFract="0.49908175"
                           y3="6.34674"
                           yFract="0.75198341"
                           z3="4.18027"
                           zFract="0.18813096"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="2.11309"
                           xFract="0.25036611"
                           y3="0.00859"
                           yFract="0.00101777"
                           z3="4.23025"
                           zFract="0.19038029"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00020379"
                           y3="2.09336"
                           yFract="0.24802844"
                           z3="4.2875"
                           zFract="0.1929568"/>
                     <atom elementType="Zn"
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                           x3="2.07447"
                           xFract="0.24579028"
                           y3="4.20731"
                           yFract="0.49849645"
                           z3="4.20576"
                           zFract="0.18927813"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.16363"
                           xFract="0.49332109"
                           y3="4.20289"
                           yFract="0.49797275"
                           z3="6.25521"
                           zFract="0.2815126"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                     <bond atomRefs2="a18 a68" order="S"/>
                     <bond atomRefs2="a19 a72" order="S"/>
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                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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>
                     <atom elementType="H"
                           id="a1"
                           x3="4.07049"
                           xFract="0.48228555"
                           y3="4.35048"
                           yFract="0.51545972"
                           z3="9.98062"
                           zFract="0.44917282"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26964"
                           xFract="0.50588152"
                           y3="6.40409"
                           yFract="0.75877844"
                           z3="8.6116"
                           zFract="0.38756076"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05223"
                           xFract="-0.00618839"
                           y3="4.22802"
                           yFract="0.50095024"
                           z3="6.40987"
                           zFract="0.288473"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22522"
                           xFract="0.50061848"
                           y3="-0.01845"
                           yFract="-0.00218602"
                           z3="6.32662"
                           zFract="0.28472637"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34604"
                           xFract="0.75190047"
                           y3="0.00971"
                           yFract="0.00115047"
                           z3="8.43267"
                           zFract="0.3795081"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22833"
                           xFract="0.50098697"
                           y3="2.09592"
                           yFract="0.24833175"
                           z3="4.17822"
                           zFract="0.1880387"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34143"
                           xFract="0.75135427"
                           y3="4.20922"
                           yFract="0.49872275"
                           z3="4.22657"
                           zFract="0.19021467"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.14208"
                           xFract="0.25380095"
                           y3="6.31573"
                           yFract="0.74830924"
                           z3="6.37926"
                           zFract="0.28709541"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25843"
                           xFract="0.74152014"
                           y3="6.3296"
                           yFract="0.74995261"
                           z3="6.35926"
                           zFract="0.28619532"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0126"
                           xFract="0.00149289"
                           y3="6.32987"
                           yFract="0.7499846"
                           z3="8.4058"
                           zFract="0.37829883"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17207"
                           xFract="0.25735427"
                           y3="-0.01326"
                           yFract="-0.00157109"
                           z3="8.38766"
                           zFract="0.37748245"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31822"
                           xFract="0.74860427"
                           y3="4.21083"
                           yFract="0.49891351"
                           z3="8.49706"
                           zFract="0.38240594"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01147"
                           xFract="-0.001359"
                           y3="6.31811"
                           yFract="0.74859123"
                           z3="4.26907"
                           zFract="0.19212736"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00128"
                           xFract="0.00015166"
                           y3="2.09384"
                           yFract="0.24808531"
                           z3="8.42761"
                           zFract="0.37928038"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.27144"
                           xFract="0.74306161"
                           y3="2.10696"
                           yFract="0.24963981"
                           z3="6.34827"
                           zFract="0.28570072"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13293"
                           xFract="0.25271682"
                           y3="2.13298"
                           yFract="0.25272275"
                           z3="6.43412"
                           zFract="0.28956436"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21957"
                           xFract="0.49994905"
                           y3="2.03578"
                           yFract="0.24120616"
                           z3="8.56798"
                           zFract="0.38559766"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.02091"
                           xFract="0.23944431"
                           y3="4.13856"
                           yFract="0.49035071"
                           z3="8.5761"
                           zFract="0.3859631"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31465"
                           xFract="0.74818128"
                           y3="-0.00399"
                           yFract="-0.00047275"
                           z3="4.20697"
                           zFract="0.18933258"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00033"
                           xFract="0.0000391"
                           y3="0.00334"
                           yFract="0.00039573"
                           z3="6.3961"
                           zFract="0.28785329"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21189"
                           xFract="0.4990391"
                           y3="6.3471"
                           yFract="0.75202607"
                           z3="4.17907"
                           zFract="0.18807696"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11329"
                           xFract="0.25038981"
                           y3="0.00905"
                           yFract="0.00107227"
                           z3="4.23127"
                           zFract="0.19042619"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00282"
                           xFract="0.00033412"
                           y3="2.09297"
                           yFract="0.24798223"
                           z3="4.2891"
                           zFract="0.1930288"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07316"
                           xFract="0.24563507"
                           y3="4.2074"
                           yFract="0.49850711"
                           z3="4.20704"
                           zFract="0.18933573"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16491"
                           xFract="0.49347275"
                           y3="4.20424"
                           yFract="0.4981327"
                           z3="6.25443"
                           zFract="0.2814775"/>
                     <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="-0.09194"
                           xFract="-0.01089336"
                           y3="2.22226"
                           yFract="0.26330095"
                           z3="6.41122"
                           zFract="0.28853375"/>
                     <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="2.24454"
                           xFract="0.26594076"
                           y3="-0.07567"
                           yFract="-0.00896564"
                           z3="6.3567"
                           zFract="0.28608011"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.00320379"
                           y3="-0.04353"
                           yFract="-0.00515758"
                           z3="4.35433"
                           zFract="0.19596445"/>
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                           xFract="0.008359"
                           y3="-0.01025"
                           yFract="-0.00121445"
                           z3="8.47152"
                           zFract="0.38125653"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24687085"
                           y3="2.12176"
                           yFract="0.25139336"
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                           xFract="0.26076185"
                           y3="2.06491"
                           yFract="0.24465758"
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                           zFract="0.38660081"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50199882"
                           y3="2.09073"
                           yFract="0.24771682"
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                           zFract="0.27547705"/>
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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="0.73588389"
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                           zFract="0.28430783"/>
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.50182109"
                           y3="0.18698"
                           yFract="0.02215403"
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                           zFract="0.19097975"/>
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                           xFract="0.50347986"
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                           yFract="-0.02149763"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
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                           xFract="0.75240284"
                           y3="2.25959"
                           yFract="0.26772393"
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                           zFract="0.18976283"/>
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                           xFract="0.73979028"
                           y3="2.09463"
                           yFract="0.24817891"
                           z3="8.48409"
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                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="-0.03316"
                           xFract="-0.00392891"
                           y3="6.22918"
                           yFract="0.7380545"
                           z3="6.38532"
                           zFract="0.28736814"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
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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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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.74857938"
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                           y3="2.09395"
                           yFract="0.24809834"
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                           yFract="0.00038389"
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                           yFract="0.75203199"
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                           yFract="0.5000"
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                     <bond atomRefs2="a40 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.08282"
                           xFract="0.48374645"
                           y3="4.37377"
                           yFract="0.51821919"
                           z3="10.00822"
                           zFract="0.45041494"/>
                     <atom elementType="Ni"
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                           x3="4.26933"
                           xFract="0.50584479"
                           y3="6.40403"
                           yFract="0.75877133"
                           z3="8.61719"
                           zFract="0.38781233"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05532"
                           xFract="-0.0065545"
                           y3="4.22604"
                           yFract="0.50071564"
                           z3="6.4184"
                           zFract="0.28885689"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2254"
                           xFract="0.50063981"
                           y3="-0.02003"
                           yFract="-0.00237322"
                           z3="6.32821"
                           zFract="0.28479793"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34326"
                           xFract="0.75157109"
                           y3="0.01102"
                           yFract="0.00130569"
                           z3="8.43431"
                           zFract="0.37958191"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22988"
                           xFract="0.50117062"
                           y3="2.10518"
                           yFract="0.24942891"
                           z3="4.17579"
                           zFract="0.18792934"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33895"
                           xFract="0.75106043"
                           y3="4.2059"
                           yFract="0.49832938"
                           z3="4.22852"
                           zFract="0.19030243"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.14149"
                           xFract="0.25373104"
                           y3="6.31287"
                           yFract="0.74797038"
                           z3="6.37958"
                           zFract="0.28710981"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25571"
                           xFract="0.74119787"
                           y3="6.32843"
                           yFract="0.74981398"
                           z3="6.3597"
                           zFract="0.28621512"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01233"
                           xFract="0.0014609"
                           y3="6.3273"
                           yFract="0.74968009"
                           z3="8.40893"
                           zFract="0.37843969"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17309"
                           xFract="0.25747512"
                           y3="-0.01481"
                           yFract="-0.00175474"
                           z3="8.38986"
                           zFract="0.37758146"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31415"
                           xFract="0.74812204"
                           y3="4.21035"
                           yFract="0.49885664"
                           z3="8.50639"
                           zFract="0.38282583"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01321"
                           xFract="-0.00156517"
                           y3="6.31708"
                           yFract="0.74846919"
                           z3="4.26976"
                           zFract="0.19215842"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00119"
                           xFract="0.000141"
                           y3="2.09489"
                           yFract="0.24820972"
                           z3="8.43263"
                           zFract="0.3795063"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.26961"
                           xFract="0.74284479"
                           y3="2.1070"
                           yFract="0.24964455"
                           z3="6.35391"
                           zFract="0.28595455"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13284"
                           xFract="0.25270616"
                           y3="2.1330"
                           yFract="0.25272512"
                           z3="6.44023"
                           zFract="0.28983933"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21712"
                           xFract="0.49965877"
                           y3="2.04216"
                           yFract="0.24196209"
                           z3="8.57737"
                           zFract="0.38602025"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03039"
                           xFract="0.24056754"
                           y3="4.13538"
                           yFract="0.48997393"
                           z3="8.57746"
                           zFract="0.3860243"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31331"
                           xFract="0.74802251"
                           y3="-0.00474"
                           yFract="-0.00056161"
                           z3="4.20818"
                           zFract="0.18938704"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00155"
                           xFract="-0.00018365"
                           y3="0.00232"
                           yFract="0.00027488"
                           z3="6.40357"
                           zFract="0.28818947"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21375"
                           xFract="0.49925948"
                           y3="6.3476"
                           yFract="0.75208531"
                           z3="4.17991"
                           zFract="0.18811476"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11165"
                           xFract="0.2501955"
                           y3="0.01047"
                           yFract="0.00124052"
                           z3="4.23294"
                           zFract="0.19050135"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00425"
                           xFract="0.00050355"
                           y3="2.09108"
                           yFract="0.24775829"
                           z3="4.29155"
                           zFract="0.19313906"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07182"
                           xFract="0.2454763"
                           y3="4.20578"
                           yFract="0.49831517"
                           z3="4.20885"
                           zFract="0.18941719"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16448"
                           xFract="0.4934218"
                           y3="4.20774"
                           yFract="0.49854739"
                           z3="6.25058"
                           zFract="0.28130423"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.08966"
                           xFract="-0.01062322"
                           y3="2.22227"
                           yFract="0.26330213"
                           z3="6.41556"
                           zFract="0.28872907"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.24497"
                           xFract="0.26599171"
                           y3="-0.07615"
                           yFract="-0.00902251"
                           z3="6.35935"
                           zFract="0.28619937"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00312796"
                           y3="-0.04428"
                           yFract="-0.00524645"
                           z3="4.3586"
                           zFract="0.19615662"/>
                     <atom elementType="O"
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                           xFract="0.00842654"
                           y3="-0.01022"
                           yFract="-0.0012109"
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                           zFract="0.38130333"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24666469"
                           y3="2.12279"
                           yFract="0.2515154"
                           z3="4.19291"
                           zFract="0.18869982"/>
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                           xFract="0.26066469"
                           y3="2.06372"
                           yFract="0.24451659"
                           z3="8.6012"
                           zFract="0.38709271"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.5012737"
                           y3="2.09309"
                           yFract="0.24799645"
                           z3="6.12307"
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                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.09106"
                           xFract="0.48472275"
                           y3="4.38936"
                           yFract="0.52006635"
                           z3="10.02669"
                           zFract="0.45124617"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26913"
                           xFract="0.50582109"
                           y3="6.40399"
                           yFract="0.75876659"
                           z3="8.62093"
                           zFract="0.38798065"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05738"
                           xFract="-0.00679858"
                           y3="4.22472"
                           yFract="0.50055924"
                           z3="6.42411"
                           zFract="0.28911386"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22552"
                           xFract="0.50065403"
                           y3="-0.02109"
                           yFract="-0.00249882"
                           z3="6.32928"
                           zFract="0.28484608"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34139"
                           xFract="0.75134953"
                           y3="0.0119"
                           yFract="0.00140995"
                           z3="8.43541"
                           zFract="0.37963141"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23092"
                           xFract="0.50129384"
                           y3="2.11137"
                           yFract="0.25016232"
                           z3="4.17416"
                           zFract="0.18785599"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3373"
                           xFract="0.75086493"
                           y3="4.20368"
                           yFract="0.49806635"
                           z3="4.22982"
                           zFract="0.19036094"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1411"
                           xFract="0.25368483"
                           y3="6.31096"
                           yFract="0.74774408"
                           z3="6.3798"
                           zFract="0.28711971"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25389"
                           xFract="0.74098223"
                           y3="6.32764"
                           yFract="0.74972038"
                           z3="6.3600"
                           zFract="0.28622862"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01216"
                           xFract="0.00144076"
                           y3="6.32559"
                           yFract="0.74947749"
                           z3="8.41102"
                           zFract="0.37853375"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17378"
                           xFract="0.25755687"
                           y3="-0.01585"
                           yFract="-0.00187796"
                           z3="8.39132"
                           zFract="0.37764716"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31142"
                           xFract="0.74779858"
                           y3="4.21003"
                           yFract="0.49881872"
                           z3="8.51263"
                           zFract="0.38310666"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01437"
                           xFract="-0.00170261"
                           y3="6.3164"
                           yFract="0.74838863"
                           z3="4.27021"
                           zFract="0.19217867"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00112"
                           xFract="0.0001327"
                           y3="2.09559"
                           yFract="0.24829265"
                           z3="8.43599"
                           zFract="0.37965752"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.26839"
                           xFract="0.74270024"
                           y3="2.10703"
                           yFract="0.2496481"
                           z3="6.35767"
                           zFract="0.28612376"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13278"
                           xFract="0.25269905"
                           y3="2.13301"
                           yFract="0.2527263"
                           z3="6.44432"
                           zFract="0.2900234"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21549"
                           xFract="0.49946564"
                           y3="2.04642"
                           yFract="0.24246682"
                           z3="8.58366"
                           zFract="0.38630333"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.03674"
                           xFract="0.24131991"
                           y3="4.13326"
                           yFract="0.48972275"
                           z3="8.57836"
                           zFract="0.38606481"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31241"
                           xFract="0.74791588"
                           y3="-0.00525"
                           yFract="-0.00062204"
                           z3="4.20899"
                           zFract="0.18942349"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00282"
                           xFract="-0.00033412"
                           y3="0.00164"
                           yFract="0.00019431"
                           z3="6.40857"
                           zFract="0.28841449"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2150"
                           xFract="0.49940758"
                           y3="6.34792"
                           yFract="0.75212322"
                           z3="4.18048"
                           zFract="0.18814041"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11055"
                           xFract="0.25006517"
                           y3="0.01143"
                           yFract="0.00135427"
                           z3="4.23405"
                           zFract="0.19055131"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00521"
                           xFract="0.0006173"
                           y3="2.08982"
                           yFract="0.247609"
                           z3="4.29319"
                           zFract="0.19321287"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07093"
                           xFract="0.24537085"
                           y3="4.20469"
                           yFract="0.49818602"
                           z3="4.21007"
                           zFract="0.1894721"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16419"
                           xFract="0.49338744"
                           y3="4.21008"
                           yFract="0.49882464"
                           z3="6.2480"
                           zFract="0.28118812"/>
                     <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="-0.08814"
                           xFract="-0.01044313"
                           y3="2.22227"
                           yFract="0.26330213"
                           z3="6.41847"
                           zFract="0.28886004"/>
                     <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="2.24526"
                           xFract="0.26602607"
                           y3="-0.07647"
                           yFract="-0.00906043"
                           z3="6.36112"
                           zFract="0.28627903"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.02597"
                           xFract="-0.00307701"
                           y3="-0.04478"
                           yFract="-0.00530569"
                           z3="4.36145"
                           zFract="0.19628488"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07149"
                           xFract="0.00847038"
                           y3="-0.0102"
                           yFract="-0.00120853"
                           z3="8.47325"
                           zFract="0.38133438"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24652725"
                           y3="2.12347"
                           yFract="0.25159597"
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                           zFract="0.18856481"/>
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                           zFract="0.38742169"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.7500"
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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.54">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.48495616"
                           y3="4.39371"
                           yFract="0.52058175"
                           z3="10.03445"
                           zFract="0.45159541"/>
                     <atom elementType="Ni"
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                           x3="4.2688"
                           xFract="0.50578199"
                           y3="6.40375"
                           yFract="0.75873815"
                           z3="8.62226"
                           zFract="0.3880405"/>
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                           x3="-0.0577"
                           xFract="-0.00683649"
                           y3="4.22453"
                           yFract="0.50053673"
                           z3="6.42572"
                           zFract="0.28918632"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22534"
                           xFract="0.5006327"
                           y3="-0.02121"
                           yFract="-0.00251303"
                           z3="6.32969"
                           zFract="0.28486454"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34083"
                           xFract="0.75128318"
                           y3="0.01198"
                           yFract="0.00141943"
                           z3="8.43577"
                           zFract="0.37964761"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23102"
                           xFract="0.50130569"
                           y3="2.11153"
                           yFract="0.25018128"
                           z3="4.17402"
                           zFract="0.18784968"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33694"
                           xFract="0.75082227"
                           y3="4.20343"
                           yFract="0.49803673"
                           z3="4.23004"
                           zFract="0.19037084"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.14087"
                           xFract="0.25365758"
                           y3="6.31069"
                           yFract="0.74771209"
                           z3="6.3799"
                           zFract="0.28712421"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25358"
                           xFract="0.7409455"
                           y3="6.32758"
                           yFract="0.74971327"
                           z3="6.36009"
                           zFract="0.28623267"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01218"
                           xFract="0.00144313"
                           y3="6.32499"
                           yFract="0.7494064"
                           z3="8.41153"
                           zFract="0.37855671"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17396"
                           xFract="0.2575782"
                           y3="-0.01596"
                           yFract="-0.001891"
                           z3="8.39195"
                           zFract="0.37767552"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31112"
                           xFract="0.74776303"
                           y3="4.21001"
                           yFract="0.49881635"
                           z3="8.51419"
                           zFract="0.38317687"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01475"
                           xFract="-0.00174763"
                           y3="6.31631"
                           yFract="0.74837796"
                           z3="4.27045"
                           zFract="0.19218947"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00133"
                           xFract="0.00015758"
                           y3="2.09588"
                           yFract="0.24832701"
                           z3="8.43713"
                           zFract="0.37970882"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.26785"
                           xFract="0.74263626"
                           y3="2.10697"
                           yFract="0.249641"
                           z3="6.35867"
                           zFract="0.28616877"/>
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                           id="a22"
                           x3="2.13298"
                           xFract="0.25272275"
                           y3="2.13316"
                           yFract="0.25274408"
                           z3="6.44554"
                           zFract="0.29007831"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21479"
                           xFract="0.4993827"
                           y3="2.04754"
                           yFract="0.24259953"
                           z3="8.5856"
                           zFract="0.38639064"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0387"
                           xFract="0.24155213"
                           y3="4.13265"
                           yFract="0.48965047"
                           z3="8.57877"
                           zFract="0.38608326"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31226"
                           xFract="0.7478981"
                           y3="-0.00535"
                           yFract="-0.00063389"
                           z3="4.2093"
                           zFract="0.18943744"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.0031"
                           xFract="-0.0003673"
                           y3="0.00132"
                           yFract="0.0001564"
                           z3="6.40969"
                           zFract="0.2884649"/>
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                           id="a30"
                           x3="4.21531"
                           xFract="0.49944431"
                           y3="6.34807"
                           yFract="0.752141"
                           z3="4.18061"
                           zFract="0.18814626"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11022"
                           xFract="0.25002607"
                           y3="0.01173"
                           yFract="0.00138981"
                           z3="4.23441"
                           zFract="0.19056751"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="0.00539"
                           xFract="0.00063863"
                           y3="2.08952"
                           yFract="0.24757346"
                           z3="4.29364"
                           zFract="0.19323312"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07053"
                           xFract="0.24532346"
                           y3="4.20428"
                           yFract="0.49813744"
                           z3="4.2102"
                           zFract="0.18947795"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
                           x3="4.16391"
                           xFract="0.49335427"
                           y3="4.21066"
                           yFract="0.49889336"
                           z3="6.2475"
                           zFract="0.28116562"/>
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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="-0.08784"
                           xFract="-0.01040758"
                           y3="2.22229"
                           yFract="0.2633045"
                           z3="6.41934"
                           zFract="0.28889919"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
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                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.10127"
                           xFract="0.48593246"
                           y3="4.41006"
                           yFract="0.52251896"
                           z3="10.06111"
                           zFract="0.45279523"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26746"
                           xFract="0.50562322"
                           y3="6.4028"
                           yFract="0.75862559"
                           z3="8.62726"
                           zFract="0.38826553"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05858"
                           xFract="-0.00694076"
                           y3="4.2241"
                           yFract="0.50048578"
                           z3="6.43123"
                           zFract="0.28943429"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22441"
                           xFract="0.50052251"
                           y3="-0.02139"
                           yFract="-0.00253436"
                           z3="6.33114"
                           zFract="0.28492979"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33873"
                           xFract="0.75103436"
                           y3="0.01211"
                           yFract="0.00143483"
                           z3="8.43716"
                           zFract="0.37971017"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23103"
                           xFract="0.50130687"
                           y3="2.10993"
                           yFract="0.24999171"
                           z3="4.17404"
                           zFract="0.18785059"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33608"
                           xFract="0.75072038"
                           y3="4.20298"
                           yFract="0.49798341"
                           z3="4.23071"
                           zFract="0.19040099"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1399"
                           xFract="0.25354265"
                           y3="6.31009"
                           yFract="0.747641"
                           z3="6.38027"
                           zFract="0.28714086"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.2527"
                           xFract="0.74084123"
                           y3="6.32749"
                           yFract="0.74970261"
                           z3="6.36057"
                           zFract="0.28625428"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01234"
                           xFract="0.00146209"
                           y3="6.32274"
                           yFract="0.74913981"
                           z3="8.41325"
                           zFract="0.37863411"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17457"
                           xFract="0.25765047"
                           y3="-0.01614"
                           yFract="-0.00191232"
                           z3="8.39444"
                           zFract="0.37778758"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31056"
                           xFract="0.74769668"
                           y3="4.21003"
                           yFract="0.49881872"
                           z3="8.51955"
                           zFract="0.38341809"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0161"
                           xFract="-0.00190758"
                           y3="6.31608"
                           yFract="0.74835071"
                           z3="4.27146"
                           zFract="0.19223492"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00235"
                           xFract="0.00027844"
                           y3="2.09699"
                           yFract="0.24845853"
                           z3="8.44151"
                           zFract="0.37990594"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.26562"
                           xFract="0.74237204"
                           y3="2.10674"
                           yFract="0.24961374"
                           z3="6.36224"
                           zFract="0.28632943"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13399"
                           xFract="0.25284242"
                           y3="2.13389"
                           yFract="0.25283057"
                           z3="6.45006"
                           zFract="0.29028173"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21198"
                           xFract="0.49904976"
                           y3="2.05153"
                           yFract="0.24307227"
                           z3="8.59294"
                           zFract="0.38672097"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.04612"
                           xFract="0.24243128"
                           y3="4.13036"
                           yFract="0.48937915"
                           z3="8.58047"
                           zFract="0.38615977"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31185"
                           xFract="0.74784953"
                           y3="-0.00563"
                           yFract="-0.00066706"
                           z3="4.21048"
                           zFract="0.18949055"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00404"
                           xFract="-0.00047867"
                           y3="0.00005"
                           yFract="0.00000592"
                           z3="6.41328"
                           zFract="0.28862646"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2163"
                           xFract="0.49956161"
                           y3="6.34866"
                           yFract="0.7522109"
                           z3="4.18102"
                           zFract="0.18816472"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10907"
                           xFract="0.24988981"
                           y3="0.01287"
                           yFract="0.00152488"
                           z3="4.23577"
                           zFract="0.19062871"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00595"
                           xFract="0.00070498"
                           y3="2.08852"
                           yFract="0.24745498"
                           z3="4.29527"
                           zFract="0.19330648"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06883"
                           xFract="0.24512204"
                           y3="4.20273"
                           yFract="0.49795379"
                           z3="4.21043"
                           zFract="0.1894883"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16273"
                           xFract="0.49321445"
                           y3="4.2127"
                           yFract="0.49913507"
                           z3="6.24606"
                           zFract="0.28110081"/>
                     <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="-0.08679"
                           xFract="-0.01028318"
                           y3="2.22237"
                           yFract="0.26331398"
                           z3="6.42274"
                           zFract="0.28905221"/>
                     <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="2.24568"
                           xFract="0.26607583"
                           y3="-0.07744"
                           yFract="-0.00917536"
                           z3="6.36195"
                           zFract="0.28631638"/>
                     <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="-0.0261"
                           xFract="-0.00309242"
                           y3="-0.04427"
                           yFract="-0.00524526"
                           z3="4.36561"
                           zFract="0.1964721"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07087"
                           xFract="0.00839692"
                           y3="-0.01093"
                           yFract="-0.00129502"
                           z3="8.47489"
                           zFract="0.38140819"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24639218"
                           y3="2.12429"
                           yFract="0.25169313"
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                           zFract="0.18836994"/>
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                           yFract="0.24423815"
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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="0.50007701"
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                           yFract="0.24854028"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75334479"
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                           yFract="0.26726185"
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                           xFract="0.73804621"
                           y3="2.09465"
                           yFract="0.24818128"
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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="-0.00420498"
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                           yFract="0.73768483"
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                           zFract="0.28741764"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.25145142"
                           y3="4.28981"
                           yFract="0.50827133"
                           z3="6.30692"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.57">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.42807"
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                           yFract="0.50049289"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           z3="0.0000"
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                           yFract="0.00140166"
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                           y3="2.10402"
                           yFract="0.24929147"
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                           y3="4.20336"
                           yFract="0.49802844"
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                           zFract="0.19042079"/>
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                           xFract="0.25339336"
                           y3="6.31016"
                           yFract="0.74764929"
                           z3="6.38068"
                           zFract="0.28715932"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3277"
                           yFract="0.74972749"
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                           zFract="0.28629253"/>
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                           yFract="0.74884479"
                           z3="8.41479"
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                           y3="-0.01589"
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                           y3="4.21025"
                           yFract="0.49884479"
                           z3="8.52448"
                           zFract="0.38363996"/>
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                           yFract="0.74834597"
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                           y3="2.09824"
                           yFract="0.24860664"
                           z3="8.44646"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           yFract="0.2500"
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                           yFract="0.24958531"
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                           z3="8.60112"
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                           yFract="0.5000"
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                           y3="4.12789"
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                           z3="8.58266"
                           zFract="0.38625833"/>
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                           xFract="0.74783294"
                           y3="-0.00573"
                           yFract="-0.00067891"
                           z3="4.21186"
                           zFract="0.18955266"/>
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                           xFract="-0.00057227"
                           y3="-0.00152"
                           yFract="-0.00018009"
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                           xFract="0.49964573"
                           y3="6.34942"
                           yFract="0.75230095"
                           z3="4.1813"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0141"
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                           y3="2.1100"
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                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
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                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
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                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.12313"
                           xFract="0.48852251"
                           y3="4.4468"
                           yFract="0.52687204"
                           z3="10.1114"
                           zFract="0.45505851"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26393"
                           xFract="0.50520498"
                           y3="6.4004"
                           yFract="0.75834123"
                           z3="8.6385"
                           zFract="0.38877138"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05922"
                           xFract="-0.00701659"
                           y3="4.22422"
                           yFract="0.5005"
                           z3="6.44143"
                           zFract="0.28989334"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22125"
                           xFract="0.5001481"
                           y3="-0.02077"
                           yFract="-0.0024609"
                           z3="6.33411"
                           zFract="0.28506346"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33408"
                           xFract="0.75048341"
                           y3="0.01155"
                           yFract="0.00136848"
                           z3="8.44047"
                           zFract="0.37985914"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22972"
                           xFract="0.50115166"
                           y3="2.09787"
                           yFract="0.2485628"
                           z3="4.17611"
                           zFract="0.18794374"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33598"
                           xFract="0.75070853"
                           y3="4.20375"
                           yFract="0.49807464"
                           z3="4.23159"
                           zFract="0.19044059"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13734"
                           xFract="0.25323934"
                           y3="6.31023"
                           yFract="0.74765758"
                           z3="6.3811"
                           zFract="0.28717822"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25186"
                           xFract="0.74074171"
                           y3="6.32791"
                           yFract="0.74975237"
                           z3="6.3623"
                           zFract="0.28633213"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0130"
                           xFract="0.00154028"
                           y3="6.31766"
                           yFract="0.74853791"
                           z3="8.41639"
                           zFract="0.37877543"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17564"
                           xFract="0.25777725"
                           y3="-0.01562"
                           yFract="-0.00185071"
                           z3="8.40063"
                           zFract="0.37806616"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31156"
                           xFract="0.74781517"
                           y3="4.21049"
                           yFract="0.49887322"
                           z3="8.5296"
                           zFract="0.38387039"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01888"
                           xFract="-0.00223697"
                           y3="6.31599"
                           yFract="0.74834005"
                           z3="4.27418"
                           zFract="0.19235734"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00569"
                           xFract="0.00067417"
                           y3="2.09954"
                           yFract="0.24876066"
                           z3="8.45161"
                           zFract="0.38036049"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.25979"
                           xFract="0.74168128"
                           y3="2.10624"
                           yFract="0.2495545"
                           z3="6.36956"
                           zFract="0.28665887"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1372"
                           xFract="0.25322275"
                           y3="2.1362"
                           yFract="0.25310427"
                           z3="6.45989"
                           zFract="0.29072412"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20489"
                           xFract="0.49820972"
                           y3="2.05958"
                           yFract="0.24402607"
                           z3="8.60963"
                           zFract="0.3874721"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.06293"
                           xFract="0.24442299"
                           y3="4.12532"
                           yFract="0.48878199"
                           z3="8.58494"
                           zFract="0.38636094"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31157"
                           xFract="0.74781635"
                           y3="-0.00583"
                           yFract="-0.00069076"
                           z3="4.21329"
                           zFract="0.18961701"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00564"
                           xFract="-0.00066825"
                           y3="-0.00315"
                           yFract="-0.00037322"
                           z3="6.41896"
                           zFract="0.28888209"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21776"
                           xFract="0.4997346"
                           y3="6.35022"
                           yFract="0.75239573"
                           z3="4.18159"
                           zFract="0.18819037"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10669"
                           xFract="0.24960782"
                           y3="0.01539"
                           yFract="0.00182346"
                           z3="4.23885"
                           zFract="0.19076733"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00668"
                           xFract="0.00079147"
                           y3="2.08685"
                           yFract="0.24725711"
                           z3="4.2988"
                           zFract="0.19346535"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06429"
                           xFract="0.24458412"
                           y3="4.19909"
                           yFract="0.49752251"
                           z3="4.20983"
                           zFract="0.1894613"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15969"
                           xFract="0.49285427"
                           y3="4.21659"
                           yFract="0.49959597"
                           z3="6.24455"
                           zFract="0.28103285"/>
                     <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="-0.08482"
                           xFract="-0.01004976"
                           y3="2.22249"
                           yFract="0.2633282"
                           z3="6.43078"
                           zFract="0.28941404"/>
                     <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="2.24642"
                           xFract="0.26616351"
                           y3="-0.07943"
                           yFract="-0.00941114"
                           z3="6.3622"
                           zFract="0.28632763"/>
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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="-0.00320498"
                           y3="-0.04263"
                           yFract="-0.00505095"
                           z3="4.37321"
                           zFract="0.19681413"/>
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                           xFract="0.00814573"
                           y3="-0.01285"
                           yFract="-0.00152251"
                           z3="8.47858"
                           zFract="0.38157426"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24621801"
                           y3="2.12553"
                           yFract="0.25184005"
                           z3="4.17774"
                           zFract="0.1880171"/>
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                           xFract="0.26074763"
                           y3="2.05819"
                           yFract="0.24386137"
                           z3="8.64293"
                           zFract="0.38897075"/>
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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="0.49881398"
                           y3="2.10317"
                           yFract="0.24919076"
                           z3="6.12348"
                           zFract="0.27558416"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73461493"
                           y3="-0.00308"
                           yFract="-0.00036493"
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                           zFract="0.2845324"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50117773"
                           y3="0.18324"
                           yFract="0.0217109"
                           z3="4.24008"
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                           xFract="0.50271682"
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                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.12927"
                           xFract="0.48925"
                           y3="4.4535"
                           yFract="0.52766588"
                           z3="10.11455"
                           zFract="0.45520027"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26382"
                           xFract="0.50519194"
                           y3="6.40068"
                           yFract="0.75837441"
                           z3="8.63979"
                           zFract="0.38882943"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05911"
                           xFract="-0.00700355"
                           y3="4.22389"
                           yFract="0.5004609"
                           z3="6.44138"
                           zFract="0.28989109"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22035"
                           xFract="0.50004147"
                           y3="-0.02056"
                           yFract="-0.00243602"
                           z3="6.3343"
                           zFract="0.28507201"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33338"
                           xFract="0.75040047"
                           y3="0.01122"
                           yFract="0.00132938"
                           z3="8.4413"
                           zFract="0.37989649"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22897"
                           xFract="0.5010628"
                           y3="2.09759"
                           yFract="0.24852962"
                           z3="4.17675"
                           zFract="0.18797255"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33698"
                           xFract="0.75082701"
                           y3="4.20299"
                           yFract="0.4979846"
                           z3="4.23196"
                           zFract="0.19045725"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13711"
                           xFract="0.25321209"
                           y3="6.31052"
                           yFract="0.74769194"
                           z3="6.38128"
                           zFract="0.28718632"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25185"
                           xFract="0.74074052"
                           y3="6.32787"
                           yFract="0.74974763"
                           z3="6.36376"
                           zFract="0.28639784"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01327"
                           xFract="0.00157227"
                           y3="6.31713"
                           yFract="0.74847512"
                           z3="8.41707"
                           zFract="0.37880603"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17543"
                           xFract="0.25775237"
                           y3="-0.01529"
                           yFract="-0.00181161"
                           z3="8.40166"
                           zFract="0.37811251"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31099"
                           xFract="0.74774763"
                           y3="4.21096"
                           yFract="0.49892891"
                           z3="8.53082"
                           zFract="0.38392529"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01884"
                           xFract="-0.00223223"
                           y3="6.31587"
                           yFract="0.74832583"
                           z3="4.27493"
                           zFract="0.19239109"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00667"
                           xFract="0.00079028"
                           y3="2.09969"
                           yFract="0.24877844"
                           z3="8.45339"
                           zFract="0.38044059"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.25855"
                           xFract="0.74153436"
                           y3="2.10673"
                           yFract="0.24961256"
                           z3="6.37077"
                           zFract="0.28671332"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13786"
                           xFract="0.25330095"
                           y3="2.13707"
                           yFract="0.25320735"
                           z3="6.46151"
                           zFract="0.29079703"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20379"
                           xFract="0.49807938"
                           y3="2.06059"
                           yFract="0.24414573"
                           z3="8.61299"
                           zFract="0.38762331"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.06618"
                           xFract="0.24480806"
                           y3="4.12439"
                           yFract="0.4886718"
                           z3="8.58624"
                           zFract="0.38641944"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31183"
                           xFract="0.74784716"
                           y3="-0.00552"
                           yFract="-0.00065403"
                           z3="4.21381"
                           zFract="0.18964041"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00569"
                           xFract="-0.00067417"
                           y3="-0.00345"
                           yFract="-0.00040877"
                           z3="6.41912"
                           zFract="0.28888929"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21721"
                           xFract="0.49966943"
                           y3="6.35035"
                           yFract="0.75241114"
                           z3="4.18182"
                           zFract="0.18820072"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10617"
                           xFract="0.24954621"
                           y3="0.0156"
                           yFract="0.00184834"
                           z3="4.2393"
                           zFract="0.19078758"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00656"
                           xFract="0.00077725"
                           y3="2.08695"
                           yFract="0.24726896"
                           z3="4.29973"
                           zFract="0.1935072"/>
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                           id="a36"
                           x3="2.06348"
                           xFract="0.24448815"
                           y3="4.19851"
                           yFract="0.49745379"
                           z3="4.2094"
                           zFract="0.18944194"/>
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                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="4.15974"
                           xFract="0.49286019"
                           y3="4.21702"
                           yFract="0.49964692"
                           z3="6.24509"
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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="-0.00996445"
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                           yFract="0.26331991"
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                           zFract="0.28949955"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a40 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.13229"
                           xFract="0.48960782"
                           y3="4.45656"
                           yFract="0.52802844"
                           z3="10.11978"
                           zFract="0.45543564"/>
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                           x3="4.26415"
                           xFract="0.50523104"
                           y3="6.40123"
                           yFract="0.75843957"
                           z3="8.63994"
                           zFract="0.38883618"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05887"
                           xFract="-0.00697512"
                           y3="4.22335"
                           yFract="0.50039692"
                           z3="6.43985"
                           zFract="0.28982223"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21965"
                           xFract="0.49995853"
                           y3="-0.0204"
                           yFract="-0.00241706"
                           z3="6.33416"
                           zFract="0.28506571"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33318"
                           xFract="0.75037678"
                           y3="0.01092"
                           yFract="0.00129384"
                           z3="8.44193"
                           zFract="0.37992484"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22808"
                           xFract="0.50095735"
                           y3="2.09952"
                           yFract="0.24875829"
                           z3="4.17708"
                           zFract="0.1879874"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33815"
                           xFract="0.75096564"
                           y3="4.20181"
                           yFract="0.49784479"
                           z3="4.2323"
                           zFract="0.19047255"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13721"
                           xFract="0.25322393"
                           y3="6.31085"
                           yFract="0.74773104"
                           z3="6.38155"
                           zFract="0.28719847"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.2519"
                           xFract="0.74074645"
                           y3="6.32773"
                           yFract="0.74973104"
                           z3="6.36559"
                           zFract="0.2864802"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01361"
                           xFract="0.00161256"
                           y3="6.31722"
                           yFract="0.74848578"
                           z3="8.41766"
                           zFract="0.37883258"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1749"
                           xFract="0.25768957"
                           y3="-0.01494"
                           yFract="-0.00177014"
                           z3="8.40212"
                           zFract="0.37813321"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30955"
                           xFract="0.74757701"
                           y3="4.2116"
                           yFract="0.49900474"
                           z3="8.53114"
                           zFract="0.38393969"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01832"
                           xFract="-0.00217062"
                           y3="6.31568"
                           yFract="0.74830332"
                           z3="4.27557"
                           zFract="0.19241989"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.00751"
                           xFract="0.00088981"
                           y3="2.09949"
                           yFract="0.24875474"
                           z3="8.45433"
                           zFract="0.3804829"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.25778"
                           xFract="0.74144313"
                           y3="2.10755"
                           yFract="0.24970972"
                           z3="6.37141"
                           zFract="0.28674212"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13825"
                           xFract="0.25334716"
                           y3="2.13799"
                           yFract="0.25331635"
                           z3="6.4623"
                           zFract="0.29083258"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20342"
                           xFract="0.49803555"
                           y3="2.0607"
                           yFract="0.24415877"
                           z3="8.61522"
                           zFract="0.38772367"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.06819"
                           xFract="0.24504621"
                           y3="4.12387"
                           yFract="0.48861019"
                           z3="8.5875"
                           zFract="0.38647615"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3122"
                           xFract="0.747891"
                           y3="-0.0050"
                           yFract="-0.00059242"
                           z3="4.21412"
                           zFract="0.18965437"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00548"
                           xFract="-0.00064929"
                           y3="-0.00328"
                           yFract="-0.00038863"
                           z3="6.41852"
                           zFract="0.28886229"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21617"
                           xFract="0.49954621"
                           y3="6.35024"
                           yFract="0.7523981"
                           z3="4.18215"
                           zFract="0.18821557"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10583"
                           xFract="0.24950592"
                           y3="0.0155"
                           yFract="0.00183649"
                           z3="4.23938"
                           zFract="0.19079118"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00627"
                           xFract="0.00074289"
                           y3="2.08732"
                           yFract="0.2473128"
                           z3="4.30053"
                           zFract="0.1935432"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06313"
                           xFract="0.24444668"
                           y3="4.19828"
                           yFract="0.49742654"
                           z3="4.2089"
                           zFract="0.18941944"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.16028"
                           xFract="0.49292417"
                           y3="4.21701"
                           yFract="0.49964573"
                           z3="6.24609"
                           zFract="0.28110216"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.08332"
                           xFract="-0.00987204"
                           y3="2.22227"
                           yFract="0.26330213"
                           z3="6.43403"
                           zFract="0.28956031"/>
                     <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="2.24575"
                           xFract="0.26608412"
                           y3="-0.07916"
                           yFract="-0.00937915"
                           z3="6.3628"
                           zFract="0.28635464"/>
                     <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="-0.02843"
                           xFract="-0.00336848"
                           y3="-0.04311"
                           yFract="-0.00510782"
                           z3="4.37492"
                           zFract="0.19689109"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06765"
                           xFract="0.0080154"
                           y3="-0.01362"
                           yFract="-0.00161374"
                           z3="8.47983"
                           zFract="0.38163051"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24625118"
                           y3="2.12456"
                           yFract="0.25172512"
                           z3="4.17533"
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                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.14402"
                           xFract="0.49099763"
                           y3="4.4676"
                           yFract="0.52933649"
                           z3="10.14203"
                           zFract="0.45643699"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2648"
                           xFract="0.50530806"
                           y3="6.40193"
                           yFract="0.75852251"
                           z3="8.64102"
                           zFract="0.38888479"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05786"
                           xFract="-0.00685545"
                           y3="4.22199"
                           yFract="0.50023578"
                           z3="6.43663"
                           zFract="0.28967732"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21751"
                           xFract="0.49970498"
                           y3="-0.01989"
                           yFract="-0.00235664"
                           z3="6.33415"
                           zFract="0.28506526"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33269"
                           xFract="0.75031872"
                           y3="0.01026"
                           yFract="0.00121564"
                           z3="8.44399"
                           zFract="0.38001755"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22449"
                           xFract="0.50053199"
                           y3="2.10366"
                           yFract="0.24924882"
                           z3="4.1771"
                           zFract="0.1879883"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34079"
                           xFract="0.75127844"
                           y3="4.19961"
                           yFract="0.49758412"
                           z3="4.23313"
                           zFract="0.1905099"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13733"
                           xFract="0.25323815"
                           y3="6.31192"
                           yFract="0.74785782"
                           z3="6.38371"
                           zFract="0.28729568"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25199"
                           xFract="0.74075711"
                           y3="6.32735"
                           yFract="0.74968602"
                           z3="6.37209"
                           zFract="0.28677273"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01558"
                           xFract="0.00184597"
                           y3="6.31736"
                           yFract="0.74850237"
                           z3="8.42056"
                           zFract="0.3789631"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17271"
                           xFract="0.25743009"
                           y3="-0.01369"
                           yFract="-0.00162204"
                           z3="8.40402"
                           zFract="0.37821872"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30492"
                           xFract="0.74702844"
                           y3="4.21382"
                           yFract="0.49926777"
                           z3="8.5325"
                           zFract="0.3840009"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01662"
                           xFract="-0.00196919"
                           y3="6.31504"
                           yFract="0.74822749"
                           z3="4.27817"
                           zFract="0.1925369"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.01074"
                           xFract="0.00127251"
                           y3="2.0992"
                           yFract="0.24872038"
                           z3="8.45842"
                           zFract="0.38066697"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.25527"
                           xFract="0.74114573"
                           y3="2.11023"
                           yFract="0.25002725"
                           z3="6.37435"
                           zFract="0.28687444"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13983"
                           xFract="0.25353436"
                           y3="2.14194"
                           yFract="0.25378436"
                           z3="6.46556"
                           zFract="0.2909793"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20221"
                           xFract="0.49789218"
                           y3="2.06041"
                           yFract="0.24412441"
                           z3="8.62425"
                           zFract="0.38813006"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07576"
                           xFract="0.24594313"
                           y3="4.12187"
                           yFract="0.48837322"
                           z3="8.59328"
                           zFract="0.38673627"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31321"
                           xFract="0.74801066"
                           y3="-0.00297"
                           yFract="-0.0003519"
                           z3="4.21542"
                           zFract="0.18971287"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00469"
                           xFract="-0.00055569"
                           y3="-0.00236"
                           yFract="-0.00027962"
                           z3="6.41666"
                           zFract="0.28877858"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21258"
                           xFract="0.49912085"
                           y3="6.34952"
                           yFract="0.7523128"
                           z3="4.1838"
                           zFract="0.18828983"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10496"
                           xFract="0.24940284"
                           y3="0.01524"
                           yFract="0.00180569"
                           z3="4.23951"
                           zFract="0.19079703"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00519"
                           xFract="0.00061493"
                           y3="2.08839"
                           yFract="0.24743957"
                           z3="4.30355"
                           zFract="0.19367912"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06224"
                           xFract="0.24434123"
                           y3="4.19744"
                           yFract="0.49732701"
                           z3="4.20719"
                           zFract="0.18934248"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.1614"
                           xFract="0.49305687"
                           y3="4.21666"
                           yFract="0.49960427"
                           z3="6.24992"
                           zFract="0.28127453"/>
                     <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="-0.08009"
                           xFract="-0.00948934"
                           y3="2.22157"
                           yFract="0.26321919"
                           z3="6.43813"
                           zFract="0.28974482"/>
                     <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="2.24334"
                           xFract="0.26579858"
                           y3="-0.0771"
                           yFract="-0.00913507"
                           z3="6.36446"
                           zFract="0.28642934"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.03189"
                           xFract="-0.00377844"
                           y3="-0.04446"
                           yFract="-0.00526777"
                           z3="4.37592"
                           zFract="0.19693609"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06528"
                           xFract="0.0077346"
                           y3="-0.01472"
                           yFract="-0.00174408"
                           z3="8.48111"
                           zFract="0.38168812"/>
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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="0.24629976"
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                           yFract="0.25144076"
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                           zFract="0.18774707"/>
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                           xFract="0.26029502"
                           y3="2.05441"
                           yFract="0.24341351"
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                           zFract="0.390009"/>
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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="0.49827133"
                           y3="2.09515"
                           yFract="0.24824052"
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                           zFract="0.27541314"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a40 a69" 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.65">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.49104739"
                           y3="4.46789"
                           yFract="0.52937085"
                           z3="10.14305"
                           zFract="0.4564829"/>
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                           xFract="0.50530213"
                           y3="6.40178"
                           yFract="0.75850474"
                           z3="8.64111"
                           zFract="0.38888884"/>
                     <atom elementType="Ni"
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                           x3="-0.05782"
                           xFract="-0.00685071"
                           y3="4.22203"
                           yFract="0.50024052"
                           z3="6.43685"
                           zFract="0.28968722"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21751"
                           xFract="0.49970498"
                           y3="-0.01989"
                           yFract="-0.00235664"
                           z3="6.33422"
                           zFract="0.28506841"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33271"
                           xFract="0.75032109"
                           y3="0.0103"
                           yFract="0.00122038"
                           z3="8.44402"
                           zFract="0.3800189"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22435"
                           xFract="0.5005154"
                           y3="2.10341"
                           yFract="0.24921919"
                           z3="4.17694"
                           zFract="0.1879811"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34065"
                           xFract="0.75126185"
                           y3="4.19981"
                           yFract="0.49760782"
                           z3="4.23311"
                           zFract="0.190509"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1373"
                           xFract="0.2532346"
                           y3="6.31193"
                           yFract="0.747859"
                           z3="6.38392"
                           zFract="0.28730513"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25199"
                           xFract="0.74075711"
                           y3="6.32737"
                           yFract="0.74968839"
                           z3="6.37224"
                           zFract="0.28677948"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01572"
                           xFract="0.00186256"
                           y3="6.31734"
                           yFract="0.7485"
                           z3="8.42074"
                           zFract="0.3789712"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17262"
                           xFract="0.25741943"
                           y3="-0.01366"
                           yFract="-0.00161848"
                           z3="8.4041"
                           zFract="0.37822232"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30487"
                           xFract="0.74702251"
                           y3="4.21386"
                           yFract="0.49927251"
                           z3="8.53256"
                           zFract="0.3840036"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0166"
                           xFract="-0.00196682"
                           y3="6.31503"
                           yFract="0.7482263"
                           z3="4.27828"
                           zFract="0.19254185"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.01085"
                           xFract="0.00128555"
                           y3="2.09925"
                           yFract="0.2487263"
                           z3="8.45862"
                           zFract="0.38067597"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.25524"
                           xFract="0.74114218"
                           y3="2.11026"
                           yFract="0.25003081"
                           z3="6.37451"
                           zFract="0.28688164"/>
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                           x3="2.13989"
                           xFract="0.25354147"
                           y3="2.14213"
                           yFract="0.25380687"
                           z3="6.4657"
                           zFract="0.2909856"/>
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                           x3="4.20219"
                           xFract="0.49788981"
                           y3="2.06031"
                           yFract="0.24411256"
                           z3="8.62462"
                           zFract="0.38814671"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.0760"
                           xFract="0.24597156"
                           y3="4.1218"
                           yFract="0.48836493"
                           z3="8.59359"
                           zFract="0.38675023"/>
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                           id="a28"
                           x3="6.3132"
                           xFract="0.74800948"
                           y3="-0.0029"
                           yFract="-0.0003436"
                           z3="4.21547"
                           zFract="0.18971512"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00467"
                           xFract="-0.00055332"
                           y3="-0.00229"
                           yFract="-0.00027133"
                           z3="6.41666"
                           zFract="0.28877858"/>
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                           id="a30"
                           x3="4.21251"
                           xFract="0.49911256"
                           y3="6.34946"
                           yFract="0.75230569"
                           z3="4.1839"
                           zFract="0.18829433"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10499"
                           xFract="0.2494064"
                           y3="0.01525"
                           yFract="0.00180687"
                           z3="4.23949"
                           zFract="0.19079613"/>
                     <atom elementType="Zn"
                           id="a34"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00516"
                           xFract="0.00061137"
                           y3="2.08838"
                           yFract="0.24743839"
                           z3="4.30366"
                           zFract="0.19368407"/>
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                           id="a36"
                           x3="2.06227"
                           xFract="0.24434479"
                           y3="4.19742"
                           yFract="0.49732464"
                           z3="4.20716"
                           zFract="0.18934113"/>
                     <atom elementType="Zn"
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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="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.16132"
                           xFract="0.49304739"
                           y3="4.21661"
                           yFract="0.49959834"
                           z3="6.25005"
                           zFract="0.28128038"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a20 a36" order="S"/>
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                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.15355"
                           xFract="0.49212678"
                           y3="4.47171"
                           yFract="0.52982346"
                           z3="10.1481"
                           zFract="0.45671017"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26346"
                           xFract="0.50514929"
                           y3="6.39986"
                           yFract="0.75827725"
                           z3="8.64273"
                           zFract="0.38896175"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05734"
                           xFract="-0.00679384"
                           y3="4.22326"
                           yFract="0.50038626"
                           z3="6.44259"
                           zFract="0.28994554"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21773"
                           xFract="0.49973104"
                           y3="-0.01984"
                           yFract="-0.00235071"
                           z3="6.33606"
                           zFract="0.28515122"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33317"
                           xFract="0.75037559"
                           y3="0.01127"
                           yFract="0.00133531"
                           z3="8.44398"
                           zFract="0.3800171"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2227"
                           xFract="0.50031991"
                           y3="2.09827"
                           yFract="0.24861019"
                           z3="4.17413"
                           zFract="0.18785464"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33695"
                           xFract="0.75082346"
                           y3="4.20408"
                           yFract="0.49811374"
                           z3="4.23245"
                           zFract="0.1904793"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13644"
                           xFract="0.2531327"
                           y3="6.31195"
                           yFract="0.74786137"
                           z3="6.38793"
                           zFract="0.2874856"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25165"
                           xFract="0.74071682"
                           y3="6.32769"
                           yFract="0.7497263"
                           z3="6.37357"
                           zFract="0.28683933"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01844"
                           xFract="0.00218483"
                           y3="6.31662"
                           yFract="0.74841469"
                           z3="8.42377"
                           zFract="0.37910756"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17143"
                           xFract="0.25727844"
                           y3="-0.01324"
                           yFract="-0.00156872"
                           z3="8.40545"
                           zFract="0.37828308"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30594"
                           xFract="0.74714929"
                           y3="4.21405"
                           yFract="0.49929502"
                           z3="8.53335"
                           zFract="0.38403915"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01676"
                           xFract="-0.00198578"
                           y3="6.31498"
                           yFract="0.74822038"
                           z3="4.27993"
                           zFract="0.19261611"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.01246"
                           xFract="0.0014763"
                           y3="2.10068"
                           yFract="0.24889573"
                           z3="8.46189"
                           zFract="0.38082313"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.25531"
                           xFract="0.74115047"
                           y3="2.11016"
                           yFract="0.25001896"
                           z3="6.37699"
                           zFract="0.28699325"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14097"
                           xFract="0.25366943"
                           y3="2.14509"
                           yFract="0.25415758"
                           z3="6.46815"
                           zFract="0.29109586"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20196"
                           xFract="0.49786256"
                           y3="2.05803"
                           yFract="0.24384242"
                           z3="8.63036"
                           zFract="0.38840504"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.07925"
                           xFract="0.24635664"
                           y3="4.12063"
                           yFract="0.4882263"
                           z3="8.5993"
                           zFract="0.3870072"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31247"
                           xFract="0.74792299"
                           y3="-0.00191"
                           yFract="-0.0002263"
                           z3="4.21638"
                           zFract="0.18975608"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00442"
                           xFract="-0.0005237"
                           y3="-0.00112"
                           yFract="-0.0001327"
                           z3="6.41713"
                           zFract="0.28879973"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21212"
                           xFract="0.49906635"
                           y3="6.34844"
                           yFract="0.75218483"
                           z3="4.1859"
                           zFract="0.18838434"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10573"
                           xFract="0.24949408"
                           y3="0.01534"
                           yFract="0.00181754"
                           z3="4.23922"
                           zFract="0.19078398"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00468"
                           xFract="0.0005545"
                           y3="2.08785"
                           yFract="0.24737559"
                           z3="4.30489"
                           zFract="0.19373942"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06318"
                           xFract="0.24445261"
                           y3="4.19716"
                           yFract="0.49729384"
                           z3="4.20719"
                           zFract="0.18934248"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15909"
                           xFract="0.49278318"
                           y3="4.21547"
                           yFract="0.49946327"
                           z3="6.25185"
                           zFract="0.28136139"/>
                     <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="-0.0776"
                           xFract="-0.00919431"
                           y3="2.22091"
                           yFract="0.263141"
                           z3="6.43737"
                           zFract="0.28971062"/>
                     <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="2.24065"
                           xFract="0.26547986"
                           y3="-0.07371"
                           yFract="-0.00873341"
                           z3="6.36573"
                           zFract="0.2864865"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.00411493"
                           y3="-0.04462"
                           yFract="-0.00528673"
                           z3="4.37386"
                           zFract="0.19684338"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0630"
                           xFract="0.00746445"
                           y3="-0.01495"
                           yFract="-0.00177133"
                           z3="8.48053"
                           zFract="0.38166202"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24614455"
                           y3="2.12153"
                           yFract="0.25136611"
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                           zFract="0.18764671"/>
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                           xFract="0.26008768"
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                           yFract="0.24326303"
                           z3="8.67569"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49799882"
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                           yFract="0.24806161"
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                           zFract="0.27539604"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           y3="0.0000"
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                           yFract="-0.02254976"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75295735"
                           y3="2.25624"
                           yFract="0.26732701"
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                           xFract="0.73666232"
                           y3="2.09448"
                           yFract="0.24816114"
                           z3="8.50892"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="-0.00478791"
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                           yFract="0.73713863"
                           z3="6.39807"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.11709"
                           xFract="0.25084005"
                           y3="4.28614"
                           yFract="0.50783649"
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                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.68">
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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="4.47124"
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                           y3="0.0000"
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                           z3="4.17448"
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                           y3="4.20355"
                           yFract="0.49805095"
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                           y3="6.31195"
                           yFract="0.74786137"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="6.32765"
                           yFract="0.74972156"
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                           yFract="0.49929265"
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                           yFract="0.74822038"
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                           y3="2.1005"
                           yFract="0.24887441"
                           z3="8.46149"
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                           zFract="0.38697525"/>
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                           xFract="0.74793365"
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                           yFract="-0.00014929"
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                           y3="6.34857"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
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                           yFract="0.00181635"
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                     <bond atomRefs2="a37 a72" order="S"/>
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                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
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                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.16413"
                           xFract="0.49338033"
                           y3="4.47562"
                           yFract="0.53028673"
                           z3="10.16174"
                           zFract="0.45732403"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26193"
                           xFract="0.50496801"
                           y3="6.40001"
                           yFract="0.75829502"
                           z3="8.64521"
                           zFract="0.38907336"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05736"
                           xFract="-0.00679621"
                           y3="4.22433"
                           yFract="0.50051303"
                           z3="6.44916"
                           zFract="0.29024122"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21718"
                           xFract="0.49966588"
                           y3="-0.0194"
                           yFract="-0.00229858"
                           z3="6.33925"
                           zFract="0.28529478"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33377"
                           xFract="0.75044668"
                           y3="0.01205"
                           yFract="0.00142773"
                           z3="8.44378"
                           zFract="0.3800081"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22191"
                           xFract="0.5002263"
                           y3="2.09682"
                           yFract="0.24843839"
                           z3="4.17227"
                           zFract="0.18777093"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33298"
                           xFract="0.75035308"
                           y3="4.2065"
                           yFract="0.49840047"
                           z3="4.23261"
                           zFract="0.1904865"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13486"
                           xFract="0.2529455"
                           y3="6.31245"
                           yFract="0.74792062"
                           z3="6.39266"
                           zFract="0.28769847"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25093"
                           xFract="0.74063152"
                           y3="6.32798"
                           yFract="0.74976066"
                           z3="6.37467"
                           zFract="0.28688884"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02206"
                           xFract="0.00261374"
                           y3="6.31576"
                           yFract="0.7483128"
                           z3="8.42734"
                           zFract="0.37926823"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1703"
                           xFract="0.25714455"
                           y3="-0.01226"
                           yFract="-0.00145261"
                           z3="8.4075"
                           zFract="0.37837534"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30753"
                           xFract="0.74733768"
                           y3="4.21414"
                           yFract="0.49930569"
                           z3="8.53436"
                           zFract="0.38408461"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01729"
                           xFract="-0.00204858"
                           y3="6.31462"
                           yFract="0.74817773"
                           z3="4.28202"
                           zFract="0.19271017"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.01471"
                           xFract="0.00174289"
                           y3="2.10277"
                           yFract="0.24914336"
                           z3="8.4657"
                           zFract="0.3809946"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.25543"
                           xFract="0.74116469"
                           y3="2.10995"
                           yFract="0.24999408"
                           z3="6.3794"
                           zFract="0.28710171"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14241"
                           xFract="0.25384005"
                           y3="2.14895"
                           yFract="0.25461493"
                           z3="6.47176"
                           zFract="0.29125833"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20122"
                           xFract="0.49777488"
                           y3="2.05459"
                           yFract="0.24343483"
                           z3="8.63808"
                           zFract="0.38875248"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08357"
                           xFract="0.24686848"
                           y3="4.11868"
                           yFract="0.48799526"
                           z3="8.60761"
                           zFract="0.38738119"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31132"
                           xFract="0.74778673"
                           y3="-0.00082"
                           yFract="-0.00009716"
                           z3="4.21758"
                           zFract="0.18981008"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00427"
                           xFract="-0.00050592"
                           y3="0.0003"
                           yFract="0.00003555"
                           z3="6.41766"
                           zFract="0.28882358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21193"
                           xFract="0.49904384"
                           y3="6.34731"
                           yFract="0.75205095"
                           z3="4.18861"
                           zFract="0.1885063"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10667"
                           xFract="0.24960545"
                           y3="0.01517"
                           yFract="0.00179739"
                           z3="4.23939"
                           zFract="0.19079163"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00367"
                           xFract="0.00043483"
                           y3="2.08755"
                           yFract="0.24734005"
                           z3="4.30605"
                           zFract="0.19379163"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06431"
                           xFract="0.24458649"
                           y3="4.19681"
                           yFract="0.49725237"
                           z3="4.20769"
                           zFract="0.18936499"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15603"
                           xFract="0.49242062"
                           y3="4.21356"
                           yFract="0.49923697"
                           z3="6.25433"
                           zFract="0.281473"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.0742"
                           xFract="-0.00879147"
                           y3="2.22043"
                           yFract="0.26308412"
                           z3="6.43766"
                           zFract="0.28972367"/>
                     <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="2.23755"
                           xFract="0.26511256"
                           y3="-0.06925"
                           yFract="-0.00820498"
                           z3="6.36711"
                           zFract="0.2865486"/>
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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="-0.00451185"
                           y3="-0.04464"
                           yFract="-0.0052891"
                           z3="4.37123"
                           zFract="0.19672502"/>
                     <atom elementType="O"
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                           xFract="0.00712796"
                           y3="-0.01505"
                           yFract="-0.00178318"
                           z3="8.48004"
                           zFract="0.38163996"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24593957"
                           y3="2.12114"
                           yFract="0.25131991"
                           z3="4.1663"
                           zFract="0.18750225"/>
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                           xFract="0.25985071"
                           y3="2.05214"
                           yFract="0.24314455"
                           z3="8.68788"
                           zFract="0.3909937"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.19962"
                           xFract="0.49758531"
                           y3="2.09236"
                           yFract="0.24790995"
                           z3="6.11882"
                           zFract="0.27537444"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73413626"
                           y3="-0.00071"
                           yFract="-0.00008412"
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                           zFract="0.2850333"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50203081"
                           y3="0.1836"
                           yFract="0.02175355"
                           z3="4.24366"
                           zFract="0.1909838"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.16558"
                           xFract="0.49355213"
                           y3="4.47592"
                           yFract="0.53032227"
                           z3="10.16221"
                           zFract="0.45734518"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26227"
                           xFract="0.50500829"
                           y3="6.40117"
                           yFract="0.75843246"
                           z3="8.64556"
                           zFract="0.38908911"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05758"
                           xFract="-0.00682227"
                           y3="4.22405"
                           yFract="0.50047986"
                           z3="6.44813"
                           zFract="0.29019487"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21662"
                           xFract="0.49959953"
                           y3="-0.01918"
                           yFract="-0.00227251"
                           z3="6.33958"
                           zFract="0.28530963"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33381"
                           xFract="0.75045142"
                           y3="0.01176"
                           yFract="0.00139336"
                           z3="8.4438"
                           zFract="0.380009"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22225"
                           xFract="0.50026659"
                           y3="2.0992"
                           yFract="0.24872038"
                           z3="4.17328"
                           zFract="0.18781638"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33377"
                           xFract="0.75044668"
                           y3="4.20501"
                           yFract="0.49822393"
                           z3="4.23334"
                           zFract="0.19051935"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13458"
                           xFract="0.25291232"
                           y3="6.31274"
                           yFract="0.74795498"
                           z3="6.39251"
                           zFract="0.28769172"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.25075"
                           xFract="0.74061019"
                           y3="6.32785"
                           yFract="0.74974526"
                           z3="6.37481"
                           zFract="0.28689514"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02221"
                           xFract="0.00263152"
                           y3="6.31588"
                           yFract="0.74832701"
                           z3="8.42737"
                           zFract="0.37926958"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.17029"
                           xFract="0.25714336"
                           y3="-0.01185"
                           yFract="-0.00140403"
                           z3="8.40786"
                           zFract="0.37839154"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3074"
                           xFract="0.74732227"
                           y3="4.2142"
                           yFract="0.4993128"
                           z3="8.53447"
                           zFract="0.38408956"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01745"
                           xFract="-0.00206754"
                           y3="6.3144"
                           yFract="0.74815166"
                           z3="4.28214"
                           zFract="0.19271557"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.01501"
                           xFract="0.00177844"
                           y3="2.10286"
                           yFract="0.24915403"
                           z3="8.46576"
                           zFract="0.3809973"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.25529"
                           xFract="0.7411481"
                           y3="2.11009"
                           yFract="0.25001066"
                           z3="6.37923"
                           zFract="0.28709406"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14249"
                           xFract="0.25384953"
                           y3="2.14921"
                           yFract="0.25464573"
                           z3="6.47221"
                           zFract="0.29127858"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20096"
                           xFract="0.49774408"
                           y3="2.05428"
                           yFract="0.2433981"
                           z3="8.63894"
                           zFract="0.38879118"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08416"
                           xFract="0.24693839"
                           y3="4.11832"
                           yFract="0.48795261"
                           z3="8.60867"
                           zFract="0.38742889"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31125"
                           xFract="0.74777844"
                           y3="-0.00084"
                           yFract="-0.00009953"
                           z3="4.21768"
                           zFract="0.18981458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00433"
                           xFract="-0.00051303"
                           y3="0.00029"
                           yFract="0.00003436"
                           z3="6.41747"
                           zFract="0.28881503"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21182"
                           xFract="0.49903081"
                           y3="6.34741"
                           yFract="0.7520628"
                           z3="4.1888"
                           zFract="0.18851485"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10664"
                           xFract="0.2496019"
                           y3="0.01503"
                           yFract="0.00178081"
                           z3="4.23973"
                           zFract="0.19080693"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="0.0035"
                           xFract="0.00041469"
                           y3="2.08788"
                           yFract="0.24737915"
                           z3="4.30593"
                           zFract="0.19378623"/>
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                           id="a36"
                           x3="2.06411"
                           xFract="0.2445628"
                           y3="4.19678"
                           yFract="0.49724882"
                           z3="4.20786"
                           zFract="0.18937264"/>
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                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.15605"
                           xFract="0.49242299"
                           y3="4.21337"
                           yFract="0.49921445"
                           z3="6.25486"
                           zFract="0.28149685"/>
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                           xFract="0.0000"
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                           z3="2.10979"
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                           xFract="-0.00874526"
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                           yFract="0.26310545"
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                           zFract="0.28976868"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.73">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="4.1773"
                           xFract="0.49494076"
                           y3="4.47959"
                           yFract="0.53075711"
                           z3="10.1726"
                           zFract="0.45781278"/>
                     <atom elementType="Ni"
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                           xFract="0.50500355"
                           y3="6.40461"
                           yFract="0.75884005"
                           z3="8.64831"
                           zFract="0.38921287"/>
                     <atom elementType="Ni"
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                           x3="-0.05823"
                           xFract="-0.00689929"
                           y3="4.22397"
                           yFract="0.50047038"
                           z3="6.44962"
                           zFract="0.29026193"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21463"
                           xFract="0.49936374"
                           y3="-0.01825"
                           yFract="-0.00216232"
                           z3="6.34273"
                           zFract="0.2854514"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33434"
                           xFract="0.75051422"
                           y3="0.01144"
                           yFract="0.00135545"
                           z3="8.44373"
                           zFract="0.38000585"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22266"
                           xFract="0.50031517"
                           y3="2.10504"
                           yFract="0.24941232"
                           z3="4.17494"
                           zFract="0.18789109"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33336"
                           xFract="0.7503981"
                           y3="4.20239"
                           yFract="0.49791351"
                           z3="4.23556"
                           zFract="0.19061926"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13265"
                           xFract="0.25268365"
                           y3="6.31396"
                           yFract="0.74809953"
                           z3="6.39535"
                           zFract="0.28781953"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.24974"
                           xFract="0.74049052"
                           y3="6.32767"
                           yFract="0.74972393"
                           z3="6.37604"
                           zFract="0.2869505"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02515"
                           xFract="0.00297986"
                           y3="6.31566"
                           yFract="0.74830095"
                           z3="8.42994"
                           zFract="0.37938524"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16947"
                           xFract="0.25704621"
                           y3="-0.00999"
                           yFract="-0.00118365"
                           z3="8.41035"
                           zFract="0.3785036"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30808"
                           xFract="0.74740284"
                           y3="4.21445"
                           yFract="0.49934242"
                           z3="8.5355"
                           zFract="0.38413591"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01828"
                           xFract="-0.00216588"
                           y3="6.3135"
                           yFract="0.74804502"
                           z3="4.28394"
                           zFract="0.19279658"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.01744"
                           xFract="0.00206635"
                           y3="2.10454"
                           yFract="0.24935308"
                           z3="8.46859"
                           zFract="0.38112466"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.25496"
                           xFract="0.741109"
                           y3="2.11037"
                           yFract="0.25004384"
                           z3="6.38041"
                           zFract="0.28714716"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14371"
                           xFract="0.25399408"
                           y3="2.15264"
                           yFract="0.25505213"
                           z3="6.47605"
                           zFract="0.2914514"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19968"
                           xFract="0.49759242"
                           y3="2.05103"
                           yFract="0.24301303"
                           z3="8.64682"
                           zFract="0.38914581"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08889"
                           xFract="0.24749882"
                           y3="4.11595"
                           yFract="0.4876718"
                           z3="8.61751"
                           zFract="0.38782673"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31025"
                           xFract="0.74765995"
                           y3="-0.00013"
                           yFract="-0.0000154"
                           z3="4.2188"
                           zFract="0.18986499"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00441"
                           xFract="-0.00052251"
                           y3="0.00125"
                           yFract="0.0001481"
                           z3="6.41728"
                           zFract="0.28880648"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21134"
                           xFract="0.49897393"
                           y3="6.34693"
                           yFract="0.75200592"
                           z3="4.19122"
                           zFract="0.18862376"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10721"
                           xFract="0.24966943"
                           y3="0.0145"
                           yFract="0.00171801"
                           z3="4.24081"
                           zFract="0.19085554"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00231"
                           xFract="0.0002737"
                           y3="2.08863"
                           yFract="0.24746801"
                           z3="4.30639"
                           zFract="0.19380693"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0643"
                           xFract="0.24458531"
                           y3="4.19645"
                           yFract="0.49720972"
                           z3="4.2087"
                           zFract="0.18941044"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
                           x3="4.15401"
                           xFract="0.49218128"
                           y3="4.21153"
                           yFract="0.49899645"
                           z3="6.25813"
                           zFract="0.28164401"/>
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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="-0.07031"
                           xFract="-0.00833057"
                           y3="2.2208"
                           yFract="0.26312796"
                           z3="6.44178"
                           zFract="0.28990909"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.23507"
                           xFract="0.26481872"
                           y3="-0.06517"
                           yFract="-0.00772156"
                           z3="6.36858"
                           zFract="0.28661476"/>
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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="-0.00490166"
                           y3="-0.0444"
                           yFract="-0.00526066"
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                           zFract="0.19665932"/>
                     <atom elementType="O"
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                           xFract="0.00686611"
                           y3="-0.01481"
                           yFract="-0.00175474"
                           z3="8.48077"
                           zFract="0.38167282"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24581635"
                           y3="2.12102"
                           yFract="0.25130569"
                           z3="4.16236"
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                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.18356"
                           xFract="0.49568246"
                           y3="4.4814"
                           yFract="0.53097156"
                           z3="10.17697"
                           zFract="0.45800945"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26292"
                           xFract="0.50508531"
                           y3="6.40475"
                           yFract="0.75885664"
                           z3="8.65063"
                           zFract="0.38931728"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05849"
                           xFract="-0.00693009"
                           y3="4.22385"
                           yFract="0.50045616"
                           z3="6.44837"
                           zFract="0.29020567"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21386"
                           xFract="0.49927251"
                           y3="-0.01776"
                           yFract="-0.00210427"
                           z3="6.34317"
                           zFract="0.2854712"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33482"
                           xFract="0.75057109"
                           y3="0.01098"
                           yFract="0.00130095"
                           z3="8.44393"
                           zFract="0.38001485"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22222"
                           xFract="0.50026303"
                           y3="2.10479"
                           yFract="0.2493827"
                           z3="4.1760"
                           zFract="0.18793879"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33464"
                           xFract="0.75054976"
                           y3="4.20253"
                           yFract="0.49793009"
                           z3="4.23715"
                           zFract="0.19069082"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13215"
                           xFract="0.25262441"
                           y3="6.31459"
                           yFract="0.74817417"
                           z3="6.39572"
                           zFract="0.28783618"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.24913"
                           xFract="0.74041825"
                           y3="6.32739"
                           yFract="0.74969076"
                           z3="6.37696"
                           zFract="0.2869919"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02608"
                           xFract="0.00309005"
                           y3="6.31582"
                           yFract="0.74831991"
                           z3="8.43087"
                           zFract="0.37942709"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16875"
                           xFract="0.2569609"
                           y3="-0.00885"
                           yFract="-0.00104858"
                           z3="8.41203"
                           zFract="0.37857921"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30759"
                           xFract="0.74734479"
                           y3="4.21474"
                           yFract="0.49937678"
                           z3="8.53663"
                           zFract="0.38418677"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.01906"
                           xFract="-0.00225829"
                           y3="6.31315"
                           yFract="0.74800355"
                           z3="4.28448"
                           zFract="0.19282088"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.01847"
                           xFract="0.00218839"
                           y3="2.10498"
                           yFract="0.24940521"
                           z3="8.46993"
                           zFract="0.38118497"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.2544"
                           xFract="0.74104265"
                           y3="2.11064"
                           yFract="0.25007583"
                           z3="6.38104"
                           zFract="0.28717552"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14383"
                           xFract="0.25400829"
                           y3="2.15378"
                           yFract="0.2551872"
                           z3="6.47777"
                           zFract="0.2915288"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19926"
                           xFract="0.49754265"
                           y3="2.05006"
                           yFract="0.2428981"
                           z3="8.6511"
                           zFract="0.38933843"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09153"
                           xFract="0.24781161"
                           y3="4.11514"
                           yFract="0.48757583"
                           z3="8.62213"
                           zFract="0.38803465"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30971"
                           xFract="0.74759597"
                           y3="-0.00013"
                           yFract="-0.0000154"
                           z3="4.21931"
                           zFract="0.18988794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00459"
                           xFract="-0.00054384"
                           y3="0.00133"
                           yFract="0.00015758"
                           z3="6.41707"
                           zFract="0.28879703"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21079"
                           xFract="0.49890877"
                           y3="6.34711"
                           yFract="0.75202725"
                           z3="4.19206"
                           zFract="0.18866157"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10745"
                           xFract="0.24969787"
                           y3="0.01474"
                           yFract="0.00174645"
                           z3="4.24166"
                           zFract="0.19089379"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00253"
                           xFract="0.00029976"
                           y3="2.08924"
                           yFract="0.24754028"
                           z3="4.30621"
                           zFract="0.19379883"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0636"
                           xFract="0.24450237"
                           y3="4.19631"
                           yFract="0.49719313"
                           z3="4.20921"
                           zFract="0.18943339"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15395"
                           xFract="0.49217417"
                           y3="4.21168"
                           yFract="0.49901422"
                           z3="6.26044"
                           zFract="0.28174797"/>
                     <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="-0.06831"
                           xFract="-0.0080936"
                           y3="2.22123"
                           yFract="0.26317891"
                           z3="6.44395"
                           zFract="0.29000675"/>
                     <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="2.23381"
                           xFract="0.26466943"
                           y3="-0.06339"
                           yFract="-0.00751066"
                           z3="6.36957"
                           zFract="0.28665932"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.04326"
                           xFract="-0.00512559"
                           y3="-0.04399"
                           yFract="-0.00521209"
                           z3="4.36962"
                           zFract="0.19665257"/>
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                           id="a48"
                           x3="0.05755"
                           xFract="0.00681872"
                           y3="-0.01444"
                           yFract="-0.0017109"
                           z3="8.48144"
                           zFract="0.38170297"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24576303"
                           y3="2.12099"
                           yFract="0.25130213"
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                           zFract="0.18724032"/>
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                           xFract="0.2596327"
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                           zFract="0.39188164"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.24774052"
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                           xFract="0.7500"
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                     <bond atomRefs2="a40 a69" 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.76">
                  <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="0.49666351"
                           y3="4.48374"
                           yFract="0.53124882"
                           z3="10.18219"
                           zFract="0.45824437"/>
                     <atom elementType="Ni"
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                           x3="4.26419"
                           xFract="0.50523578"
                           y3="6.40411"
                           yFract="0.75878081"
                           z3="8.65413"
                           zFract="0.3894748"/>
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                           x3="-0.0588"
                           xFract="-0.00696682"
                           y3="4.22366"
                           yFract="0.50043365"
                           z3="6.44569"
                           zFract="0.29008506"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21299"
                           xFract="0.49916943"
                           y3="-0.0171"
                           yFract="-0.00202607"
                           z3="6.34313"
                           zFract="0.2854694"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33554"
                           xFract="0.7506564"
                           y3="0.01022"
                           yFract="0.0012109"
                           z3="8.44432"
                           zFract="0.3800324"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22131"
                           xFract="0.50015521"
                           y3="2.1028"
                           yFract="0.24914692"
                           z3="4.1775"
                           zFract="0.1880063"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33708"
                           xFract="0.75083886"
                           y3="4.20348"
                           yFract="0.49804265"
                           z3="4.23944"
                           zFract="0.19079388"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13173"
                           xFract="0.25257464"
                           y3="6.31542"
                           yFract="0.74827251"
                           z3="6.39563"
                           zFract="0.28783213"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.24829"
                           xFract="0.74031872"
                           y3="6.32693"
                           yFract="0.74963626"
                           z3="6.37832"
                           zFract="0.28705311"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02701"
                           xFract="0.00320024"
                           y3="6.31618"
                           yFract="0.74836256"
                           z3="8.43189"
                           zFract="0.379473"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16766"
                           xFract="0.25683175"
                           y3="-0.00727"
                           yFract="-0.00086137"
                           z3="8.41443"
                           zFract="0.37868722"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3065"
                           xFract="0.74721564"
                           y3="4.21521"
                           yFract="0.49943246"
                           z3="8.5384"
                           zFract="0.38426643"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02026"
                           xFract="-0.00240047"
                           y3="6.31273"
                           yFract="0.74795379"
                           z3="4.28499"
                           zFract="0.19284383"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.01971"
                           xFract="0.00233531"
                           y3="2.10534"
                           yFract="0.24944787"
                           z3="8.47162"
                           zFract="0.38126103"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.25348"
                           xFract="0.74093365"
                           y3="2.11107"
                           yFract="0.25012678"
                           z3="6.38187"
                           zFract="0.28721287"/>
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                           id="a22"
                           x3="2.14372"
                           xFract="0.25399526"
                           y3="2.15493"
                           yFract="0.25532346"
                           z3="6.47988"
                           zFract="0.29162376"/>
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                           x3="4.19885"
                           xFract="0.49749408"
                           y3="2.04917"
                           yFract="0.24279265"
                           z3="8.65681"
                           zFract="0.38959541"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09509"
                           xFract="0.24823341"
                           y3="4.1143"
                           yFract="0.4874763"
                           z3="8.62819"
                           zFract="0.38830738"/>
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                           id="a28"
                           x3="6.30898"
                           xFract="0.74750948"
                           y3="-0.00034"
                           yFract="-0.00004028"
                           z3="4.21993"
                           zFract="0.18991584"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00489"
                           xFract="-0.00057938"
                           y3="0.00121"
                           yFract="0.00014336"
                           z3="6.41672"
                           zFract="0.28878128"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2099"
                           xFract="0.49880332"
                           y3="6.34757"
                           yFract="0.75208175"
                           z3="4.19296"
                           zFract="0.18870207"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="2.10774"
                           xFract="0.24973223"
                           y3="0.01531"
                           yFract="0.00181398"
                           z3="4.24292"
                           zFract="0.1909505"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00325"
                           xFract="0.00038507"
                           y3="2.09017"
                           yFract="0.24765047"
                           z3="4.30577"
                           zFract="0.19377903"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06228"
                           xFract="0.24434597"
                           y3="4.19616"
                           yFract="0.49717536"
                           z3="4.20991"
                           zFract="0.1894649"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
                           x3="4.15438"
                           xFract="0.49222512"
                           y3="4.21244"
                           yFract="0.49910427"
                           z3="6.26377"
                           zFract="0.28189784"/>
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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="-0.0656"
                           xFract="-0.00777251"
                           y3="2.22196"
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                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
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                     <bond atomRefs2="a22 a65" order="S"/>
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                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.19668"
                           xFract="0.49723697"
                           y3="4.48515"
                           yFract="0.53141588"
                           z3="10.1889"
                           zFract="0.45854635"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26459"
                           xFract="0.50528318"
                           y3="6.40406"
                           yFract="0.75877488"
                           z3="8.65657"
                           zFract="0.38958461"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05865"
                           xFract="-0.00694905"
                           y3="4.22381"
                           yFract="0.50045142"
                           z3="6.44519"
                           zFract="0.29006256"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21276"
                           xFract="0.49914218"
                           y3="-0.01678"
                           yFract="-0.00198815"
                           z3="6.34347"
                           zFract="0.2854847"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33597"
                           xFract="0.75070735"
                           y3="0.01002"
                           yFract="0.0011872"
                           z3="8.44479"
                           zFract="0.38005356"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22051"
                           xFract="0.50006043"
                           y3="2.10166"
                           yFract="0.24901185"
                           z3="4.17791"
                           zFract="0.18802475"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33736"
                           xFract="0.75087204"
                           y3="4.20441"
                           yFract="0.49815284"
                           z3="4.24044"
                           zFract="0.19083888"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13159"
                           xFract="0.25255806"
                           y3="6.31563"
                           yFract="0.74829739"
                           z3="6.39602"
                           zFract="0.28784968"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.24767"
                           xFract="0.74024526"
                           y3="6.32686"
                           yFract="0.74962796"
                           z3="6.37943"
                           zFract="0.28710306"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02753"
                           xFract="0.00326185"
                           y3="6.31624"
                           yFract="0.74836967"
                           z3="8.43271"
                           zFract="0.3795099"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16701"
                           xFract="0.25675474"
                           y3="-0.00654"
                           yFract="-0.00077488"
                           z3="8.41639"
                           zFract="0.37877543"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30604"
                           xFract="0.74716114"
                           y3="4.2154"
                           yFract="0.49945498"
                           z3="8.54002"
                           zFract="0.38433933"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02107"
                           xFract="-0.00249645"
                           y3="6.31302"
                           yFract="0.74798815"
                           z3="4.28513"
                           zFract="0.19285014"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.02033"
                           xFract="0.00240877"
                           y3="2.1056"
                           yFract="0.24947867"
                           z3="8.47313"
                           zFract="0.38132898"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.2528"
                           xFract="0.74085308"
                           y3="2.11134"
                           yFract="0.25015877"
                           z3="6.38276"
                           zFract="0.28725293"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14335"
                           xFract="0.25395142"
                           y3="2.15543"
                           yFract="0.2553827"
                           z3="6.48118"
                           zFract="0.29168227"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19881"
                           xFract="0.49748934"
                           y3="2.04885"
                           yFract="0.24275474"
                           z3="8.66081"
                           zFract="0.38977543"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09732"
                           xFract="0.24849763"
                           y3="4.11413"
                           yFract="0.48745616"
                           z3="8.63221"
                           zFract="0.3884883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30855"
                           xFract="0.74745853"
                           y3="-0.00059"
                           yFract="-0.00006991"
                           z3="4.22031"
                           zFract="0.18993294"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00519"
                           xFract="-0.00061493"
                           y3="0.00101"
                           yFract="0.00011967"
                           z3="6.41685"
                           zFract="0.28878713"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20914"
                           xFract="0.49871327"
                           y3="6.34779"
                           yFract="0.75210782"
                           z3="4.19345"
                           zFract="0.18872412"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10761"
                           xFract="0.24971682"
                           y3="0.01593"
                           yFract="0.00188744"
                           z3="4.24376"
                           zFract="0.1909883"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00398"
                           xFract="0.00047156"
                           y3="2.0905"
                           yFract="0.24768957"
                           z3="4.30539"
                           zFract="0.19376193"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0616"
                           xFract="0.2442654"
                           y3="4.19609"
                           yFract="0.49716706"
                           z3="4.2105"
                           zFract="0.18949145"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15468"
                           xFract="0.49226066"
                           y3="4.21348"
                           yFract="0.49922749"
                           z3="6.26563"
                           zFract="0.28198155"/>
                     <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="-0.06378"
                           xFract="-0.00755687"
                           y3="2.22259"
                           yFract="0.26334005"
                           z3="6.44847"
                           zFract="0.29021017"/>
                     <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="2.23106"
                           xFract="0.2643436"
                           y3="-0.05976"
                           yFract="-0.00708057"
                           z3="6.37194"
                           zFract="0.28676598"/>
                     <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="-0.0476"
                           xFract="-0.00563981"
                           y3="-0.04283"
                           yFract="-0.00507464"
                           z3="4.37023"
                           zFract="0.19668002"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05756"
                           xFract="0.00681991"
                           y3="-0.01322"
                           yFract="-0.00156635"
                           z3="8.48335"
                           zFract="0.38178893"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24566588"
                           y3="2.12084"
                           yFract="0.25128436"
                           z3="4.15642"
                           zFract="0.18705761"/>
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                           xFract="0.25967417"
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                           z3="8.72279"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.496391"
                           y3="2.09136"
                           yFract="0.24779147"
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                           zFract="0.27539289"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50211019"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75258294"
                           y3="2.26444"
                           yFract="0.26829858"
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                           xFract="0.73658057"
                           y3="2.09605"
                           yFract="0.24834716"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00489692"
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                           yFract="0.73745261"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11448"
                           xFract="0.25053081"
                           y3="4.28313"
                           yFract="0.50747986"
                           z3="6.31686"
                           zFract="0.28428713"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           xFract="-0.01500355"
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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.79">
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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="4.48584"
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                           z3="10.19068"
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                           y3="6.40458"
                           yFract="0.75883649"
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                           yFract="0.5004846"
                           z3="6.44619"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <atom elementType="Ni"
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                           xFract="0.49914929"
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                           yFract="-0.00198341"
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                           xFract="0.7500"
                           y3="2.1100"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75071682"
                           y3="0.01022"
                           yFract="0.0012109"
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                     <atom elementType="Ni"
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                           xFract="0.50001185"
                           y3="2.1018"
                           yFract="0.24902844"
                           z3="4.17771"
                           zFract="0.18801575"/>
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                           xFract="0.75075"
                           y3="4.20469"
                           yFract="0.49818602"
                           z3="4.24039"
                           zFract="0.19083663"/>
                     <atom elementType="Ni"
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                           xFract="0.2525545"
                           y3="6.31549"
                           yFract="0.74828081"
                           z3="6.39666"
                           zFract="0.28787849"/>
                     <atom elementType="Mg"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.7402109"
                           y3="6.32703"
                           yFract="0.7496481"
                           z3="6.38006"
                           zFract="0.28713141"/>
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                           y3="6.31611"
                           yFract="0.74835427"
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                           x3="2.16687"
                           xFract="0.25673815"
                           y3="-0.00646"
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                           z3="8.41748"
                           zFract="0.37882448"/>
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                           x3="6.30626"
                           xFract="0.7471872"
                           y3="4.21534"
                           yFract="0.49944787"
                           z3="8.54094"
                           zFract="0.38438074"/>
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                           y3="6.31353"
                           yFract="0.74804858"
                           z3="4.28506"
                           zFract="0.19284698"/>
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                           xFract="0.00242773"
                           y3="2.10578"
                           yFract="0.2495"
                           z3="8.47413"
                           zFract="0.38137399"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.11146"
                           yFract="0.25017299"
                           z3="6.3834"
                           zFract="0.28728173"/>
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                           y3="2.15548"
                           yFract="0.25538863"
                           z3="6.48167"
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                           xFract="0.49750355"
                           y3="2.04884"
                           yFract="0.24275355"
                           z3="8.66274"
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                           xFract="0.2500"
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24859953"
                           y3="4.11433"
                           yFract="0.48747986"
                           z3="8.63401"
                           zFract="0.38856931"/>
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                           x3="6.3084"
                           xFract="0.74744076"
                           y3="-0.00074"
                           yFract="-0.00008768"
                           z3="4.22044"
                           zFract="0.18993879"/>
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                           xFract="-0.00063626"
                           y3="0.00087"
                           yFract="0.00010308"
                           z3="6.41723"
                           zFract="0.28880423"/>
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                           xFract="0.49865995"
                           y3="6.34778"
                           yFract="0.75210664"
                           z3="4.19365"
                           zFract="0.18873312"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24968009"
                           y3="0.01632"
                           yFract="0.00193365"
                           z3="4.24412"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.09045"
                           yFract="0.24768365"
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                           xFract="0.24425592"
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                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
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                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
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                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.22077"
                           xFract="0.50009123"
                           y3="4.49206"
                           yFract="0.5322346"
                           z3="10.20664"
                           zFract="0.45934473"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26248"
                           xFract="0.50503318"
                           y3="6.40933"
                           yFract="0.75939929"
                           z3="8.66663"
                           zFract="0.39003735"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05551"
                           xFract="-0.00657701"
                           y3="4.22659"
                           yFract="0.50078081"
                           z3="6.45518"
                           zFract="0.29051215"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21343"
                           xFract="0.49922156"
                           y3="-0.01634"
                           yFract="-0.00193602"
                           z3="6.34927"
                           zFract="0.28574572"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33676"
                           xFract="0.75080095"
                           y3="0.0120"
                           yFract="0.0014218"
                           z3="8.44839"
                           zFract="0.38021557"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21639"
                           xFract="0.49957227"
                           y3="2.10312"
                           yFract="0.24918483"
                           z3="4.17592"
                           zFract="0.18793519"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3271"
                           xFract="0.7496564"
                           y3="4.20725"
                           yFract="0.49848934"
                           z3="4.23987"
                           zFract="0.19081323"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13124"
                           xFract="0.25251659"
                           y3="6.31422"
                           yFract="0.74813033"
                           z3="6.40247"
                           zFract="0.28813996"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.2447"
                           xFract="0.73989336"
                           y3="6.32859"
                           yFract="0.74983294"
                           z3="6.38574"
                           zFract="0.28738704"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0298"
                           xFract="0.00353081"
                           y3="6.31495"
                           yFract="0.74821682"
                           z3="8.43757"
                           zFract="0.37972862"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16556"
                           xFract="0.25658294"
                           y3="-0.00581"
                           yFract="-0.00068839"
                           z3="8.42734"
                           zFract="0.37926823"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3083"
                           xFract="0.74742891"
                           y3="4.21485"
                           yFract="0.49938981"
                           z3="8.54923"
                           zFract="0.38475383"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02407"
                           xFract="-0.0028519"
                           y3="6.31817"
                           yFract="0.74859834"
                           z3="4.28446"
                           zFract="0.19281998"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.02194"
                           xFract="0.00259953"
                           y3="2.10739"
                           yFract="0.24969076"
                           z3="8.48312"
                           zFract="0.38177858"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.24965"
                           xFract="0.74047986"
                           y3="2.11253"
                           yFract="0.25029976"
                           z3="6.38919"
                           zFract="0.2875423"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14002"
                           xFract="0.25355687"
                           y3="2.1560"
                           yFract="0.25545024"
                           z3="6.48605"
                           zFract="0.29190144"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20002"
                           xFract="0.4976327"
                           y3="2.04872"
                           yFract="0.24273934"
                           z3="8.68013"
                           zFract="0.39064491"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10584"
                           xFract="0.24950711"
                           y3="4.11619"
                           yFract="0.48770024"
                           z3="8.65021"
                           zFract="0.38929838"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30706"
                           xFract="0.74728199"
                           y3="-0.00207"
                           yFract="-0.00024526"
                           z3="4.22166"
                           zFract="0.1899937"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00703"
                           xFract="-0.00083294"
                           y3="-0.00037"
                           yFract="-0.00004384"
                           z3="6.42067"
                           zFract="0.28895905"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20471"
                           xFract="0.49818839"
                           y3="6.34776"
                           yFract="0.75210427"
                           z3="4.19543"
                           zFract="0.18881323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10454"
                           xFract="0.24935308"
                           y3="0.01982"
                           yFract="0.00234834"
                           z3="4.24728"
                           zFract="0.19114671"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00756"
                           xFract="0.00089573"
                           y3="2.0900"
                           yFract="0.24763033"
                           z3="4.3036"
                           zFract="0.19368137"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06079"
                           xFract="0.24416943"
                           y3="4.19627"
                           yFract="0.49718839"
                           z3="4.21411"
                           zFract="0.18965392"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15469"
                           xFract="0.49226185"
                           y3="4.22081"
                           yFract="0.50009597"
                           z3="6.27016"
                           zFract="0.28218542"/>
                     <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="-0.05499"
                           xFract="-0.0065154"
                           y3="2.22622"
                           yFract="0.26377014"
                           z3="6.44955"
                           zFract="0.29025878"/>
                     <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="2.22639"
                           xFract="0.26379028"
                           y3="-0.05397"
                           yFract="-0.00639455"
                           z3="6.37585"
                           zFract="0.28694194"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="-0.00639455"
                           y3="-0.04095"
                           yFract="-0.0048519"
                           z3="4.37476"
                           zFract="0.19688389"/>
                     <atom elementType="O"
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                           xFract="0.00713389"
                           y3="-0.00939"
                           yFract="-0.00111256"
                           z3="8.48694"
                           zFract="0.3819505"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2456019"
                           y3="2.11915"
                           yFract="0.25108412"
                           z3="4.15027"
                           zFract="0.18678083"/>
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                           xFract="0.26014218"
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                           yFract="0.24311256"
                           z3="8.7536"
                           zFract="0.3939514"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18202"
                           xFract="0.4955"
                           y3="2.09356"
                           yFract="0.24805213"
                           z3="6.12702"
                           zFract="0.27574347"/>
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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="0.73424408"
                           y3="0.00394"
                           yFract="0.00046682"
                           z3="6.34709"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50279621"
                           y3="0.18436"
                           yFract="0.0218436"
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                           zFract="0.19089244"/>
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                           xFract="0.50200592"
                           y3="-0.18515"
                           yFract="-0.0219372"
                           z3="8.33819"
                           zFract="0.37525608"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.35756"
                           xFract="0.7532654"
                           y3="2.26227"
                           yFract="0.26804147"
                           z3="4.2498"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a40 a69" 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.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.21159"
                           xFract="0.49900355"
                           y3="4.48952"
                           yFract="0.53193365"
                           z3="10.19874"
                           zFract="0.4589892"/>
                     <atom elementType="Ni"
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                           x3="4.26306"
                           xFract="0.5051019"
                           y3="6.40706"
                           yFract="0.75913033"
                           z3="8.66271"
                           zFract="0.38986094"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05664"
                           xFract="-0.0067109"
                           y3="4.2255"
                           yFract="0.50065166"
                           z3="6.45195"
                           zFract="0.29036679"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21249"
                           xFract="0.49911019"
                           y3="-0.01612"
                           yFract="-0.00190995"
                           z3="6.34764"
                           zFract="0.28567237"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33628"
                           xFract="0.75074408"
                           y3="0.01167"
                           yFract="0.0013827"
                           z3="8.4475"
                           zFract="0.38017552"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21819"
                           xFract="0.49978555"
                           y3="2.10334"
                           yFract="0.2492109"
                           z3="4.17771"
                           zFract="0.18801575"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33211"
                           xFract="0.75025"
                           y3="4.20473"
                           yFract="0.49819076"
                           z3="4.24013"
                           zFract="0.19082493"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13104"
                           xFract="0.25249289"
                           y3="6.31472"
                           yFract="0.74818957"
                           z3="6.40049"
                           zFract="0.28805086"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.24604"
                           xFract="0.74005213"
                           y3="6.32811"
                           yFract="0.74977607"
                           z3="6.38355"
                           zFract="0.28728848"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0289"
                           xFract="0.00342417"
                           y3="6.31556"
                           yFract="0.7482891"
                           z3="8.43532"
                           zFract="0.37962736"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16662"
                           xFract="0.25670853"
                           y3="-0.00606"
                           yFract="-0.00071801"
                           z3="8.42323"
                           zFract="0.37908326"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30769"
                           xFract="0.74735664"
                           y3="4.21507"
                           yFract="0.49941588"
                           z3="8.54558"
                           zFract="0.38458956"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02247"
                           xFract="-0.00266232"
                           y3="6.3160"
                           yFract="0.74834123"
                           z3="4.28474"
                           zFract="0.19283258"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.02169"
                           xFract="0.00256991"
                           y3="2.10663"
                           yFract="0.24960071"
                           z3="8.47936"
                           zFract="0.38160936"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.25098"
                           xFract="0.74063744"
                           y3="2.11226"
                           yFract="0.25026777"
                           z3="6.38682"
                           zFract="0.28743564"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1412"
                           xFract="0.25369668"
                           y3="2.15552"
                           yFract="0.25539336"
                           z3="6.48407"
                           zFract="0.29181233"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19921"
                           xFract="0.49753673"
                           y3="2.04895"
                           yFract="0.24276659"
                           z3="8.67295"
                           zFract="0.39032178"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10251"
                           xFract="0.24911256"
                           y3="4.11565"
                           yFract="0.48763626"
                           z3="8.6434"
                           zFract="0.3889919"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3075"
                           xFract="0.74733412"
                           y3="-0.0013"
                           yFract="-0.00015403"
                           z3="4.22121"
                           zFract="0.18997345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00632"
                           xFract="-0.00074882"
                           y3="0.00031"
                           yFract="0.00003673"
                           z3="6.41987"
                           zFract="0.28892304"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20639"
                           xFract="0.49838744"
                           y3="6.34789"
                           yFract="0.75211967"
                           z3="4.19486"
                           zFract="0.18878758"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10562"
                           xFract="0.24948104"
                           y3="0.01814"
                           yFract="0.00214929"
                           z3="4.24597"
                           zFract="0.19108776"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00563"
                           xFract="0.00066706"
                           y3="2.09047"
                           yFract="0.24768602"
                           z3="4.30466"
                           zFract="0.19372907"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0611"
                           xFract="0.24420616"
                           y3="4.19646"
                           yFract="0.4972109"
                           z3="4.2131"
                           zFract="0.18960846"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15413"
                           xFract="0.4921955"
                           y3="4.21782"
                           yFract="0.49974171"
                           z3="6.26783"
                           zFract="0.28208056"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.0583"
                           xFract="-0.00690758"
                           y3="2.22483"
                           yFract="0.26360545"
                           z3="6.44953"
                           zFract="0.29025788"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.22868"
                           xFract="0.26406161"
                           y3="-0.05634"
                           yFract="-0.00667536"
                           z3="6.37468"
                           zFract="0.28688929"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.00603555"
                           y3="-0.04176"
                           yFract="-0.00494787"
                           z3="4.37325"
                           zFract="0.19681593"/>
                     <atom elementType="O"
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                           xFract="0.00699526"
                           y3="-0.01121"
                           yFract="-0.0013282"
                           z3="8.4855"
                           zFract="0.38188569"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24566825"
                           y3="2.11989"
                           yFract="0.2511718"
                           z3="4.15288"
                           zFract="0.18689829"/>
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                           x3="2.19422"
                           xFract="0.25997867"
                           y3="2.0517"
                           yFract="0.24309242"
                           z3="8.74139"
                           zFract="0.39340189"/>
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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="4.18449"
                           xFract="0.49579265"
                           y3="2.09282"
                           yFract="0.24796445"
                           z3="6.12374"
                           zFract="0.27559586"/>
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                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.2135"
                           xFract="0.49922986"
                           y3="4.49025"
                           yFract="0.53202014"
                           z3="10.19953"
                           zFract="0.45902475"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2626"
                           xFract="0.50504739"
                           y3="6.40711"
                           yFract="0.75913626"
                           z3="8.6635"
                           zFract="0.38989649"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0563"
                           xFract="-0.00667062"
                           y3="4.22568"
                           yFract="0.50067299"
                           z3="6.45356"
                           zFract="0.29043924"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21162"
                           xFract="0.49900711"
                           y3="-0.01554"
                           yFract="-0.00184123"
                           z3="6.34894"
                           zFract="0.28573087"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33608"
                           xFract="0.75072038"
                           y3="0.01243"
                           yFract="0.00147275"
                           z3="8.44851"
                           zFract="0.38022097"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21814"
                           xFract="0.49977962"
                           y3="2.10445"
                           yFract="0.24934242"
                           z3="4.17899"
                           zFract="0.18807336"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33281"
                           xFract="0.75033294"
                           y3="4.20308"
                           yFract="0.49799526"
                           z3="4.24016"
                           zFract="0.19082628"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13054"
                           xFract="0.25243365"
                           y3="6.31457"
                           yFract="0.7481718"
                           z3="6.40169"
                           zFract="0.28810486"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.24608"
                           xFract="0.74005687"
                           y3="6.32851"
                           yFract="0.74982346"
                           z3="6.3844"
                           zFract="0.28732673"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02902"
                           xFract="0.00343839"
                           y3="6.31565"
                           yFract="0.74829976"
                           z3="8.43517"
                           zFract="0.37962061"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16724"
                           xFract="0.25678199"
                           y3="-0.00595"
                           yFract="-0.00070498"
                           z3="8.42429"
                           zFract="0.37913096"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3082"
                           xFract="0.74741706"
                           y3="4.21506"
                           yFract="0.49941469"
                           z3="8.54617"
                           zFract="0.38461611"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02207"
                           xFract="-0.00261493"
                           y3="6.31613"
                           yFract="0.74835664"
                           z3="4.28473"
                           zFract="0.19283213"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.02239"
                           xFract="0.00265284"
                           y3="2.10667"
                           yFract="0.24960545"
                           z3="8.48029"
                           zFract="0.38165122"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.25089"
                           xFract="0.74062678"
                           y3="2.11263"
                           yFract="0.25031161"
                           z3="6.38753"
                           zFract="0.2874676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14077"
                           xFract="0.25364573"
                           y3="2.15517"
                           yFract="0.2553519"
                           z3="6.48429"
                           zFract="0.29182223"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19881"
                           xFract="0.49748934"
                           y3="2.04923"
                           yFract="0.24279976"
                           z3="8.67494"
                           zFract="0.39041134"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10314"
                           xFract="0.2491872"
                           y3="4.11619"
                           yFract="0.48770024"
                           z3="8.64506"
                           zFract="0.38906661"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30718"
                           xFract="0.74729621"
                           y3="-0.00113"
                           yFract="-0.00013389"
                           z3="4.22143"
                           zFract="0.18998335"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00647"
                           xFract="-0.00076659"
                           y3="0.00041"
                           yFract="0.00004858"
                           z3="6.42115"
                           zFract="0.28898065"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20603"
                           xFract="0.49834479"
                           y3="6.34809"
                           yFract="0.75214336"
                           z3="4.19528"
                           zFract="0.18880648"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10522"
                           xFract="0.24943365"
                           y3="0.0182"
                           yFract="0.0021564"
                           z3="4.24633"
                           zFract="0.19110396"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00515"
                           xFract="0.00061019"
                           y3="2.09085"
                           yFract="0.24773104"
                           z3="4.30506"
                           zFract="0.19374707"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06102"
                           xFract="0.24419668"
                           y3="4.19686"
                           yFract="0.49725829"
                           z3="4.21394"
                           zFract="0.18964626"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15337"
                           xFract="0.49210545"
                           y3="4.21819"
                           yFract="0.49978555"
                           z3="6.26735"
                           zFract="0.28205896"/>
                     <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="-0.05744"
                           xFract="-0.00680569"
                           y3="2.22512"
                           yFract="0.26363981"
                           z3="6.45026"
                           zFract="0.29029073"/>
                     <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="2.2290"
                           xFract="0.26409953"
                           y3="-0.05607"
                           yFract="-0.00664336"
                           z3="6.37554"
                           zFract="0.28692799"/>
                     <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="-0.05059"
                           xFract="-0.00599408"
                           y3="-0.04173"
                           yFract="-0.00494431"
                           z3="4.37401"
                           zFract="0.19685014"/>
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                           id="a48"
                           x3="0.05905"
                           xFract="0.00699645"
                           y3="-0.01141"
                           yFract="-0.0013519"
                           z3="8.48573"
                           zFract="0.38189604"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24572275"
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                           yFract="0.25117299"
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                           zFract="0.18689064"/>
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <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="0.49940877"
                           y3="4.49093"
                           yFract="0.53210071"
                           z3="10.20191"
                           zFract="0.45913186"/>
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                           xFract="0.50500237"
                           y3="6.40702"
                           yFract="0.75912559"
                           z3="8.66432"
                           zFract="0.38993339"/>
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                           x3="-0.05601"
                           xFract="-0.00663626"
                           y3="4.22582"
                           yFract="0.50068957"
                           z3="6.45502"
                           zFract="0.29050495"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21079"
                           xFract="0.49890877"
                           y3="-0.01492"
                           yFract="-0.00176777"
                           z3="6.35022"
                           zFract="0.28578848"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33583"
                           xFract="0.75069076"
                           y3="0.01318"
                           yFract="0.00156161"
                           z3="8.44961"
                           zFract="0.38027048"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21806"
                           xFract="0.49977014"
                           y3="2.10536"
                           yFract="0.24945024"
                           z3="4.18032"
                           zFract="0.18813321"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33371"
                           xFract="0.75043957"
                           y3="4.20162"
                           yFract="0.49782227"
                           z3="4.24024"
                           zFract="0.19082988"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13003"
                           xFract="0.25237322"
                           y3="6.31447"
                           yFract="0.74815995"
                           z3="6.40286"
                           zFract="0.28815752"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.24614"
                           xFract="0.74006398"
                           y3="6.32893"
                           yFract="0.74987322"
                           z3="6.38526"
                           zFract="0.28736544"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02909"
                           xFract="0.00344668"
                           y3="6.31578"
                           yFract="0.74831517"
                           z3="8.43499"
                           zFract="0.37961251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16795"
                           xFract="0.25686611"
                           y3="-0.0058"
                           yFract="-0.0006872"
                           z3="8.42538"
                           zFract="0.37918002"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30861"
                           xFract="0.74746564"
                           y3="4.21511"
                           yFract="0.49942062"
                           z3="8.54673"
                           zFract="0.38464131"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02164"
                           xFract="-0.00256398"
                           y3="6.31618"
                           yFract="0.74836256"
                           z3="4.28477"
                           zFract="0.19283393"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.02321"
                           xFract="0.00275"
                           y3="2.10668"
                           yFract="0.24960664"
                           z3="8.48122"
                           zFract="0.38169307"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.25081"
                           xFract="0.7406173"
                           y3="2.11301"
                           yFract="0.25035664"
                           z3="6.38828"
                           zFract="0.28750135"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14032"
                           xFract="0.25359242"
                           y3="2.15474"
                           yFract="0.25530095"
                           z3="6.48444"
                           zFract="0.29182898"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19838"
                           xFract="0.49743839"
                           y3="2.04958"
                           yFract="0.24284123"
                           z3="8.6770"
                           zFract="0.39050405"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.10375"
                           xFract="0.24925948"
                           y3="4.11678"
                           yFract="0.48777014"
                           z3="8.64676"
                           zFract="0.38914311"/>
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                           id="a28"
                           x3="6.30683"
                           xFract="0.74725474"
                           y3="-0.00094"
                           yFract="-0.00011137"
                           z3="4.22168"
                           zFract="0.1899946"/>
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                           id="a29"
                           x3="-0.00663"
                           xFract="-0.00078555"
                           y3="0.00055"
                           yFract="0.00006517"
                           z3="6.42247"
                           zFract="0.28904005"/>
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                           id="a30"
                           x3="4.20572"
                           xFract="0.49830806"
                           y3="6.34834"
                           yFract="0.75217299"
                           z3="4.19567"
                           zFract="0.18882403"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10484"
                           xFract="0.24938863"
                           y3="0.01823"
                           yFract="0.00215995"
                           z3="4.24667"
                           zFract="0.19111926"/>
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                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00461"
                           xFract="0.00054621"
                           y3="2.09128"
                           yFract="0.24778199"
                           z3="4.30556"
                           zFract="0.19376958"/>
                     <atom elementType="Zn"
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                           xFract="0.24418483"
                           y3="4.19728"
                           yFract="0.49730806"
                           z3="4.21477"
                           zFract="0.18968362"/>
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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="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.15263"
                           xFract="0.49201777"
                           y3="4.21855"
                           yFract="0.4998282"
                           z3="6.26677"
                           zFract="0.28203285"/>
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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="-0.00670024"
                           y3="2.22542"
                           yFract="0.26367536"
                           z3="6.45115"
                           zFract="0.29033078"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26414455"
                           y3="-0.05582"
                           yFract="-0.00661374"
                           z3="6.37655"
                           zFract="0.28697345"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.21523"
                           xFract="0.49943483"
                           y3="4.49103"
                           yFract="0.53211256"
                           z3="10.20227"
                           zFract="0.45914806"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26217"
                           xFract="0.50499645"
                           y3="6.40701"
                           yFract="0.75912441"
                           z3="8.66445"
                           zFract="0.38993924"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05597"
                           xFract="-0.00663152"
                           y3="4.22584"
                           yFract="0.50069194"
                           z3="6.45524"
                           zFract="0.29051485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21067"
                           xFract="0.49889455"
                           y3="-0.01483"
                           yFract="-0.00175711"
                           z3="6.35041"
                           zFract="0.28579703"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33579"
                           xFract="0.75068602"
                           y3="0.0133"
                           yFract="0.00157583"
                           z3="8.44978"
                           zFract="0.38027813"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21804"
                           xFract="0.49976777"
                           y3="2.10549"
                           yFract="0.24946564"
                           z3="4.18052"
                           zFract="0.18814221"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33384"
                           xFract="0.75045498"
                           y3="4.2014"
                           yFract="0.49779621"
                           z3="4.24025"
                           zFract="0.19083033"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.12995"
                           xFract="0.25236374"
                           y3="6.31446"
                           yFract="0.74815877"
                           z3="6.40303"
                           zFract="0.28816517"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.24615"
                           xFract="0.74006517"
                           y3="6.32899"
                           yFract="0.74988033"
                           z3="6.38538"
                           zFract="0.28737084"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0291"
                           xFract="0.00344787"
                           y3="6.3158"
                           yFract="0.74831754"
                           z3="8.43496"
                           zFract="0.37961116"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16806"
                           xFract="0.25687915"
                           y3="-0.00577"
                           yFract="-0.00068365"
                           z3="8.42554"
                           zFract="0.37918722"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30867"
                           xFract="0.74747275"
                           y3="4.21512"
                           yFract="0.4994218"
                           z3="8.54681"
                           zFract="0.38464491"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02157"
                           xFract="-0.00255569"
                           y3="6.31619"
                           yFract="0.74836374"
                           z3="4.28477"
                           zFract="0.19283393"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.02333"
                           xFract="0.00276422"
                           y3="2.10669"
                           yFract="0.24960782"
                           z3="8.48136"
                           zFract="0.38169937"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.2508"
                           xFract="0.74061611"
                           y3="2.11306"
                           yFract="0.25036256"
                           z3="6.3884"
                           zFract="0.28750675"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.14026"
                           xFract="0.25358531"
                           y3="2.15468"
                           yFract="0.25529384"
                           z3="6.48446"
                           zFract="0.29182988"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19832"
                           xFract="0.49743128"
                           y3="2.04964"
                           yFract="0.24284834"
                           z3="8.6773"
                           zFract="0.39051755"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10384"
                           xFract="0.24927014"
                           y3="4.11687"
                           yFract="0.48778081"
                           z3="8.64701"
                           zFract="0.38915437"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30678"
                           xFract="0.74724882"
                           y3="-0.00091"
                           yFract="-0.00010782"
                           z3="4.22171"
                           zFract="0.18999595"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00665"
                           xFract="-0.00078791"
                           y3="0.00057"
                           yFract="0.00006754"
                           z3="6.42267"
                           zFract="0.28904905"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20567"
                           xFract="0.49830213"
                           y3="6.34838"
                           yFract="0.75217773"
                           z3="4.19573"
                           zFract="0.18882673"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10478"
                           xFract="0.24938152"
                           y3="0.01823"
                           yFract="0.00215995"
                           z3="4.24672"
                           zFract="0.19112151"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00452"
                           xFract="0.00053555"
                           y3="2.09134"
                           yFract="0.2477891"
                           z3="4.30564"
                           zFract="0.19377318"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0609"
                           xFract="0.24418246"
                           y3="4.19734"
                           yFract="0.49731517"
                           z3="4.2149"
                           zFract="0.18968947"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15252"
                           xFract="0.49200474"
                           y3="4.2186"
                           yFract="0.49983412"
                           z3="6.26668"
                           zFract="0.2820288"/>
                     <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="-0.05642"
                           xFract="-0.00668483"
                           y3="2.22546"
                           yFract="0.26368009"
                           z3="6.45128"
                           zFract="0.29033663"/>
                     <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="2.22944"
                           xFract="0.26415166"
                           y3="-0.05578"
                           yFract="-0.006609"
                           z3="6.3767"
                           zFract="0.2869802"/>
                     <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="-0.05002"
                           xFract="-0.00592654"
                           y3="-0.04167"
                           yFract="-0.0049372"
                           z3="4.37503"
                           zFract="0.19689604"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05904"
                           xFract="0.00699526"
                           y3="-0.01172"
                           yFract="-0.00138863"
                           z3="8.48604"
                           zFract="0.38190999"/>
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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="0.24579147"
                           y3="2.11997"
                           yFract="0.25118128"
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                           zFract="0.18688299"/>
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                           xFract="0.26011374"
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                           yFract="0.24315521"
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                           zFract="0.39360081"/>
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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="0.2480628"
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                           zFract="0.27562646"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0024"
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                           yFract="0.24823578"
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                           xFract="0.2500"
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                           xFract="0.25061374"
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                           yFract="0.50708175"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
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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="0.49943602"
                           y3="4.49111"
                           yFract="0.53212204"
                           z3="10.20266"
                           zFract="0.45916562"/>
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                           xFract="0.50501659"
                           y3="6.40695"
                           yFract="0.7591173"
                           z3="8.66452"
                           zFract="0.38994239"/>
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                           xFract="-0.00663626"
                           y3="4.22583"
                           yFract="0.50069076"
                           z3="6.45511"
                           zFract="0.290509"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           x3="4.21078"
                           xFract="0.49890758"
                           y3="-0.0148"
                           yFract="-0.00175355"
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                           zFract="0.28579613"/>
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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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.75068009"
                           y3="0.01327"
                           yFract="0.00157227"
                           z3="8.44993"
                           zFract="0.38028488"/>
                     <atom elementType="Ni"
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                           x3="4.21793"
                           xFract="0.49975474"
                           y3="2.10507"
                           yFract="0.24941588"
                           z3="4.18046"
                           zFract="0.18813951"/>
                     <atom elementType="Ni"
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                           x3="6.33383"
                           xFract="0.75045379"
                           y3="4.20189"
                           yFract="0.49785427"
                           z3="4.24033"
                           zFract="0.19083393"/>
                     <atom elementType="Ni"
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                           x3="2.12999"
                           xFract="0.25236848"
                           y3="6.3145"
                           yFract="0.74816351"
                           z3="6.40303"
                           zFract="0.28816517"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.24613"
                           xFract="0.7400628"
                           y3="6.3290"
                           yFract="0.74988152"
                           z3="6.38542"
                           zFract="0.28737264"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02903"
                           xFract="0.00343957"
                           y3="6.31585"
                           yFract="0.74832346"
                           z3="8.43502"
                           zFract="0.37961386"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16813"
                           xFract="0.25688744"
                           y3="-0.00572"
                           yFract="-0.00067773"
                           z3="8.42564"
                           zFract="0.37919172"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30857"
                           xFract="0.7474609"
                           y3="4.21518"
                           yFract="0.49942891"
                           z3="8.54682"
                           zFract="0.38464536"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.0216"
                           xFract="-0.00255924"
                           y3="6.31617"
                           yFract="0.74836137"
                           z3="4.28483"
                           zFract="0.19283663"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.02348"
                           xFract="0.00278199"
                           y3="2.10667"
                           yFract="0.24960545"
                           z3="8.48144"
                           zFract="0.38170297"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74061137"
                           y3="2.11306"
                           yFract="0.25036256"
                           z3="6.38853"
                           zFract="0.2875126"/>
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                           x3="2.14018"
                           xFract="0.25357583"
                           y3="2.15459"
                           yFract="0.25528318"
                           z3="6.48442"
                           zFract="0.29182808"/>
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                           xFract="0.49743365"
                           y3="2.04975"
                           yFract="0.24286137"
                           z3="8.67753"
                           zFract="0.3905279"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10388"
                           xFract="0.24927488"
                           y3="4.11694"
                           yFract="0.4877891"
                           z3="8.64718"
                           zFract="0.38916202"/>
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                           id="a28"
                           x3="6.30673"
                           xFract="0.74724289"
                           y3="-0.00091"
                           yFract="-0.00010782"
                           z3="4.22176"
                           zFract="0.1899982"/>
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                           id="a29"
                           x3="-0.00666"
                           xFract="-0.0007891"
                           y3="0.0006"
                           yFract="0.00007109"
                           z3="6.42274"
                           zFract="0.28905221"/>
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                           x3="4.20573"
                           xFract="0.49830924"
                           y3="6.34844"
                           yFract="0.75218483"
                           z3="4.19569"
                           zFract="0.18882493"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10478"
                           xFract="0.24938152"
                           y3="0.01825"
                           yFract="0.00216232"
                           z3="4.24675"
                           zFract="0.19112286"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0005391"
                           y3="2.09138"
                           yFract="0.24779384"
                           z3="4.30573"
                           zFract="0.19377723"/>
                     <atom elementType="Zn"
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                           xFract="0.24417773"
                           y3="4.19735"
                           yFract="0.49731635"
                           z3="4.2149"
                           zFract="0.18968947"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a18 a48" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
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                     <bond atomRefs2="a20 a49" order="S"/>
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                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
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                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" 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.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.21536"
                           xFract="0.49945024"
                           y3="4.49148"
                           yFract="0.53216588"
                           z3="10.20352"
                           zFract="0.45920432"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.26311"
                           xFract="0.50510782"
                           y3="6.40677"
                           yFract="0.75909597"
                           z3="8.66478"
                           zFract="0.3899541"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.05618"
                           xFract="-0.0066564"
                           y3="4.22579"
                           yFract="0.50068602"
                           z3="6.45455"
                           zFract="0.2904838"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21126"
                           xFract="0.49896445"
                           y3="-0.01469"
                           yFract="-0.00174052"
                           z3="6.35028"
                           zFract="0.28579118"/>
                     <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="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33551"
                           xFract="0.75065284"
                           y3="0.01311"
                           yFract="0.00155332"
                           z3="8.45054"
                           zFract="0.38031233"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21747"
                           xFract="0.49970024"
                           y3="2.10354"
                           yFract="0.2492346"
                           z3="4.18022"
                           zFract="0.18812871"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33375"
                           xFract="0.75044431"
                           y3="4.20378"
                           yFract="0.4980782"
                           z3="4.24068"
                           zFract="0.19084968"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.13018"
                           xFract="0.252391"
                           y3="6.31466"
                           yFract="0.74818246"
                           z3="6.4030"
                           zFract="0.28816382"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.24606"
                           xFract="0.7400545"
                           y3="6.32905"
                           yFract="0.74988744"
                           z3="6.38557"
                           zFract="0.28737939"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02871"
                           xFract="0.00340166"
                           y3="6.31609"
                           yFract="0.7483519"
                           z3="8.43532"
                           zFract="0.37962736"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.16846"
                           xFract="0.25692654"
                           y3="-0.00548"
                           yFract="-0.00064929"
                           z3="8.42611"
                           zFract="0.37921287"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30819"
                           xFract="0.74741588"
                           y3="4.21543"
                           yFract="0.49945853"
                           z3="8.54684"
                           zFract="0.38464626"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="-0.02172"
                           xFract="-0.00257346"
                           y3="6.31609"
                           yFract="0.7483519"
                           z3="4.28508"
                           zFract="0.19284788"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.02414"
                           xFract="0.00286019"
                           y3="2.10661"
                           yFract="0.24959834"
                           z3="8.48182"
                           zFract="0.38172007"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.2506"
                           xFract="0.74059242"
                           y3="2.11304"
                           yFract="0.25036019"
                           z3="6.38909"
                           zFract="0.2875378"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.13989"
                           xFract="0.25354147"
                           y3="2.15424"
                           yFract="0.25524171"
                           z3="6.48419"
                           zFract="0.29181773"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19844"
                           xFract="0.4974455"
                           y3="2.05024"
                           yFract="0.24291943"
                           z3="8.67847"
                           zFract="0.39057021"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10398"
                           xFract="0.24928673"
                           y3="4.11725"
                           yFract="0.48782583"
                           z3="8.64789"
                           zFract="0.38919397"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.30659"
                           xFract="0.7472263"
                           y3="-0.00089"
                           yFract="-0.00010545"
                           z3="4.22196"
                           zFract="0.1900072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00671"
                           xFract="-0.00079502"
                           y3="0.00076"
                           yFract="0.00009005"
                           z3="6.4230"
                           zFract="0.28906391"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20599"
                           xFract="0.49834005"
                           y3="6.34872"
                           yFract="0.75221801"
                           z3="4.19548"
                           zFract="0.18881548"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10476"
                           xFract="0.24937915"
                           y3="0.0183"
                           yFract="0.00216825"
                           z3="4.24687"
                           zFract="0.19112826"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00464"
                           xFract="0.00054976"
                           y3="2.09154"
                           yFract="0.2478128"
                           z3="4.30615"
                           zFract="0.19379613"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06071"
                           xFract="0.24415995"
                           y3="4.1974"
                           yFract="0.49732227"
                           z3="4.21489"
                           zFract="0.18968902"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="4.15322"
                           xFract="0.49208768"
                           y3="4.2190"
                           yFract="0.49988152"
                           z3="6.26659"
                           zFract="0.28202475"/>
                     <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="-0.05618"
                           xFract="-0.0066564"
                           y3="2.22541"
                           yFract="0.26367417"
                           z3="6.45249"
                           zFract="0.29039109"/>
                     <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="2.22943"
                           xFract="0.26415047"
                           y3="-0.05586"
                           yFract="-0.00661848"
                           z3="6.37807"
                           zFract="0.28704185"/>
                     <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="-0.04929"
                           xFract="-0.00584005"
                           y3="-0.04138"
                           yFract="-0.00490284"
                           z3="4.37592"
                           zFract="0.19693609"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05926"
                           xFract="0.00702133"
                           y3="-0.01173"
                           yFract="-0.00138981"
                           z3="8.48652"
                           zFract="0.38193159"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.07429"
                           xFract="0.24576896"
                           y3="2.12044"
                           yFract="0.25123697"
                           z3="4.15259"
                           zFract="0.18688524"/>
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                           x3="2.19511"
                           xFract="0.26008412"
                           y3="2.05247"
                           yFract="0.24318365"
                           z3="8.74649"
                           zFract="0.39363141"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18172"
                           xFract="0.49546445"
                           y3="2.09397"
                           yFract="0.24810071"
                           z3="6.12544"
                           zFract="0.27567237"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73418009"
                           y3="0.00297"
                           yFract="0.0003519"
                           z3="6.34572"
                           zFract="0.28558596"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.24084"
                           xFract="0.50246919"
                           y3="0.18398"
                           yFract="0.02179858"
                           z3="4.24397"
                           zFract="0.19099775"/>
                     <atom elementType="O"
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                           x3="4.23788"
                           xFract="0.50211848"
                           y3="-0.18587"
                           yFract="-0.02202251"
                           z3="8.33684"
                           zFract="0.37519532"/>
                     <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="6.35376"
                           xFract="0.75281517"
                           y3="2.26209"
                           yFract="0.26802014"
                           z3="4.24745"
                           zFract="0.19115437"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.21474"
                           xFract="0.7363436"
                           y3="2.09551"
                           yFract="0.24828318"
                           z3="8.5203"
                           zFract="0.38345185"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a63"
                           x3="-0.04113"
                           xFract="-0.00487322"
                           y3="6.22324"
                           yFract="0.73735071"
                           z3="6.40935"
                           zFract="0.28844959"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.11511"
                           xFract="0.25060545"
                           y3="4.27961"
                           yFract="0.5070628"
                           z3="6.3228"
                           zFract="0.28455446"/>
                     <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="-0.12495"
                           xFract="-0.0148045"
                           y3="4.24115"
                           yFract="0.50250592"
                           z3="4.4470"
                           zFract="0.20013501"/>
                     <atom elementType="O"
                           id="a68"
                           x3="-0.09212"
                           xFract="-0.01091469"
                           y3="4.22544"
                           yFract="0.50064455"
                           z3="8.54572"
                           zFract="0.38459586"/>
                     <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="2.07843"
                           xFract="0.24625948"
                           y3="6.31656"
                           yFract="0.74840758"
                           z3="4.31055"
                           zFract="0.19399415"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.25886"
                           xFract="0.26763744"
                           y3="6.31109"
                           yFract="0.74775948"
                           z3="8.49875"
                           zFract="0.382482"/>
                     <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="4.18251"
                           xFract="0.49555806"
                           y3="6.33061"
                           yFract="0.75007227"
                           z3="6.19269"
                           zFract="0.27869892"/>
                     <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="6.17924"
                           xFract="0.73213744"
                           y3="4.21995"
                           yFract="0.49999408"
                           z3="6.52151"
                           zFract="0.2934973"/>
                     <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="4.32431"
                           xFract="0.512359"
                           y3="4.04094"
                           yFract="0.47878436"
                           z3="4.18682"
                           zFract="0.18842574"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.39514"
                           xFract="0.52075118"
                           y3="4.53141"
                           yFract="0.53689692"
                           z3="9.24429"
                           zFract="0.41603465"/>
                     <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="6.31213"
                           xFract="0.7478827"
                           y3="6.16139"
                           yFract="0.73002251"
                           z3="4.28385"
                           zFract="0.19279253"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.25976"
                           xFract="0.74167773"
                           y3="6.38909"
                           yFract="0.75700118"
                           z3="8.50159"
                           zFract="0.38260981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a78" order="S"/>
                     <bond atomRefs2="a2 a78" order="S"/>
                     <bond atomRefs2="a2 a81" order="S"/>
                     <bond atomRefs2="a2 a71" order="S"/>
                     <bond atomRefs2="a3 a67" order="S"/>
                     <bond atomRefs2="a3 a68" order="S"/>
                     <bond atomRefs2="a3 a63" order="S"/>
                     <bond atomRefs2="a3 a43" order="S"/>
                     <bond atomRefs2="a4 a57" order="S"/>
                     <bond atomRefs2="a4 a56" order="S"/>
                     <bond atomRefs2="a4 a52" order="S"/>
                     <bond atomRefs2="a4 a54" order="S"/>
                     <bond atomRefs2="a4 a44" order="S"/>
                     <bond atomRefs2="a5 a57" order="S"/>
                     <bond atomRefs2="a5 a55" order="S"/>
                     <bond atomRefs2="a5 a58" order="S"/>
                     <bond atomRefs2="a5 a53" order="S"/>
                     <bond atomRefs2="a5 a45" 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 a42" order="S"/>
                     <bond atomRefs2="a7 a46" order="S"/>
                     <bond atomRefs2="a7 a49" order="S"/>
                     <bond atomRefs2="a7 a66" order="S"/>
                     <bond atomRefs2="a8 a55" order="S"/>
                     <bond atomRefs2="a8 a61" order="S"/>
                     <bond atomRefs2="a8 a58" order="S"/>
                     <bond atomRefs2="a9 a77" order="S"/>
                     <bond atomRefs2="a9 a57" order="S"/>
                     <bond atomRefs2="a9 a52" order="S"/>
                     <bond atomRefs2="a9 a53" order="S"/>
                     <bond atomRefs2="a9 a60" order="S"/>
                     <bond atomRefs2="a9 a50" order="S"/>
                     <bond atomRefs2="a10 a77" order="S"/>
                     <bond atomRefs2="a10 a80" order="S"/>
                     <bond atomRefs2="a10 a74" order="S"/>
                     <bond atomRefs2="a10 a60" order="S"/>
                     <bond atomRefs2="a11 a70" order="S"/>
                     <bond atomRefs2="a11 a71" order="S"/>
                     <bond atomRefs2="a11 a65" order="S"/>
                     <bond atomRefs2="a11 a73" order="S"/>
                     <bond atomRefs2="a12 a59" order="S"/>
                     <bond atomRefs2="a12 a54" order="S"/>
                     <bond atomRefs2="a12 a56" order="S"/>
                     <bond atomRefs2="a13 a75" order="S"/>
                     <bond atomRefs2="a13 a81" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a80" order="S"/>
                     <bond atomRefs2="a13 a73" order="S"/>
                     <bond atomRefs2="a14 a71" order="S"/>
                     <bond atomRefs2="a14 a63" order="S"/>
                     <bond atomRefs2="a14 a68" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a58" order="S"/>
                     <bond atomRefs2="a16 a75" order="S"/>
                     <bond atomRefs2="a16 a81" order="S"/>
                     <bond atomRefs2="a16 a78" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a61" order="S"/>
                     <bond atomRefs2="a17 a67" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a17 a62" order="S"/>
                     <bond atomRefs2="a18 a48" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a18 a68" order="S"/>
                     <bond atomRefs2="a19 a72" order="S"/>
                     <bond atomRefs2="a19 a79" order="S"/>
                     <bond atomRefs2="a19 a76" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.000 0.003 0.007 0.002 0.002 -0.001 0.008 0.005 0.005 0.001 -0.001 -0.001 0.001 -0.000 0.001 0.002 0.001 -0.000 0.000 0.001 -0.000 0.003 -0.000 -0.001 0.001 -0.003 -0.002 0.002 0.005 0.000 -0.002 0.007 -0.000 0.007 0.008 0.001 0.001 0.004 0.004 0.001 0.014 0.009 0.001 0.004 0.004 0.003 0.000 0.003 0.004 0.006 -0.001 0.010 0.007 0.008 0.005 0.004 0.010 0.009 0.009 0.011 0.003 -0.001 0.006 -0.002 0.008 0.003 0.006 0.002 0.000 0.007 0.004 0.006 0.013 0.005 0.008 0.001 0.005 0.000 0.002 0.005 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">-0.000 0.003 -0.001 0.001 0.003 -0.002 0.009 0.009 -0.000 0.000 -0.003 -0.000 0.002 0.000 0.002 0.003 0.002 0.000 0.001 0.002 -0.000 0.004 0.001 -0.000 0.002 0.004 0.000 0.002 0.005 0.000 -0.001 0.007 0.000 0.007 0.011 0.003 0.002 0.006 0.003 0.002 0.015 0.115 -0.010 0.035 -0.016 0.027 -0.023 0.017 0.032 0.069 -0.028 0.115 0.053 0.074 0.083 0.072 0.050 0.099 0.137 0.106 0.038 -0.027 0.051 -0.047 0.048 0.020 0.040 0.017 -0.008 0.087 0.045 0.076 0.248 0.120 0.093 0.026 0.040 -0.007 0.028 0.050 0.050</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 0.270 1.065 1.411 1.036 1.521 1.470 1.379 0.860 0.803 1.267 -0.000 0.001 -0.000 0.001 0.001 0.001 -0.000 0.001 0.001 -0.000 -0.333 -0.043 -0.175 -0.451 0.162 -0.203 -0.107 -0.262 0.392 -0.030 0.006 -0.002 0.006 0.015 0.001 -0.002 0.008 -0.006 0.003 0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 0.276 1.071 1.415 1.042 1.519 1.487 1.394 0.864 0.804 1.263 -0.002 0.003 -0.000 0.004 0.006 0.004 -0.000 0.002 0.004 -0.001 -0.326 -0.042 -0.176 -0.448 0.163 -0.205 -0.103 -0.252 0.392 -0.032 0.020 -0.002 0.021 0.034 0.004 0.001 0.017 0.001 0.007 0.042 0.124 -0.009 0.039 -0.012 0.029 -0.022 0.020 0.036 0.075 -0.029 0.126 0.060 0.082 0.087 0.076 0.059 0.108 0.147 0.118 0.042 -0.028 0.057 -0.050 0.056 0.023 0.046 0.018 -0.008 0.094 0.049 0.081 0.261 0.125 0.101 0.026 0.045 -0.007 0.030 0.055 0.054</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.280</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.098</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.081</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.459</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.99684444</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.98675309</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.99179876</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6500</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1234784E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.21536"
                        xFract="0.49945024"
                        y3="4.49148"
                        yFract="0.53216588"
                        z3="10.20352"
                        zFract="0.45920432"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.26311"
                        xFract="0.50510782"
                        y3="6.40677"
                        yFract="0.75909597"
                        z3="8.66478"
                        zFract="0.3899541"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="-0.05618"
                        xFract="-0.0066564"
                        y3="4.22579"
                        yFract="0.50068602"
                        z3="6.45455"
                        zFract="0.2904838"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.21126"
                        xFract="0.49896445"
                        y3="-0.01469"
                        yFract="-0.00174052"
                        z3="6.35028"
                        zFract="0.28579118"/>
                  <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="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.33551"
                        xFract="0.75065284"
                        y3="0.01311"
                        yFract="0.00155332"
                        z3="8.45054"
                        zFract="0.38031233"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.21747"
                        xFract="0.49970024"
                        y3="2.10354"
                        yFract="0.2492346"
                        z3="4.18022"
                        zFract="0.18812871"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.33375"
                        xFract="0.75044431"
                        y3="4.20378"
                        yFract="0.4980782"
                        z3="4.24068"
                        zFract="0.19084968"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.13018"
                        xFract="0.252391"
                        y3="6.31466"
                        yFract="0.74818246"
                        z3="6.4030"
                        zFract="0.28816382"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.24606"
                        xFract="0.7400545"
                        y3="6.32905"
                        yFract="0.74988744"
                        z3="6.38557"
                        zFract="0.28737939"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.02871"
                        xFract="0.00340166"
                        y3="6.31609"
                        yFract="0.7483519"
                        z3="8.43532"
                        zFract="0.37962736"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.16846"
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                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a76" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a67" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a70" order="S"/>
                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a37 a77" order="S"/>
                  <bond atomRefs2="a37 a72" order="S"/>
                  <bond atomRefs2="a37 a74" order="S"/>
                  <bond atomRefs2="a37 a76" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a38 a72" order="S"/>
                  <bond atomRefs2="a38 a79" order="S"/>
                  <bond atomRefs2="a38 a74" order="S"/>
                  <bond atomRefs2="a38 a80" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a62" order="S"/>
                  <bond atomRefs2="a40 a70" order="S"/>
                  <bond atomRefs2="a40 a72" order="S"/>
                  <bond atomRefs2="a41 a77" order="S"/>
                  <bond atomRefs2="a41 a75" order="S"/>
                  <bond atomRefs2="a41 a73" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a65" 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>
